From 0ac361bece953e84c9820bb9b2409868e739d5b9 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 11 Jun 2026 12:13:02 +0200 Subject: [PATCH] Dateien nach "TMS" hochladen --- TMS/orca_nmr.out | 2538 +++++++++++++++++++++++ TMS/orca_opt.out | 4123 ++++++++++++++++++++++++++++++++++++++ TMS/orca_sscc.inp | 9 + TMS/orca_sscc.out | 4862 +++++++++++++++++++++++++++++++++++++++++++++ TMS/output | 54 + 5 files changed, 11586 insertions(+) create mode 100644 TMS/orca_nmr.out create mode 100644 TMS/orca_opt.out create mode 100644 TMS/orca_sscc.inp create mode 100644 TMS/orca_sscc.out create mode 100644 TMS/output diff --git a/TMS/orca_nmr.out b/TMS/orca_nmr.out new file mode 100644 index 0000000..510e1fa --- /dev/null +++ b/TMS/orca_nmr.out @@ -0,0 +1,2538 @@ + + ***************** + * 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 Jun 11 11:58:56 2026 + * Host name: algochem-pc1 + * Process ID: 51604 + * Working dir.: /home/kilian/NMRProject/TMS + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 -0.000000 -0.000000 + C 1.094446 1.094446 1.094446 + H 1.749078 1.749078 0.482207 + H 1.749078 0.482207 1.749078 + H 0.482206 1.749078 1.749078 + C -1.094446 -1.094446 1.094446 + H -1.749078 -0.482207 1.749078 + H -1.749078 -1.749078 0.482207 + H -0.482207 -1.749078 1.749078 + C 1.094446 -1.094446 -1.094446 + H 0.482207 -1.749078 -1.749078 + H 1.749078 -0.482207 -1.749078 + H 1.749078 -1.749078 -0.482207 + C -1.094446 1.094446 -1.094446 + H -1.749078 0.482207 -1.749078 + H -1.749078 1.749078 -0.482207 + H -0.482207 1.749078 -1.749078 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 + 1 C 6.0000 0 12.011 2.068203 2.068203 2.068203 + 2 H 1.0000 0 1.008 3.305278 3.305278 0.911239 + 3 H 1.0000 0 1.008 3.305278 0.911239 3.305278 + 4 H 1.0000 0 1.008 0.911237 3.305278 3.305278 + 5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203 + 6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278 + 7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239 + 8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278 + 9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203 + 10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278 + 11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278 + 12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239 + 13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203 + 14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278 + 15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239 + 16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.895636078141 0.00000000 0.00000000 + H 2 1 0 1.109920134050 111.25832471 0.00000000 + H 2 1 3 1.109920134050 111.25832471 240.00000000 + H 2 1 3 1.109920685656 111.25828165 120.00000000 + C 1 2 3 1.895636078141 109.47122063 180.00000085 + H 6 1 2 1.109920134050 111.25832471 60.00000000 + H 6 1 2 1.109920134050 111.25832471 180.00000085 + H 6 1 2 1.109920134050 111.25832471 300.00000000 + C 1 2 3 1.895636078141 109.47122063 60.00000000 + H 10 1 2 1.109920134050 111.25832471 180.00000085 + H 10 1 2 1.109920134050 111.25832471 300.00000000 + H 10 1 2 1.109920134050 111.25832471 60.00000000 + C 1 2 3 1.895636078141 109.47122063 300.00000000 + H 14 1 2 1.109920134050 111.25832471 179.99999915 + H 14 1 2 1.109920134050 111.25832471 300.00000000 + H 14 1 2 1.109920134050 111.25832471 60.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.582233037266 0.00000000 0.00000000 + H 2 1 0 2.097445083879 111.25832471 0.00000000 + H 2 1 3 2.097445083879 111.25832471 240.00000000 + H 2 1 3 2.097446126265 111.25828165 120.00000000 + C 1 2 3 3.582233037266 109.47122063 180.00000085 + H 6 1 2 2.097445083879 111.25832471 60.00000000 + H 6 1 2 2.097445083879 111.25832471 180.00000085 + H 6 1 2 2.097445083879 111.25832471 300.00000000 + C 1 2 3 3.582233037266 109.47122063 60.00000000 + H 10 1 2 2.097445083879 111.25832471 180.00000085 + H 10 1 2 2.097445083879 111.25832471 300.00000000 + H 10 1 2 2.097445083879 111.25832471 60.00000000 + C 1 2 3 3.582233037266 109.47122063 300.00000000 + H 14 1 2 2.097445083879 111.25832471 179.99999915 + H 14 1 2 2.097445083879 111.25832471 300.00000000 + H 14 1 2 2.097445083879 111.25832471 60.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 21s14p4d2f1g contracted to 6s9p4d2f1g pattern {1152111/611111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 + + + ************************************************************ + * 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 ... 17 +Number of basis functions ... 760 +Number of shells ... 234 +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 ... 3303 + # of shells in Aux-J ... 799 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3303 + # of shells in Aux-JK ... 799 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3303 + # of shells in Aux-C ... 799 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 234 + => 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 ... 27495 +Shell pairs after pre-screening ... 23661 +Total number of primitive shell pairs ... 70566 +Primitive shell pairs kept ... 44948 + la=0 lb=0: 2669 shell pairs + la=1 lb=0: 5950 shell pairs + la=1 lb=1: 3191 shell pairs + la=2 lb=0: 2984 shell pairs + la=2 lb=1: 3172 shell pairs + la=2 lb=2: 830 shell pairs + la=3 lb=0: 1448 shell pairs + la=3 lb=1: 1466 shell pairs + la=3 lb=2: 748 shell pairs + la=3 lb=3: 187 shell pairs + la=4 lb=0: 346 shell pairs + la=4 lb=1: 361 shell pairs + la=4 lb=2: 196 shell pairs + la=4 lb=3: 98 shell pairs + la=4 lb=4: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 760 fit in memory +:Max Core in MB = 4096.00 + MB in use = 37.34 + MB left = 4058.66 + MB needed = 8.83 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.818e-05 +Time for diagonalization ... 0.056 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.026 sec +Total time needed ... 0.085 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. +Core-polarized basis detected: some atoms will have their core + angular grid increased. + +Total number of grid points ... 75820 +Total number of batches ... 1193 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4460 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 61.3 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 .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 3303 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 50 + Basis Dimension Dim .... 760 + Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 49.997186352 + EX = -44.176831620 + EC = -1.649630344 + EX+EC = -45.826461964 +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 ( 0.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 58.6 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 -449.0334289585458691 0.00e+00 1.17e-03 2.65e-02 2.17e-01 0.700 1.7 + 2 -449.1845771451805831 -1.51e-01 8.03e-04 1.39e-02 1.00e-01 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -449.2378009229918234 -5.32e-02 3.55e-04 3.57e-03 2.66e-02 0.700 1.6 + 4 -449.2675973448988316 -2.98e-02 7.40e-04 1.73e-02 1.65e-02 0.000 1.5 + 5 -449.3349177096614540 -6.73e-02 1.46e-04 6.55e-03 9.87e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -449.3358011187926877 -8.83e-04 7.33e-05 2.03e-03 2.12e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 7 -449.3358668030265335 -6.57e-05 7.33e-05 1.49e-03 3.48e-04 1.6 + 8 -449.3358693401937671 -2.54e-06 1.58e-05 3.21e-04 3.19e-04 1.4 + 9 -449.3358747002426981 -5.36e-06 1.01e-05 1.31e-04 5.36e-05 1.4 + 10 -449.3358748549184156 -1.55e-07 1.60e-06 1.22e-04 3.72e-05 1.3 + 11 -449.3358748620423739 -7.12e-09 2.18e-06 3.43e-05 1.78e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -449.33587489944875 Eh -12227.05077 eV + +Components: +Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV +Electronic Energy : -692.87909024012390 Eh -18854.19857 eV +One Electron Energy: -1098.41423660770306 Eh -29889.37092 eV +Two Electron Energy: 405.53514636757916 Eh 11035.17235 eV + +Virial components: +Potential Energy : -897.02903603615709 Eh -24409.40102 eV +Kinetic Energy : 447.69316113670828 Eh 12182.35025 eV +Virial Ratio : 2.00366928491507 + +DFT components: +N(Alpha) : 25.000287168763 electrons +N(Beta) : 25.000287168763 electrons +N(Total) : 50.000574337527 electrons +E(X) : -45.527536134047 Eh +E(C) : -1.659200161585 Eh +E(XC) : -47.186736295632 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.1240e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4257e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1815e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1233e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7764e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.9325e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -65.640214 -1786.1610 + 1 2.0000 -9.966860 -271.2120 + 2 2.0000 -9.966860 -271.2120 + 3 2.0000 -9.966860 -271.2120 + 4 2.0000 -9.966859 -271.2120 + 5 2.0000 -5.083394 -138.3262 + 6 2.0000 -3.457178 -94.0746 + 7 2.0000 -3.457178 -94.0746 + 8 2.0000 -3.457178 -94.0746 + 9 2.0000 -0.661425 -17.9983 + 10 2.0000 -0.621024 -16.8989 + 11 2.0000 -0.621024 -16.8989 + 12 2.0000 -0.621024 -16.8989 + 13 2.0000 -0.411321 -11.1926 + 14 2.0000 -0.370764 -10.0890 + 15 2.0000 -0.370764 -10.0890 + 16 2.0000 -0.370763 -10.0890 + 17 2.0000 -0.356478 -9.7003 + 18 2.0000 -0.356478 -9.7003 + 19 2.0000 -0.340019 -9.2524 + 20 2.0000 -0.340019 -9.2524 + 21 2.0000 -0.340019 -9.2524 + 22 2.0000 -0.262696 -7.1483 + 23 2.0000 -0.262696 -7.1483 + 24 2.0000 -0.262696 -7.1483 + 25 0.0000 -0.011477 -0.3123 + 26 0.0000 0.020141 0.5481 + 27 0.0000 0.020141 0.5481 + 28 0.0000 0.020141 0.5481 + 29 0.0000 0.036426 0.9912 + 30 0.0000 0.036427 0.9912 + 31 0.0000 0.036427 0.9912 + 32 0.0000 0.061985 1.6867 + 33 0.0000 0.061985 1.6867 + 34 0.0000 0.072929 1.9845 + 35 0.0000 0.083362 2.2684 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Si: 0.373986 + 1 C : -0.399321 + 2 H : 0.101936 + 3 H : 0.101949 + 4 H : 0.101938 + 5 C : -0.399313 + 6 H : 0.101942 + 7 H : 0.101931 + 8 H : 0.101946 + 9 C : -0.399320 + 10 H : 0.101947 + 11 H : 0.101929 + 12 H : 0.101947 + 13 C : -0.399336 + 14 H : 0.101946 + 15 H : 0.101948 + 16 H : 0.101944 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Sis : 5.186951 s : 5.186951 + pz : 2.657238 p : 7.971719 + px : 2.657241 + py : 2.657240 + dz2 : 0.052066 d : 0.425640 + dxz : 0.107170 + dyz : 0.107170 + dx2y2 : 0.052066 + dxy : 0.107169 + f0 : 0.003349 f : 0.038486 + f+1 : 0.006505 + f-1 : 0.006505 + f+2 : 0.008399 + f-2 : 0.003241 + f+3 : 0.005243 + f-3 : 0.005243 + g0 : 0.000193 g : 0.003218 + g+1 : 0.000295 + g-1 : 0.000295 + g+2 : 0.000219 + g-2 : 0.000621 + g+3 : 0.000574 + g-3 : 0.000574 + g+4 : 0.000200 + g-4 : 0.000248 + + 1 C s : 3.202876 s : 3.202876 + pz : 1.045298 p : 3.135890 + px : 1.045297 + py : 1.045294 + dz2 : 0.002745 d : 0.057685 + dxz : 0.017398 + dyz : 0.017398 + dx2y2 : 0.002746 + dxy : 0.017398 + f0 : 0.000496 f : 0.002624 + f+1 : 0.000281 + f-1 : 0.000281 + f+2 : 0.000151 + f-2 : 0.000682 + f+3 : 0.000367 + f-3 : 0.000367 + g0 : 0.000007 g : 0.000246 + g+1 : 0.000011 + g-1 : 0.000011 + g+2 : 0.000001 + g-2 : 0.000076 + g+3 : 0.000067 + g-3 : 0.000067 + g+4 : 0.000005 + g-4 : 0.000001 + + 2 H s : 0.843596 s : 0.843596 + pz : 0.014553 p : 0.049547 + px : 0.017497 + py : 0.017497 + dz2 : 0.001106 d : 0.004828 + dxz : 0.000818 + dyz : 0.000818 + dx2y2 : 0.001000 + dxy : 0.001085 + f0 : 0.000014 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000010 + + 3 H s : 0.843584 s : 0.843584 + pz : 0.017497 p : 0.049546 + px : 0.017496 + py : 0.014553 + dz2 : 0.001027 d : 0.004828 + dxz : 0.001085 + dyz : 0.000818 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000007 + f-3 : 0.000010 + + 4 H s : 0.843594 s : 0.843594 + pz : 0.017497 p : 0.049546 + px : 0.014553 + py : 0.017496 + dz2 : 0.001027 d : 0.004828 + dxz : 0.000818 + dyz : 0.001085 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000008 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000007 + + 5 C s : 3.202877 s : 3.202877 + pz : 1.045296 p : 3.135881 + px : 1.045292 + py : 1.045293 + dz2 : 0.002745 d : 0.057684 + dxz : 0.017398 + dyz : 0.017398 + dx2y2 : 0.002745 + dxy : 0.017398 + f0 : 0.000496 f : 0.002624 + f+1 : 0.000281 + f-1 : 0.000281 + f+2 : 0.000151 + f-2 : 0.000682 + f+3 : 0.000367 + f-3 : 0.000367 + g0 : 0.000007 g : 0.000246 + g+1 : 0.000011 + g-1 : 0.000011 + g+2 : 0.000001 + g-2 : 0.000076 + g+3 : 0.000067 + g-3 : 0.000067 + g+4 : 0.000005 + g-4 : 0.000001 + + 6 H s : 0.843590 s : 0.843590 + pz : 0.017497 p : 0.049546 + px : 0.017496 + py : 0.014553 + dz2 : 0.001027 d : 0.004828 + dxz : 0.001085 + dyz : 0.000818 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000007 + f-3 : 0.000010 + + 7 H s : 0.843601 s : 0.843601 + pz : 0.014553 p : 0.049546 + px : 0.017496 + py : 0.017496 + dz2 : 0.001106 d : 0.004828 + dxz : 0.000818 + dyz : 0.000818 + dx2y2 : 0.001000 + dxy : 0.001085 + f0 : 0.000014 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000010 + + 8 H s : 0.843587 s : 0.843587 + pz : 0.017496 p : 0.049546 + px : 0.014553 + py : 0.017496 + dz2 : 0.001027 d : 0.004828 + dxz : 0.000818 + dyz : 0.001085 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000008 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000007 + + 9 C s : 3.202878 s : 3.202878 + pz : 1.045296 p : 3.135887 + px : 1.045294 + py : 1.045298 + dz2 : 0.002746 d : 0.057685 + dxz : 0.017398 + dyz : 0.017398 + dx2y2 : 0.002745 + dxy : 0.017398 + f0 : 0.000496 f : 0.002624 + f+1 : 0.000281 + f-1 : 0.000281 + f+2 : 0.000151 + f-2 : 0.000682 + f+3 : 0.000367 + f-3 : 0.000367 + g0 : 0.000007 g : 0.000246 + g+1 : 0.000011 + g-1 : 0.000011 + g+2 : 0.000001 + g-2 : 0.000076 + g+3 : 0.000067 + g-3 : 0.000067 + g+4 : 0.000005 + g-4 : 0.000001 + + 10 H s : 0.843586 s : 0.843586 + pz : 0.017496 p : 0.049546 + px : 0.014553 + py : 0.017497 + dz2 : 0.001027 d : 0.004828 + dxz : 0.000818 + dyz : 0.001085 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000008 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000007 + + 11 H s : 0.843603 s : 0.843603 + pz : 0.017497 p : 0.049547 + px : 0.017497 + py : 0.014553 + dz2 : 0.001027 d : 0.004828 + dxz : 0.001085 + dyz : 0.000818 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000007 + f-3 : 0.000010 + + 12 H s : 0.843586 s : 0.843586 + pz : 0.014553 p : 0.049545 + px : 0.017496 + py : 0.017496 + dz2 : 0.001106 d : 0.004828 + dxz : 0.000818 + dyz : 0.000818 + dx2y2 : 0.001000 + dxy : 0.001085 + f0 : 0.000014 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000010 + + 13 C s : 3.202885 s : 3.202885 + pz : 1.045298 p : 3.135895 + px : 1.045299 + py : 1.045299 + dz2 : 0.002746 d : 0.057686 + dxz : 0.017398 + dyz : 0.017398 + dx2y2 : 0.002746 + dxy : 0.017398 + f0 : 0.000496 f : 0.002624 + f+1 : 0.000281 + f-1 : 0.000281 + f+2 : 0.000151 + f-2 : 0.000682 + f+3 : 0.000367 + f-3 : 0.000367 + g0 : 0.000007 g : 0.000246 + g+1 : 0.000011 + g-1 : 0.000011 + g+2 : 0.000001 + g-2 : 0.000076 + g+3 : 0.000067 + g-3 : 0.000067 + g+4 : 0.000005 + g-4 : 0.000001 + + 14 H s : 0.843587 s : 0.843587 + pz : 0.017496 p : 0.049546 + px : 0.017496 + py : 0.014553 + dz2 : 0.001027 d : 0.004828 + dxz : 0.001085 + dyz : 0.000818 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000007 + f-3 : 0.000010 + + 15 H s : 0.843584 s : 0.843584 + pz : 0.014553 p : 0.049546 + px : 0.017496 + py : 0.017496 + dz2 : 0.001106 d : 0.004828 + dxz : 0.000818 + dyz : 0.000818 + dx2y2 : 0.001000 + dxy : 0.001085 + f0 : 0.000014 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000010 + + 16 H s : 0.843589 s : 0.843589 + pz : 0.017497 p : 0.049546 + px : 0.014553 + py : 0.017497 + dz2 : 0.001027 d : 0.004828 + dxz : 0.000818 + dyz : 0.001085 + dx2y2 : 0.001079 + dxy : 0.000818 + f0 : 0.000011 f : 0.000094 + f+1 : 0.000008 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000046 + f+3 : 0.000010 + f-3 : 0.000007 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Si: 0.939268 + 1 C : 0.113367 + 2 H : -0.116062 + 3 H : -0.116061 + 4 H : -0.116061 + 5 C : 0.113368 + 6 H : -0.116061 + 7 H : -0.116062 + 8 H : -0.116061 + 9 C : 0.113367 + 10 H : -0.116061 + 11 H : -0.116062 + 12 H : -0.116061 + 13 C : 0.113367 + 14 H : -0.116061 + 15 H : -0.116061 + 16 H : -0.116061 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Sis : 4.444708 s : 4.444708 + pz : 2.593735 p : 7.781205 + px : 2.593735 + py : 2.593735 + dz2 : 0.085151 d : 0.682618 + dxz : 0.170772 + dyz : 0.170772 + dx2y2 : 0.085151 + dxy : 0.170772 + f0 : 0.014040 f : 0.136517 + f+1 : 0.021369 + f-1 : 0.021369 + f+2 : 0.025766 + f-2 : 0.017100 + f+3 : 0.018437 + f-3 : 0.018437 + g0 : 0.001043 g : 0.015685 + g+1 : 0.001531 + g-1 : 0.001531 + g+2 : 0.001085 + g-2 : 0.002820 + g+3 : 0.002636 + g-3 : 0.002636 + g+4 : 0.001055 + g-4 : 0.001347 + + 1 C s : 2.551337 s : 2.551337 + pz : 1.009438 p : 3.028315 + px : 1.009438 + py : 1.009438 + dz2 : 0.012563 d : 0.278353 + dxz : 0.084409 + dyz : 0.084409 + dx2y2 : 0.012563 + dxy : 0.084409 + f0 : 0.005360 f : 0.027834 + f+1 : 0.002649 + f-1 : 0.002649 + f+2 : 0.001022 + f-2 : 0.008688 + f+3 : 0.003733 + f-3 : 0.003733 + g0 : 0.000156 g : 0.000794 + g+1 : 0.000046 + g-1 : 0.000046 + g+2 : 0.000007 + g-2 : 0.000139 + g+3 : 0.000126 + g-3 : 0.000126 + g+4 : 0.000114 + g-4 : 0.000033 + + 2 H s : 0.776498 s : 0.776498 + pz : 0.086871 p : 0.270471 + px : 0.091800 + py : 0.091800 + dz2 : 0.014533 d : 0.067442 + dxz : 0.012122 + dyz : 0.012122 + dx2y2 : 0.014454 + dxy : 0.014212 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000258 + f-1 : 0.000258 + f+2 : 0.000323 + f-2 : 0.000271 + f+3 : 0.000217 + f-3 : 0.000217 + + 3 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.091800 + py : 0.086871 + dz2 : 0.014473 d : 0.067442 + dxz : 0.014212 + dyz : 0.012122 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000283 + f-1 : 0.000242 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000192 + f-3 : 0.000187 + + 4 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.086871 + py : 0.091800 + dz2 : 0.014473 d : 0.067442 + dxz : 0.012122 + dyz : 0.014212 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000242 + f-1 : 0.000283 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000187 + f-3 : 0.000192 + + 5 C s : 2.551337 s : 2.551337 + pz : 1.009438 p : 3.028315 + px : 1.009438 + py : 1.009438 + dz2 : 0.012563 d : 0.278353 + dxz : 0.084409 + dyz : 0.084409 + dx2y2 : 0.012563 + dxy : 0.084409 + f0 : 0.005360 f : 0.027834 + f+1 : 0.002649 + f-1 : 0.002649 + f+2 : 0.001022 + f-2 : 0.008688 + f+3 : 0.003733 + f-3 : 0.003733 + g0 : 0.000156 g : 0.000794 + g+1 : 0.000046 + g-1 : 0.000046 + g+2 : 0.000007 + g-2 : 0.000139 + g+3 : 0.000126 + g-3 : 0.000126 + g+4 : 0.000114 + g-4 : 0.000033 + + 6 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.091800 + py : 0.086871 + dz2 : 0.014473 d : 0.067442 + dxz : 0.014212 + dyz : 0.012122 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000283 + f-1 : 0.000242 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000192 + f-3 : 0.000187 + + 7 H s : 0.776498 s : 0.776498 + pz : 0.086871 p : 0.270471 + px : 0.091800 + py : 0.091800 + dz2 : 0.014533 d : 0.067442 + dxz : 0.012122 + dyz : 0.012122 + dx2y2 : 0.014454 + dxy : 0.014212 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000258 + f-1 : 0.000258 + f+2 : 0.000323 + f-2 : 0.000271 + f+3 : 0.000217 + f-3 : 0.000217 + + 8 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.086871 + py : 0.091800 + dz2 : 0.014473 d : 0.067442 + dxz : 0.012122 + dyz : 0.014212 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000242 + f-1 : 0.000283 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000187 + f-3 : 0.000192 + + 9 C s : 2.551337 s : 2.551337 + pz : 1.009438 p : 3.028315 + px : 1.009438 + py : 1.009438 + dz2 : 0.012563 d : 0.278353 + dxz : 0.084409 + dyz : 0.084409 + dx2y2 : 0.012563 + dxy : 0.084409 + f0 : 0.005360 f : 0.027834 + f+1 : 0.002649 + f-1 : 0.002649 + f+2 : 0.001022 + f-2 : 0.008688 + f+3 : 0.003733 + f-3 : 0.003733 + g0 : 0.000156 g : 0.000794 + g+1 : 0.000046 + g-1 : 0.000046 + g+2 : 0.000007 + g-2 : 0.000139 + g+3 : 0.000126 + g-3 : 0.000126 + g+4 : 0.000114 + g-4 : 0.000033 + + 10 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.086871 + py : 0.091800 + dz2 : 0.014473 d : 0.067442 + dxz : 0.012122 + dyz : 0.014212 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000242 + f-1 : 0.000283 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000187 + f-3 : 0.000192 + + 11 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.091800 + py : 0.086871 + dz2 : 0.014473 d : 0.067442 + dxz : 0.014212 + dyz : 0.012122 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000283 + f-1 : 0.000242 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000192 + f-3 : 0.000187 + + 12 H s : 0.776498 s : 0.776498 + pz : 0.086871 p : 0.270471 + px : 0.091800 + py : 0.091800 + dz2 : 0.014533 d : 0.067442 + dxz : 0.012122 + dyz : 0.012122 + dx2y2 : 0.014454 + dxy : 0.014212 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000258 + f-1 : 0.000258 + f+2 : 0.000323 + f-2 : 0.000271 + f+3 : 0.000217 + f-3 : 0.000217 + + 13 C s : 2.551337 s : 2.551337 + pz : 1.009438 p : 3.028315 + px : 1.009438 + py : 1.009438 + dz2 : 0.012563 d : 0.278353 + dxz : 0.084409 + dyz : 0.084409 + dx2y2 : 0.012563 + dxy : 0.084409 + f0 : 0.005360 f : 0.027834 + f+1 : 0.002649 + f-1 : 0.002649 + f+2 : 0.001022 + f-2 : 0.008688 + f+3 : 0.003733 + f-3 : 0.003733 + g0 : 0.000156 g : 0.000794 + g+1 : 0.000046 + g-1 : 0.000046 + g+2 : 0.000007 + g-2 : 0.000139 + g+3 : 0.000126 + g-3 : 0.000126 + g+4 : 0.000114 + g-4 : 0.000033 + + 14 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.091800 + py : 0.086871 + dz2 : 0.014473 d : 0.067442 + dxz : 0.014212 + dyz : 0.012122 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000283 + f-1 : 0.000242 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000192 + f-3 : 0.000187 + + 15 H s : 0.776498 s : 0.776498 + pz : 0.086871 p : 0.270471 + px : 0.091800 + py : 0.091800 + dz2 : 0.014533 d : 0.067442 + dxz : 0.012122 + dyz : 0.012122 + dx2y2 : 0.014454 + dxy : 0.014212 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000258 + f-1 : 0.000258 + f+2 : 0.000323 + f-2 : 0.000271 + f+3 : 0.000217 + f-3 : 0.000217 + + 16 H s : 0.776498 s : 0.776498 + pz : 0.091800 p : 0.270471 + px : 0.086871 + py : 0.091800 + dz2 : 0.014473 d : 0.067442 + dxz : 0.012122 + dyz : 0.014212 + dx2y2 : 0.014513 + dxy : 0.012122 + f0 : 0.000106 f : 0.001651 + f+1 : 0.000242 + f-1 : 0.000283 + f+2 : 0.000369 + f-2 : 0.000271 + f+3 : 0.000187 + f-3 : 0.000192 + + + + ***************************** + * 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 Si 13.6260 14.0000 0.3740 4.2296 4.2296 0.0000 + 1 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 + 2 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 + 3 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 4 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 5 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 + 6 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 7 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 + 8 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 9 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 + 10 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 11 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 12 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 + 13 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 + 14 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 15 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 + 16 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Si, 1-C ) : 0.9683 B( 0-Si, 5-C ) : 0.9683 B( 0-Si, 9-C ) : 0.9683 +B( 0-Si, 13-C ) : 0.9683 B( 1-C , 2-H ) : 0.9824 B( 1-C , 3-H ) : 0.9824 +B( 1-C , 4-H ) : 0.9824 B( 5-C , 6-H ) : 0.9824 B( 5-C , 7-H ) : 0.9824 +B( 5-C , 8-H ) : 0.9824 B( 9-C , 10-H ) : 0.9824 B( 9-C , 11-H ) : 0.9824 +B( 9-C , 12-H ) : 0.9824 B( 13-C , 14-H ) : 0.9824 B( 13-C , 15-H ) : 0.9824 +B( 13-C , 16-H ) : 0.9824 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 18 sec + +Total time .... 18.356 sec +Sum of individual times .... 17.292 sec ( 94.2%) + +SCF preparation .... 0.471 sec ( 2.6%) +Fock matrix formation .... 14.630 sec ( 79.7%) + Startup .... 0.039 sec ( 0.3% of F) + Split-RI-J .... 8.962 sec ( 61.3% of F) + XC integration .... 6.509 sec ( 44.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.571 sec ( 8.8% of XC) + Density eval. .... 2.354 sec ( 36.2% of XC) + XC-Functional eval. .... 0.062 sec ( 0.9% of XC) + XC-Potential eval. .... 3.337 sec ( 51.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.162 sec ( 0.9%) +Total Energy calculation .... 0.065 sec ( 0.4%) +Population analysis .... 0.097 sec ( 0.5%) +Orbital Transformation .... 0.259 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.050 sec ( 5.7%) +SOSCF solution .... 0.559 sec ( 3.0%) +Finished LeanSCF after 18.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 73.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 17 +Number of basis functions ... 760 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 17 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0000, 0.0000, -0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 5.9 sec) + DFT XC-terms ... done ( 11.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 25 NV= 735 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.3 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 2.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 19.8 sec) + + +Property integrals calculated in 19.9 sec + +Maximum memory used throughout the entire PROPINT-calculation: 147.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -449.335874899449 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 17 +Number of basis functions ... 760 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.000000 0.000000 -0.000000 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 51 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 760 +Dimension of the CPSCF-problem ... 18375 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 8.9974e-02 ( 0.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 7.2493e-04 ( 0.6 sec 0/ 3 done) + ITERATION 2: ||err||_max = 8.6813e-06 ( 0.6 sec 3/ 3 done) + +CP-SCF equations solved in 1.9 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 89.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 17 +Number of basis functions ... 760 +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 ... -0.000000 0.000000 -0.000000 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 17 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -449.3358748994487541 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000000762 -0.000000089 -0.000000011 +Nuclear contribution : -0.000000810 0.000000000 -0.000000000 + ----------------------------------------- +Total Dipole Moment : -0.000000048 -0.000000089 -0.000000011 + ----------------------------------------- +Magnitude (a.u.) : 0.000000102 +Magnitude (Debye) : 0.000000260 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.101362 0.101362 0.101362 +Rotational constants in MHz : 3038.769918 3038.769880 3038.769825 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.7 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0Si: + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 884.393 0.000 -0.000 + 0.000 884.393 0.000 + -0.000 -0.000 884.393 + +Paramagnetic contribution to the shielding tensor (ppm): + -544.568 -0.000 0.000 + -0.000 -544.568 0.000 + 0.000 0.000 -544.568 + +Total shielding tensor (ppm): + 339.825 0.000 0.000 + 0.000 339.825 0.000 + 0.000 0.000 339.825 + + + Diagonalized sT*s matrix: + + sDSO 884.393 884.393 884.393 iso= 884.393 + sPSO -544.568 -544.568 -544.568 iso= -544.568 + --------------- --------------- --------------- + Total 339.825 339.825 339.825 iso= 339.825 + + Orientation: + X 0.9433905 -0.0585327 0.3264785 + Y -0.1868534 0.7194662 0.6689201 + Z -0.2740440 -0.6920565 0.6678006 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.621 6.722 6.722 + 6.722 250.621 6.722 + 6.722 6.722 250.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -70.889 -4.306 -4.306 + -4.306 -70.889 -4.306 + -4.305 -4.306 -70.889 + +Total shielding tensor (ppm): + 179.732 2.416 2.416 + 2.416 179.732 2.416 + 2.416 2.416 179.732 + + + Diagonalized sT*s matrix: + + sDSO 243.899 243.899 264.065 iso= 250.621 + sPSO -66.583 -66.584 -79.500 iso= -70.889 + --------------- --------------- --------------- + Total 177.316 177.316 184.565 iso= 179.732 + + Orientation: + X 0.0370409 0.8156583 0.5773470 + Y -0.7248988 -0.3757475 0.5773521 + Z 0.6878588 -0.4399038 0.5773517 + + -------------- + Nucleus 2H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 9.381 -1.214 + 9.380 32.631 -1.214 + -3.578 -3.578 26.263 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 -4.949 -0.684 + -4.949 -0.738 -0.684 + 1.972 1.972 3.282 + +Total shielding tensor (ppm): + 31.893 4.431 -1.899 + 4.431 31.893 -1.899 + -1.606 -1.606 29.545 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071067 0.2215794 -0.6714929 + Y -0.7071069 0.2215794 -0.6714927 + Z 0.0000000 0.9496342 0.3133606 + + -------------- + Nucleus 3H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 -1.214 9.381 + -3.578 26.263 -3.578 + 9.380 -1.214 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 -0.684 -4.949 + 1.972 3.282 1.972 + -4.949 -0.684 -0.738 + +Total shielding tensor (ppm): + 31.893 -1.899 4.431 + -1.606 29.545 -1.606 + 4.431 -1.899 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.508 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X -0.7071067 0.2215795 0.6714928 + Y 0.0000001 0.9496342 -0.3133606 + Z 0.7071069 0.2215793 0.6714927 + + -------------- + Nucleus 4H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.263 -3.578 -3.578 + -1.214 32.631 9.381 + -1.214 9.381 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.282 1.972 1.972 + -0.684 -0.738 -4.949 + -0.684 -4.949 -0.738 + +Total shielding tensor (ppm): + 29.545 -1.606 -1.606 + -1.899 31.893 4.431 + -1.899 4.431 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.0000001 0.9496341 -0.3133609 + Y 0.7071068 0.2215795 0.6714927 + Z -0.7071067 0.2215797 0.6714927 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.621 6.722 -6.722 + 6.722 250.621 -6.722 + -6.722 -6.722 250.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -70.889 -4.305 4.305 + -4.305 -70.889 4.305 + 4.306 4.306 -70.889 + +Total shielding tensor (ppm): + 179.732 2.416 -2.416 + 2.416 179.732 -2.416 + -2.416 -2.416 179.732 + + + Diagonalized sT*s matrix: + + sDSO 243.899 243.899 264.065 iso= 250.621 + sPSO -66.584 -66.583 -79.500 iso= -70.889 + --------------- --------------- --------------- + Total 177.316 177.316 184.565 iso= 179.732 + + Orientation: + X 0.7935071 0.1923872 -0.5773505 + Y -0.5633660 0.5910037 -0.5773502 + Z 0.2301415 0.7833912 0.5773501 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 -1.214 -9.380 + -3.578 26.263 3.578 + -9.380 1.214 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 -0.684 4.949 + 1.972 3.282 -1.972 + 4.949 0.684 -0.738 + +Total shielding tensor (ppm): + 31.893 -1.899 -4.431 + -1.606 29.545 1.606 + -4.431 1.899 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X -0.7071067 0.2215797 -0.6714928 + Y 0.0000005 0.9496342 0.3133606 + Z -0.7071069 -0.2215790 0.6714928 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 9.381 1.214 + 9.381 32.631 1.214 + 3.578 3.578 26.263 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 -4.949 0.684 + -4.949 -0.738 0.684 + -1.972 -1.972 3.282 + +Total shielding tensor (ppm): + 31.893 4.431 1.899 + 4.431 31.893 1.899 + 1.606 1.606 29.545 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071069 0.2215792 0.6714928 + Y -0.7071067 0.2215796 0.6714928 + Z -0.0000003 -0.9496342 0.3133606 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.263 -3.578 3.578 + -1.214 32.631 -9.380 + 1.214 -9.381 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.282 1.972 -1.972 + -0.684 -0.738 4.949 + 0.684 4.949 -0.738 + +Total shielding tensor (ppm): + 29.545 -1.606 1.606 + -1.899 31.893 -4.431 + 1.899 -4.431 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.508 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X -0.0000005 0.9496342 0.3133606 + Y 0.7071067 0.2215797 -0.6714928 + Z 0.7071069 -0.2215791 0.6714928 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.621 -6.721 -6.722 + -6.722 250.621 6.722 + -6.722 6.722 250.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -70.889 4.305 4.306 + 4.306 -70.889 -4.306 + 4.306 -4.306 -70.889 + +Total shielding tensor (ppm): + 179.732 -2.416 -2.416 + -2.416 179.732 2.416 + -2.416 2.416 179.732 + + + Diagonalized sT*s matrix: + + sDSO 243.899 243.899 264.065 iso= 250.621 + sPSO -66.583 -66.584 -79.500 iso= -70.889 + --------------- --------------- --------------- + Total 177.316 177.316 184.565 iso= 179.732 + + Orientation: + X -0.6214234 0.5296218 -0.5773506 + Y 0.1479545 0.8029799 0.5773498 + Z -0.7693779 -0.2733570 0.5773505 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.263 3.578 3.578 + 1.214 32.631 9.381 + 1.214 9.380 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.282 -1.972 -1.972 + 0.684 -0.738 -4.949 + 0.684 -4.949 -0.738 + +Total shielding tensor (ppm): + 29.545 1.606 1.606 + 1.899 31.893 4.431 + 1.899 4.431 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X -0.0000002 0.9496342 0.3133605 + Y 0.7071068 -0.2215792 0.6714928 + Z -0.7071068 -0.2215795 0.6714928 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 1.214 -9.381 + 3.578 26.263 -3.578 + -9.381 -1.214 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 0.684 4.949 + -1.972 3.282 1.972 + 4.949 -0.684 -0.738 + +Total shielding tensor (ppm): + 31.893 1.899 -4.431 + 1.606 29.545 -1.606 + -4.431 -1.899 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071067 0.2215796 -0.6714928 + Y 0.0000003 -0.9496342 -0.3133606 + Z 0.7071069 -0.2215791 0.6714928 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 -9.380 1.214 + -9.381 32.631 -1.214 + 3.578 -3.578 26.263 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 4.949 0.684 + 4.949 -0.738 -0.684 + -1.972 1.972 3.282 + +Total shielding tensor (ppm): + 31.893 -4.431 1.899 + -4.431 31.893 -1.899 + 1.606 -1.606 29.545 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.508 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071067 -0.2215796 0.6714928 + Y 0.7071068 0.2215791 -0.6714928 + Z 0.0000003 0.9496342 0.3133606 + + -------------- + Nucleus 13C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.621 -6.722 6.722 + -6.722 250.621 -6.722 + 6.722 -6.722 250.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -70.889 4.306 -4.306 + 4.306 -70.889 4.306 + -4.306 4.306 -70.889 + +Total shielding tensor (ppm): + 179.732 -2.416 2.416 + -2.416 179.732 -2.416 + 2.416 -2.416 179.732 + + + Diagonalized sT*s matrix: + + sDSO 243.899 243.899 264.066 iso= 250.621 + sPSO -66.583 -66.583 -79.501 iso= -70.889 + --------------- --------------- --------------- + Total 177.316 177.316 184.565 iso= 179.732 + + Orientation: + X -0.5088838 0.6385169 0.5773503 + Y 0.2985298 0.7599648 -0.5773504 + Z 0.8074139 0.1214480 0.5773501 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 1.214 9.381 + 3.578 26.263 3.578 + 9.381 1.214 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 0.684 -4.949 + -1.972 3.282 -1.972 + -4.949 0.684 -0.738 + +Total shielding tensor (ppm): + 31.893 1.899 4.431 + 1.606 29.545 1.606 + 4.431 1.899 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.508 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071068 0.2215793 0.6714928 + Y -0.0000002 -0.9496342 0.3133606 + Z -0.7071067 0.2215795 0.6714928 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.631 -9.381 -1.214 + -9.381 32.631 1.214 + -3.578 3.578 26.263 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.738 4.949 -0.684 + 4.949 -0.738 0.684 + 1.972 -1.972 3.282 + +Total shielding tensor (ppm): + 31.893 -4.431 -1.899 + -4.431 31.893 1.899 + -1.606 1.606 29.545 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.508 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.7071067 -0.2215797 -0.6714928 + Y 0.7071069 0.2215791 0.6714928 + Z -0.0000004 -0.9496342 0.3133606 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.263 3.578 -3.578 + 1.214 32.631 -9.381 + -1.214 -9.381 32.631 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.282 -1.972 1.972 + 0.684 -0.738 4.949 + -0.684 4.949 -0.738 + +Total shielding tensor (ppm): + 29.545 1.606 -1.606 + 1.899 31.893 -4.431 + -1.899 -4.431 31.893 + + + Diagonalized sT*s matrix: + + sDSO 23.251 25.793 42.482 iso= 30.509 + sPSO 4.211 2.943 -5.348 iso= 0.602 + --------------- --------------- --------------- + Total 27.462 28.736 37.134 iso= 31.111 + + Orientation: + X 0.0000002 0.9496342 -0.3133606 + Y 0.7071068 -0.2215795 -0.6714928 + Z 0.7071068 0.2215793 0.6714928 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 Si 339.825 0.000 + 1 C 179.732 7.249 + 2 H 31.111 9.035 + 3 H 31.111 9.035 + 4 H 31.111 9.035 + 5 C 179.732 7.249 + 6 H 31.111 9.035 + 7 H 31.111 9.035 + 8 H 31.111 9.035 + 9 C 179.732 7.249 + 10 H 31.111 9.035 + 11 H 31.111 9.035 + 12 H 31.111 9.035 + 13 C 179.732 7.249 + 14 H 31.111 9.035 + 15 H 31.111 9.035 + 16 H 31.111 9.035 + + +NMR shielding tensor and spin rotation calculation done in 0.7 sec + +Maximum memory used throughout the entire PROP-calculation: 69.7 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 46.854 sec (= 0.781 min) +Startup calculation ... 2.042 sec (= 0.034 min) 4.4 % +SCF iterations ... 19.793 sec (= 0.330 min) 42.2 % +Property integrals ... 20.645 sec (= 0.344 min) 44.1 % +SCF Response ... 2.856 sec (= 0.048 min) 6.1 % +Property calculations ... 1.518 sec (= 0.025 min) 3.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 47 seconds 581 msec diff --git a/TMS/orca_opt.out b/TMS/orca_opt.out new file mode 100644 index 0000000..4a1dd28 --- /dev/null +++ b/TMS/orca_opt.out @@ -0,0 +1,4123 @@ + + ***************** + * 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 Jun 11 11:58:34 2026 + * Host name: algochem-pc1 + * Process ID: 50537 + * Working dir.: /home/kilian/NMRProject/TMS + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 51 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 70 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,Si 0) 1.8876 0.436566 + 2. B(H 2,C 1) 1.0957 0.352596 + 3. B(H 3,C 1) 1.0957 0.352596 + 4. B(H 4,C 1) 1.0957 0.352596 + 5. B(C 5,Si 0) 1.8876 0.436566 + 6. B(H 6,C 5) 1.0957 0.352596 + 7. B(H 7,C 5) 1.0957 0.352596 + 8. B(H 8,C 5) 1.0957 0.352596 + 9. B(C 9,Si 0) 1.8876 0.436566 + 10. B(H 10,C 9) 1.0957 0.352596 + 11. B(H 11,C 9) 1.0957 0.352596 + 12. B(H 12,C 9) 1.0957 0.352596 + 13. B(C 13,Si 0) 1.8876 0.436566 + 14. B(H 14,C 13) 1.0957 0.352596 + 15. B(H 15,C 13) 1.0957 0.352596 + 16. B(H 16,C 13) 1.0957 0.352596 + 17. A(C 9,Si 0,C 13) 109.4712 0.446418 + 18. A(C 5,Si 0,C 13) 109.4712 0.446418 + 19. A(C 1,Si 0,C 5) 109.4712 0.446418 + 20. A(C 1,Si 0,C 9) 109.4712 0.446418 + 21. A(C 5,Si 0,C 9) 109.4712 0.446418 + 22. A(C 1,Si 0,C 13) 109.4712 0.446418 + 23. A(H 2,C 1,H 3) 107.5317 0.288924 + 24. A(Si 0,C 1,H 2) 111.3473 0.356314 + 25. A(H 3,C 1,H 4) 107.5317 0.288924 + 26. A(H 2,C 1,H 4) 107.5317 0.288924 + 27. A(Si 0,C 1,H 4) 111.3473 0.356314 + 28. A(Si 0,C 1,H 3) 111.3473 0.356314 + 29. A(H 7,C 5,H 8) 107.5317 0.288924 + 30. A(H 6,C 5,H 8) 107.5317 0.288924 + 31. A(Si 0,C 5,H 8) 111.3473 0.356314 + 32. A(H 6,C 5,H 7) 107.5317 0.288924 + 33. A(Si 0,C 5,H 7) 111.3473 0.356314 + 34. A(Si 0,C 5,H 6) 111.3473 0.356314 + 35. A(H 11,C 9,H 12) 107.5317 0.288924 + 36. A(H 10,C 9,H 12) 107.5317 0.288924 + 37. A(Si 0,C 9,H 12) 111.3473 0.356314 + 38. A(H 10,C 9,H 11) 107.5317 0.288924 + 39. A(Si 0,C 9,H 11) 111.3473 0.356314 + 40. A(Si 0,C 9,H 10) 111.3473 0.356314 + 41. A(H 15,C 13,H 16) 107.5317 0.288924 + 42. A(H 14,C 13,H 16) 107.5317 0.288924 + 43. A(Si 0,C 13,H 16) 111.3473 0.356314 + 44. A(H 14,C 13,H 15) 107.5317 0.288924 + 45. A(Si 0,C 13,H 15) 111.3473 0.356314 + 46. A(Si 0,C 13,H 14) 111.3473 0.356314 + 47. D(H 3,C 1,Si 0,C 13) 180.0000 0.010000 + 48. D(H 3,C 1,Si 0,C 5) 60.0000 0.010000 + 49. D(H 2,C 1,Si 0,C 13) -60.0000 0.010000 + 50. D(H 2,C 1,Si 0,C 5) 180.0000 0.010000 + 51. D(H 3,C 1,Si 0,C 9) -60.0000 0.010000 + 52. D(H 2,C 1,Si 0,C 9) 60.0000 0.010000 + 53. D(H 6,C 5,Si 0,C 1) 60.0000 0.010000 + 54. D(H 7,C 5,Si 0,C 13) 60.0000 0.010000 + 55. D(H 7,C 5,Si 0,C 9) -60.0000 0.010000 + 56. D(H 7,C 5,Si 0,C 1) 180.0000 0.010000 + 57. D(H 6,C 5,Si 0,C 13) -60.0000 0.010000 + 58. D(H 6,C 5,Si 0,C 9) 180.0000 0.010000 + 59. D(H 10,C 9,Si 0,C 13) -60.0000 0.010000 + 60. D(H 10,C 9,Si 0,C 5) 60.0000 0.010000 + 61. D(H 10,C 9,Si 0,C 1) 180.0000 0.010000 + 62. D(H 11,C 9,Si 0,C 13) 60.0000 0.010000 + 63. D(H 11,C 9,Si 0,C 5) 180.0000 0.010000 + 64. D(H 11,C 9,Si 0,C 1) -60.0000 0.010000 + 65. D(H 15,C 13,Si 0,C 9) 180.0000 0.010000 + 66. D(H 15,C 13,Si 0,C 5) 60.0000 0.010000 + 67. D(H 15,C 13,Si 0,C 1) -60.0000 0.010000 + 68. D(H 14,C 13,Si 0,C 9) 60.0000 0.010000 + 69. D(H 14,C 13,Si 0,C 5) -60.0000 0.010000 + 70. D(H 14,C 13,Si 0,C 1) 180.0000 0.010000 + ----------------------------------------------------------------- + +Number of atoms .... 17 +Number of degrees of freedom .... 70 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 0.000000 0.000000 + C 1.089797 1.089797 1.089797 + H 1.736724 1.736724 0.486804 + H 1.736724 0.486804 1.736724 + H 0.486804 1.736724 1.736724 + C -1.089797 -1.089797 1.089797 + H -1.736724 -0.486804 1.736724 + H -1.736724 -1.736724 0.486804 + H -0.486804 -1.736724 1.736724 + C 1.089797 -1.089797 -1.089797 + H 0.486804 -1.736724 -1.736724 + H 1.736724 -0.486804 -1.736724 + H 1.736724 -1.736724 -0.486804 + C -1.089797 1.089797 -1.089797 + H -1.736724 0.486804 -1.736724 + H -1.736724 1.736724 -0.486804 + H -0.486804 1.736724 -1.736724 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.059418 2.059418 2.059418 + 2 H 1.0000 0 1.008 3.281933 3.281933 0.919926 + 3 H 1.0000 0 1.008 3.281933 0.919926 3.281933 + 4 H 1.0000 0 1.008 0.919926 3.281933 3.281933 + 5 C 6.0000 0 12.011 -2.059418 -2.059418 2.059418 + 6 H 1.0000 0 1.008 -3.281933 -0.919926 3.281933 + 7 H 1.0000 0 1.008 -3.281933 -3.281933 0.919926 + 8 H 1.0000 0 1.008 -0.919926 -3.281933 3.281933 + 9 C 6.0000 0 12.011 2.059418 -2.059418 -2.059418 + 10 H 1.0000 0 1.008 0.919926 -3.281933 -3.281933 + 11 H 1.0000 0 1.008 3.281933 -0.919926 -3.281933 + 12 H 1.0000 0 1.008 3.281933 -3.281933 -0.919926 + 13 C 6.0000 0 12.011 -2.059418 2.059418 -2.059418 + 14 H 1.0000 0 1.008 -3.281933 0.919926 -3.281933 + 15 H 1.0000 0 1.008 -3.281933 3.281933 -0.919926 + 16 H 1.0000 0 1.008 -0.919926 3.281933 -3.281933 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.887583773936 0.00000000 0.00000000 + H 2 1 0 1.095732469496 111.34729835 0.00000000 + H 2 1 3 1.095732469496 111.34729835 240.00000000 + H 2 1 3 1.095732469496 111.34729835 120.00000000 + C 1 2 3 1.887583773936 109.47122063 180.00000085 + H 6 1 2 1.095732469496 111.34729835 60.00000000 + H 6 1 2 1.095732469496 111.34729835 180.00000085 + H 6 1 2 1.095732469496 111.34729835 300.00000000 + C 1 2 3 1.887583773936 109.47122063 60.00000000 + H 10 1 2 1.095732469496 111.34729835 180.00000000 + H 10 1 2 1.095732469496 111.34729835 300.00000000 + H 10 1 2 1.095732469496 111.34729835 60.00000000 + C 1 2 3 1.887583773936 109.47122063 300.00000000 + H 14 1 2 1.095732469496 111.34729835 180.00000000 + H 14 1 2 1.095732469496 111.34729835 300.00000000 + H 14 1 2 1.095732469496 111.34729835 60.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.567016387573 0.00000000 0.00000000 + H 2 1 0 2.070634283392 111.34729835 0.00000000 + H 2 1 3 2.070634283392 111.34729835 240.00000000 + H 2 1 3 2.070634283392 111.34729835 120.00000000 + C 1 2 3 3.567016387573 109.47122063 180.00000085 + H 6 1 2 2.070634283392 111.34729835 60.00000000 + H 6 1 2 2.070634283392 111.34729835 180.00000085 + H 6 1 2 2.070634283392 111.34729835 300.00000000 + C 1 2 3 3.567016387573 109.47122063 60.00000000 + H 10 1 2 2.070634283392 111.34729835 180.00000000 + H 10 1 2 2.070634283392 111.34729835 300.00000000 + H 10 1 2 2.070634283392 111.34729835 60.00000000 + C 1 2 3 3.567016387573 109.47122063 300.00000000 + H 14 1 2 2.070634283392 111.34729835 180.00000000 + H 14 1 2 2.070634283392 111.34729835 300.00000000 + H 14 1 2 2.070634283392 111.34729835 60.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 + + + ************************************************************ + * 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 ... 17 +Number of basis functions ... 134 +Number of shells ... 68 +Maximum angular momentum ... 2 +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 ... 379 + # of shells in Aux-J ... 137 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68 + => 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 ... 2346 +Shell pairs after pre-screening ... 2318 +Total number of primitive shell pairs ... 8112 +Primitive shell pairs kept ... 6068 + la=0 lb=0: 810 shell pairs + la=1 lb=0: 908 shell pairs + la=1 lb=1: 270 shell pairs + la=2 lb=0: 200 shell pairs + la=2 lb=1: 115 shell pairs + la=2 lb=2: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.24 + MB left = 4089.76 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 245.034416113287 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.858e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 + +Total number of grid points ... 70084 +Total number of batches ... 1101 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4123 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.5 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 .... 379 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 50 + Basis Dimension Dim .... 134 + Nuclear Repulsion ENuc .... 245.0344161133 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 ( 0.0 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 49.996307111 + EX = -44.209532108 + EC = -1.653774182 + EX+EC = -45.863306290 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 8.7 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 -448.3076715515697970 0.00e+00 1.37e-02 9.20e-02 1.87e-01 0.700 0.1 + 2 -448.4465851736849800 -1.39e-01 9.77e-03 5.26e-02 8.75e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -448.4938191575969313 -4.72e-02 3.73e-03 1.80e-02 2.30e-02 0.700 0.1 + 4 -448.5205230987446612 -2.67e-02 5.05e-03 2.20e-02 5.79e-03 0.000 0.1 + 5 -448.5814120211808813 -6.09e-02 1.68e-03 6.84e-03 9.42e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -448.5822573918119360 -8.45e-04 6.48e-04 2.22e-03 2.45e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -448.5823309050571197 -7.35e-05 4.63e-04 1.59e-03 4.58e-04 0.1 + 8 -448.5823304530837277 4.52e-07 1.37e-04 9.09e-04 4.16e-04 0.1 + 9 -448.5823377388676363 -7.29e-06 4.62e-05 2.76e-04 4.60e-05 0.1 + 10 -448.5823378106363180 -7.18e-08 1.51e-05 2.56e-04 5.49e-05 0.1 + 11 -448.5823378416748710 -3.10e-08 9.36e-06 7.73e-05 1.48e-05 0.0 + 12 -448.5823378392118457 2.46e-09 2.66e-06 1.42e-05 2.67e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.58233785052403 Eh -12206.54598 eV + +Components: +Nuclear Repulsion : 245.03441611328660 Eh 6667.72544 eV +Electronic Energy : -693.61675396381065 Eh -18874.27142 eV +One Electron Energy: -1100.82113147189261 Eh -29954.86586 eV +Two Electron Energy: 407.20437750808196 Eh 11080.59444 eV + +Virial components: +Potential Energy : -894.20757231655364 Eh -24332.62509 eV +Kinetic Energy : 445.62523446602961 Eh 12126.07911 eV +Virial Ratio : 2.00663585263083 + +DFT components: +N(Alpha) : 25.000464017730 electrons +N(Beta) : 25.000464017730 electrons +N(Total) : 50.000928035461 electrons +E(X) : -45.017506359020 Eh +E(C) : -1.675749163896 Eh +E(XC) : -46.693255522916 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4630e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4225e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6641e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4473e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.6713e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.6274e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -65.375614 -1778.9609 + 1 2.0000 -9.869484 -268.5623 + 2 2.0000 -9.869484 -268.5623 + 3 2.0000 -9.869484 -268.5623 + 4 2.0000 -9.869431 -268.5609 + 5 2.0000 -5.027859 -136.8150 + 6 2.0000 -3.442200 -93.6670 + 7 2.0000 -3.442200 -93.6670 + 8 2.0000 -3.442200 -93.6670 + 9 2.0000 -0.640814 -17.4374 + 10 2.0000 -0.598831 -16.2950 + 11 2.0000 -0.598831 -16.2950 + 12 2.0000 -0.598831 -16.2950 + 13 2.0000 -0.403484 -10.9794 + 14 2.0000 -0.362203 -9.8561 + 15 2.0000 -0.362203 -9.8561 + 16 2.0000 -0.362203 -9.8561 + 17 2.0000 -0.346881 -9.4391 + 18 2.0000 -0.346881 -9.4391 + 19 2.0000 -0.329601 -8.9689 + 20 2.0000 -0.329601 -8.9689 + 21 2.0000 -0.329601 -8.9689 + 22 2.0000 -0.254579 -6.9274 + 23 2.0000 -0.254579 -6.9274 + 24 2.0000 -0.254579 -6.9274 + 25 0.0000 0.025334 0.6894 + 26 0.0000 0.068867 1.8740 + 27 0.0000 0.068867 1.8740 + 28 0.0000 0.068867 1.8740 + 29 0.0000 0.085725 2.3327 + 30 0.0000 0.085725 2.3327 + 31 0.0000 0.085725 2.3327 + 32 0.0000 0.111816 3.0427 + 33 0.0000 0.111816 3.0427 + 34 0.0000 0.139965 3.8086 + 35 0.0000 0.139965 3.8086 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Si: 0.327454 + 1 C : -0.226100 + 2 H : 0.048079 + 3 H : 0.048079 + 4 H : 0.048079 + 5 C : -0.226100 + 6 H : 0.048079 + 7 H : 0.048079 + 8 H : 0.048079 + 9 C : -0.226100 + 10 H : 0.048079 + 11 H : 0.048079 + 12 H : 0.048079 + 13 C : -0.226100 + 14 H : 0.048079 + 15 H : 0.048079 + 16 H : 0.048079 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Sis : 5.148052 s : 5.148052 + pz : 2.742766 p : 8.228299 + px : 2.742766 + py : 2.742766 + dz2 : 0.031540 d : 0.296195 + dxz : 0.077705 + dyz : 0.077705 + dx2y2 : 0.031540 + dxy : 0.077705 + + 1 C s : 3.102906 s : 3.102906 + pz : 1.036151 p : 3.108453 + px : 1.036151 + py : 1.036151 + dz2 : 0.000332 d : 0.014740 + dxz : 0.004692 + dyz : 0.004692 + dx2y2 : 0.000332 + dxy : 0.004692 + + 2 H s : 0.926711 s : 0.926711 + pz : 0.008493 p : 0.025210 + px : 0.008358 + py : 0.008358 + + 3 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008358 + py : 0.008493 + + 4 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008493 + py : 0.008358 + + 5 C s : 3.102906 s : 3.102906 + pz : 1.036151 p : 3.108453 + px : 1.036151 + py : 1.036151 + dz2 : 0.000332 d : 0.014740 + dxz : 0.004692 + dyz : 0.004692 + dx2y2 : 0.000332 + dxy : 0.004692 + + 6 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008358 + py : 0.008493 + + 7 H s : 0.926711 s : 0.926711 + pz : 0.008493 p : 0.025210 + px : 0.008358 + py : 0.008358 + + 8 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008493 + py : 0.008358 + + 9 C s : 3.102906 s : 3.102906 + pz : 1.036151 p : 3.108453 + px : 1.036151 + py : 1.036151 + dz2 : 0.000332 d : 0.014740 + dxz : 0.004692 + dyz : 0.004692 + dx2y2 : 0.000332 + dxy : 0.004692 + + 10 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008493 + py : 0.008358 + + 11 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008358 + py : 0.008493 + + 12 H s : 0.926711 s : 0.926711 + pz : 0.008493 p : 0.025210 + px : 0.008358 + py : 0.008358 + + 13 C s : 3.102906 s : 3.102906 + pz : 1.036151 p : 3.108453 + px : 1.036151 + py : 1.036151 + dz2 : 0.000332 d : 0.014740 + dxz : 0.004692 + dyz : 0.004692 + dx2y2 : 0.000332 + dxy : 0.004692 + + 14 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008358 + py : 0.008493 + + 15 H s : 0.926711 s : 0.926711 + pz : 0.008493 p : 0.025210 + px : 0.008358 + py : 0.008358 + + 16 H s : 0.926711 s : 0.926711 + pz : 0.008358 p : 0.025210 + px : 0.008493 + py : 0.008358 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Si: 0.604226 + 1 C : -0.257212 + 2 H : 0.035385 + 3 H : 0.035385 + 4 H : 0.035385 + 5 C : -0.257211 + 6 H : 0.035385 + 7 H : 0.035385 + 8 H : 0.035385 + 9 C : -0.257211 + 10 H : 0.035385 + 11 H : 0.035385 + 12 H : 0.035385 + 13 C : -0.257211 + 14 H : 0.035385 + 15 H : 0.035385 + 16 H : 0.035385 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Sis : 4.821594 s : 4.821594 + pz : 2.714737 p : 8.144211 + px : 2.714737 + py : 2.714737 + dz2 : 0.037715 d : 0.429970 + dxz : 0.118180 + dyz : 0.118180 + dx2y2 : 0.037715 + dxy : 0.118180 + + 1 C s : 2.890472 s : 2.890472 + pz : 1.107691 p : 3.323074 + px : 1.107691 + py : 1.107691 + dz2 : 0.000649 d : 0.043666 + dxz : 0.014123 + dyz : 0.014123 + dx2y2 : 0.000649 + dxy : 0.014123 + + 2 H s : 0.894118 s : 0.894118 + pz : 0.022751 p : 0.070497 + px : 0.023873 + py : 0.023873 + + 3 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.023873 + py : 0.022751 + + 4 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.022751 + py : 0.023873 + + 5 C s : 2.890472 s : 2.890472 + pz : 1.107691 p : 3.323074 + px : 1.107691 + py : 1.107691 + dz2 : 0.000649 d : 0.043666 + dxz : 0.014123 + dyz : 0.014123 + dx2y2 : 0.000649 + dxy : 0.014123 + + 6 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.023873 + py : 0.022751 + + 7 H s : 0.894118 s : 0.894118 + pz : 0.022751 p : 0.070497 + px : 0.023873 + py : 0.023873 + + 8 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.022751 + py : 0.023873 + + 9 C s : 2.890472 s : 2.890472 + pz : 1.107691 p : 3.323074 + px : 1.107691 + py : 1.107691 + dz2 : 0.000649 d : 0.043666 + dxz : 0.014123 + dyz : 0.014123 + dx2y2 : 0.000649 + dxy : 0.014123 + + 10 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.022751 + py : 0.023873 + + 11 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.023873 + py : 0.022751 + + 12 H s : 0.894118 s : 0.894118 + pz : 0.022751 p : 0.070497 + px : 0.023873 + py : 0.023873 + + 13 C s : 2.890472 s : 2.890472 + pz : 1.107691 p : 3.323074 + px : 1.107691 + py : 1.107691 + dz2 : 0.000649 d : 0.043666 + dxz : 0.014123 + dyz : 0.014123 + dx2y2 : 0.000649 + dxy : 0.014123 + + 14 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.023873 + py : 0.022751 + + 15 H s : 0.894118 s : 0.894118 + pz : 0.022751 p : 0.070497 + px : 0.023873 + py : 0.023873 + + 16 H s : 0.894118 s : 0.894118 + pz : 0.023873 p : 0.070497 + px : 0.022751 + py : 0.023873 + + + + ***************************** + * 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 Si 13.6725 14.0000 0.3275 4.3462 4.3462 0.0000 + 1 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000 + 2 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + 3 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 4 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + 5 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000 + 6 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 7 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 8 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + 9 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000 + 10 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 11 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + 12 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + 13 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000 + 14 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 15 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 + 16 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Si, 1-C ) : 1.0187 B( 0-Si, 5-C ) : 1.0187 B( 0-Si, 9-C ) : 1.0187 +B( 0-Si, 13-C ) : 1.0187 B( 1-C , 2-H ) : 0.9533 B( 1-C , 3-H ) : 0.9533 +B( 1-C , 4-H ) : 0.9533 B( 5-C , 6-H ) : 0.9533 B( 5-C , 7-H ) : 0.9533 +B( 5-C , 8-H ) : 0.9533 B( 9-C , 10-H ) : 0.9533 B( 9-C , 11-H ) : 0.9533 +B( 9-C , 12-H ) : 0.9533 B( 13-C , 14-H ) : 0.9533 B( 13-C , 15-H ) : 0.9533 +B( 13-C , 16-H ) : 0.9533 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.252 sec +Sum of individual times .... 1.190 sec ( 95.0%) + +SCF preparation .... 0.420 sec ( 33.6%) +Fock matrix formation .... 0.670 sec ( 53.5%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.189 sec ( 28.2% of F) + XC integration .... 0.483 sec ( 72.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.135 sec ( 27.9% of XC) + Density eval. .... 0.063 sec ( 13.0% of XC) + XC-Functional eval. .... 0.029 sec ( 6.0% of XC) + XC-Potential eval. .... 0.080 sec ( 16.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.012 sec ( 1.0%) +Total Energy calculation .... 0.007 sec ( 0.6%) +Population analysis .... 0.005 sec ( 0.4%) +Orbital Transformation .... 0.007 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.042 sec ( 3.4%) +SOSCF solution .... 0.026 sec ( 2.1%) +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.013003412 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.595341262540 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 Si : 0.000000000 -0.000000000 0.000000000 + 2 C : 0.000288077 0.000288077 0.000288077 + 3 H : 0.000074427 0.000074427 0.000075576 + 4 H : 0.000074427 0.000075576 0.000074427 + 5 H : 0.000075576 0.000074427 0.000074427 + 6 C : -0.000288077 -0.000288077 0.000288077 + 7 H : -0.000074427 -0.000075576 0.000074427 + 8 H : -0.000074427 -0.000074427 0.000075576 + 9 H : -0.000075576 -0.000074427 0.000074427 + 10 C : 0.000288077 -0.000288077 -0.000288077 + 11 H : 0.000075576 -0.000074427 -0.000074427 + 12 H : 0.000074427 -0.000075576 -0.000074427 + 13 H : 0.000074427 -0.000074427 -0.000075576 + 14 C : -0.000288077 0.000288077 -0.000288077 + 15 H : -0.000074427 0.000075576 -0.000074427 + 16 H : -0.000074427 0.000074427 -0.000075576 + 17 H : -0.000075576 0.000074427 -0.000074427 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0010942312 +RMS gradient ... 0.0001532230 +MAX gradient ... 0.0002880767 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 Si : -0.000000002 -0.000000001 -0.000000002 + 2 C : 0.003525283 0.003525282 0.003525284 + 3 H : -0.005262334 -0.005262333 0.005319760 + 4 H : -0.005262333 0.005319760 -0.005262333 + 5 H : 0.005319761 -0.005262332 -0.005262333 + 6 C : -0.003525281 -0.003525283 0.003525280 + 7 H : 0.005262335 -0.005319759 -0.005262334 + 8 H : 0.005262333 0.005262333 0.005319761 + 9 H : -0.005319760 0.005262332 -0.005262333 + 10 C : 0.003525280 -0.003525283 -0.003525282 + 11 H : 0.005319759 0.005262333 0.005262333 + 12 H : -0.005262333 -0.005319758 0.005262333 + 13 H : -0.005262332 0.005262333 -0.005319759 + 14 C : -0.003525282 0.003525281 -0.003525282 + 15 H : 0.005262334 0.005319760 0.005262334 + 16 H : 0.005262333 -0.005262332 -0.005319760 + 17 H : -0.005319759 -0.005262332 0.005262333 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000015 0.0000000036 0.0000000006 + +Norm of the Cartesian gradient ... 0.0339608751 +RMS gradient ... 0.0047554737 +MAX gradient ... 0.0053197614 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.336 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.021 sec ( 6.1%) +RI-J Coulomb gradient .... 0.086 sec ( 25.6%) +XC gradient .... 0.194 sec ( 57.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 17 +Number of internal coordinates .... 70 +Current Energy .... -448.595341263 Eh +Current gradient norm .... 0.033960875 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995956001 +Lowest eigenvalues of augmented Hessian: + -0.002906672 0.010000000 0.010000000 0.010000000 0.010000000 +Length of the computed step .... 0.090207127 +The final length of the internal step .... 0.090207127 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0107818139 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0139045683 RMS(Int)= 2.1241316776 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0038535898 0.0001000000 NO + MAX gradient 0.0091413462 0.0003000000 NO + RMS step 0.0107818139 0.0020000000 NO + MAX step 0.0257138637 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0136 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,Si 0) 1.8876 -0.002909 0.0035 1.8911 + 2. B(H 2,C 1) 1.0957 -0.009141 0.0136 1.1093 + 3. B(H 3,C 1) 1.0957 -0.009141 0.0136 1.1093 + 4. B(H 4,C 1) 1.0957 -0.009141 0.0136 1.1093 + 5. B(C 5,Si 0) 1.8876 -0.002909 0.0035 1.8911 + 6. B(H 6,C 5) 1.0957 -0.009141 0.0136 1.1093 + 7. B(H 7,C 5) 1.0957 -0.009141 0.0136 1.1093 + 8. B(H 8,C 5) 1.0957 -0.009141 0.0136 1.1093 + 9. B(C 9,Si 0) 1.8876 -0.002909 0.0035 1.8911 + 10. B(H 10,C 9) 1.0957 -0.009141 0.0136 1.1093 + 11. B(H 11,C 9) 1.0957 -0.009141 0.0136 1.1093 + 12. B(H 12,C 9) 1.0957 -0.009141 0.0136 1.1093 + 13. B(C 13,Si 0) 1.8876 -0.002909 0.0035 1.8911 + 14. B(H 14,C 13) 1.0957 -0.009141 0.0136 1.1093 + 15. B(H 15,C 13) 1.0957 -0.009141 0.0136 1.1093 + 16. B(H 16,C 13) 1.0957 -0.009141 0.0136 1.1093 + 17. A(C 9,Si 0,C 13) 109.47 0.000000 -0.00 109.47 + 18. A(C 5,Si 0,C 13) 109.47 0.000000 -0.00 109.47 + 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 + 20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47 + 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 + 22. A(C 1,Si 0,C 13) 109.47 -0.000000 0.00 109.47 + 23. A(H 2,C 1,H 3) 107.53 -0.000358 0.06 107.60 + 24. A(Si 0,C 1,H 2) 111.35 0.000335 -0.06 111.29 + 25. A(H 3,C 1,H 4) 107.53 -0.000358 0.06 107.60 + 26. A(H 2,C 1,H 4) 107.53 -0.000358 0.06 107.60 + 27. A(Si 0,C 1,H 4) 111.35 0.000335 -0.06 111.29 + 28. A(Si 0,C 1,H 3) 111.35 0.000335 -0.06 111.29 + 29. A(H 7,C 5,H 8) 107.53 -0.000358 0.06 107.60 + 30. A(H 6,C 5,H 8) 107.53 -0.000358 0.06 107.60 + 31. A(Si 0,C 5,H 8) 111.35 0.000335 -0.06 111.29 + 32. A(H 6,C 5,H 7) 107.53 -0.000358 0.06 107.60 + 33. A(Si 0,C 5,H 7) 111.35 0.000335 -0.06 111.29 + 34. A(Si 0,C 5,H 6) 111.35 0.000335 -0.06 111.29 + 35. A(H 11,C 9,H 12) 107.53 -0.000358 0.06 107.60 + 36. A(H 10,C 9,H 12) 107.53 -0.000358 0.06 107.60 + 37. A(Si 0,C 9,H 12) 111.35 0.000335 -0.06 111.29 + 38. A(H 10,C 9,H 11) 107.53 -0.000358 0.06 107.60 + 39. A(Si 0,C 9,H 11) 111.35 0.000335 -0.06 111.29 + 40. A(Si 0,C 9,H 10) 111.35 0.000335 -0.06 111.29 + 41. A(H 15,C 13,H 16) 107.53 -0.000358 0.06 107.60 + 42. A(H 14,C 13,H 16) 107.53 -0.000358 0.06 107.60 + 43. A(Si 0,C 13,H 16) 111.35 0.000335 -0.06 111.29 + 44. A(H 14,C 13,H 15) 107.53 -0.000358 0.06 107.60 + 45. A(Si 0,C 13,H 15) 111.35 0.000335 -0.06 111.29 + 46. A(Si 0,C 13,H 14) 111.35 0.000335 -0.06 111.29 + 47. D(H 3,C 1,Si 0,C 13) 180.00 0.000000 0.00 180.00 + 48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00 + 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00 + 50. D(H 2,C 1,Si 0,C 5) 180.00 -0.000000 0.00 180.00 + 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00 + 52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 0.00 60.00 + 53. D(H 6,C 5,Si 0,C 1) 60.00 -0.000000 0.00 60.00 + 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00 + 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00 + 56. D(H 7,C 5,Si 0,C 1) 180.00 -0.000000 0.00 180.00 + 57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 + 58. D(H 6,C 5,Si 0,C 9) 180.00 -0.000000 0.00 180.00 + 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 + 60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 0.00 60.00 + 61. D(H 10,C 9,Si 0,C 1) 180.00 -0.000000 0.00 180.00 + 62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00 + 63. D(H 11,C 9,Si 0,C 5) 180.00 0.000000 0.00 180.00 + 64. D(H 11,C 9,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 + 65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00 + 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00 + 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 + 68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00 + 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00 + 70. D(H 14,C 13,Si 0,C 1) 180.00 -0.000000 0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.823 %) +Internal coordinates : 0.000 s ( 1.511 %) +B/P matrices and projection : 0.002 s (40.359 %) +Hessian update/contruction : 0.001 s (12.910 %) +Making the step : 0.001 s (33.396 %) +Converting the step to Cartesian: 0.000 s ( 1.156 %) +Storing new data : 0.000 s ( 0.802 %) +Checking convergence : 0.000 s ( 0.566 %) +Final printing : 0.000 s ( 5.452 %) +Total time : 0.004 s + +Time for energy+gradient : 4.422 s +Time for complete geometry iter : 5.093 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 -0.000000 0.000000 + C 1.091819 1.091819 1.091819 + H 1.746332 1.746332 0.480377 + H 1.746332 0.480377 1.746332 + H 0.480377 1.746332 1.746332 + C -1.091819 -1.091819 1.091819 + H -1.746332 -0.480377 1.746332 + H -1.746332 -1.746332 0.480377 + H -0.480377 -1.746332 1.746332 + C 1.091819 -1.091819 -1.091819 + H 0.480377 -1.746332 -1.746332 + H 1.746332 -0.480377 -1.746332 + H 1.746332 -1.746332 -0.480377 + C -1.091819 1.091819 -1.091819 + H -1.746332 0.480377 -1.746332 + H -1.746332 1.746332 -0.480377 + H -0.480377 1.746332 -1.746332 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 0.000000 + 1 C 6.0000 0 12.011 2.063240 2.063240 2.063240 + 2 H 1.0000 0 1.008 3.300089 3.300089 0.907781 + 3 H 1.0000 0 1.008 3.300089 0.907781 3.300089 + 4 H 1.0000 0 1.008 0.907781 3.300089 3.300089 + 5 C 6.0000 0 12.011 -2.063240 -2.063240 2.063240 + 6 H 1.0000 0 1.008 -3.300089 -0.907781 3.300089 + 7 H 1.0000 0 1.008 -3.300089 -3.300089 0.907781 + 8 H 1.0000 0 1.008 -0.907781 -3.300089 3.300089 + 9 C 6.0000 0 12.011 2.063240 -2.063240 -2.063240 + 10 H 1.0000 0 1.008 0.907781 -3.300089 -3.300089 + 11 H 1.0000 0 1.008 3.300089 -0.907781 -3.300089 + 12 H 1.0000 0 1.008 3.300089 -3.300089 -0.907781 + 13 C 6.0000 0 12.011 -2.063240 2.063240 -2.063240 + 14 H 1.0000 0 1.008 -3.300089 0.907781 -3.300089 + 15 H 1.0000 0 1.008 -3.300089 3.300089 -0.907781 + 16 H 1.0000 0 1.008 -0.907781 3.300089 -3.300089 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.891086786041 0.00000000 0.00000000 + H 2 1 0 1.109339658953 111.28782750 0.00000000 + H 2 1 3 1.109339659020 111.28782739 240.00000002 + H 2 1 3 1.109339658878 111.28782707 120.00000028 + C 1 2 3 1.891086791119 109.47122058 180.00000085 + H 6 1 2 1.109339660100 111.28782793 60.00000097 + H 6 1 2 1.109339658715 111.28782716 180.00000148 + H 6 1 2 1.109339657522 111.28782727 300.00000085 + C 1 2 3 1.891086791719 109.47122063 60.00000049 + H 10 1 2 1.109339657941 111.28782738 180.00000000 + H 10 1 2 1.109339657256 111.28782778 300.00000077 + H 10 1 2 1.109339656406 111.28782745 60.00000102 + C 1 2 3 1.891086790319 109.47122064 300.00000054 + H 14 1 2 1.109339659846 111.28782755 180.00000000 + H 14 1 2 1.109339657410 111.28782737 300.00000039 + H 14 1 2 1.109339657119 111.28782742 60.00000042 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.573636121094 0.00000000 0.00000000 + H 2 1 0 2.096348144918 111.28782750 0.00000000 + H 2 1 3 2.096348145046 111.28782739 240.00000002 + H 2 1 3 2.096348144778 111.28782707 120.00000028 + C 1 2 3 3.573636130690 109.47122058 180.00000085 + H 6 1 2 2.096348147086 111.28782793 60.00000097 + H 6 1 2 2.096348144469 111.28782716 180.00000148 + H 6 1 2 2.096348142214 111.28782727 300.00000085 + C 1 2 3 3.573636131824 109.47122063 60.00000049 + H 10 1 2 2.096348143006 111.28782738 180.00000000 + H 10 1 2 2.096348141712 111.28782778 300.00000077 + H 10 1 2 2.096348140106 111.28782745 60.00000102 + C 1 2 3 3.573636129179 109.47122064 300.00000054 + H 14 1 2 2.096348146606 111.28782755 180.00000000 + H 14 1 2 2.096348142002 111.28782737 300.00000039 + H 14 1 2 2.096348141453 111.28782742 60.00000042 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 17 +Number of basis functions ... 134 +Number of shells ... 68 +Maximum angular momentum ... 2 +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 ... 379 + # of shells in Aux-J ... 137 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68 + => 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 ... 2346 +Shell pairs after pre-screening ... 2318 +Total number of primitive shell pairs ... 8112 +Primitive shell pairs kept ... 6068 + la=0 lb=0: 810 shell pairs + la=1 lb=0: 908 shell pairs + la=1 lb=1: 270 shell pairs + la=2 lb=0: 200 shell pairs + la=2 lb=1: 115 shell pairs + la=2 lb=2: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.38 + MB left = 4089.62 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 244.013949972306 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.888e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 + +Total number of grid points ... 70108 +Total number of batches ... 1103 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4124 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -448.5836044916811716 0.00e+00 3.60e-04 2.32e-03 3.61e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -448.5837004098624448 -9.59e-05 9.66e-04 6.14e-03 2.16e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -448.5838587036951139 -1.58e-04 6.19e-04 3.72e-03 7.77e-04 0.1 + 4 -448.5838305162405959 2.82e-05 3.77e-04 2.15e-03 1.23e-03 0.1 + 5 -448.5838833115183206 -5.28e-05 3.79e-05 5.25e-04 6.60e-05 0.1 + 6 -448.5838832967896224 1.47e-08 2.32e-05 3.94e-04 1.02e-04 0.0 + 7 -448.5838834070223129 -1.10e-07 3.26e-06 5.25e-05 5.40e-06 0.1 + 8 -448.5838833962689023 1.08e-08 9.65e-07 1.43e-05 2.36e-06 0.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.58388340559304 Eh -12206.58804 eV + +Components: +Nuclear Repulsion : 244.01394997230554 Eh 6639.95715 eV +Electronic Energy : -692.59783337789861 Eh -18846.54519 eV +One Electron Energy: -1098.82986752995043 Eh -29900.68082 eV +Two Electron Energy: 406.23203415205182 Eh 11054.13563 eV + +Virial components: +Potential Energy : -893.99997207763818 Eh -24326.97600 eV +Kinetic Energy : 445.41608867204508 Eh 12120.38796 eV +Virial Ratio : 2.00711198992159 + +DFT components: +N(Alpha) : 25.000468291512 electrons +N(Beta) : 25.000468291512 electrons +N(Total) : 50.000936583024 electrons +E(X) : -44.960939473362 Eh +E(C) : -1.672745964793 Eh +E(XC) : -46.633685438154 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0753e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4251e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.6491e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1558e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3574e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3330e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012969698 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.596853103982 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 Si : -0.000000000 -0.000000000 -0.000000000 + 2 C : 0.000288789 0.000288789 0.000288789 + 3 H : 0.000071033 0.000071033 0.000078900 + 4 H : 0.000071033 0.000078900 0.000071033 + 5 H : 0.000078900 0.000071033 0.000071033 + 6 C : -0.000288789 -0.000288789 0.000288789 + 7 H : -0.000071033 -0.000078900 0.000071033 + 8 H : -0.000071033 -0.000071033 0.000078900 + 9 H : -0.000078900 -0.000071033 0.000071033 + 10 C : 0.000288789 -0.000288789 -0.000288789 + 11 H : 0.000078900 -0.000071033 -0.000071033 + 12 H : 0.000071033 -0.000078900 -0.000071033 + 13 H : 0.000071033 -0.000071033 -0.000078900 + 14 C : -0.000288789 0.000288789 -0.000288789 + 15 H : -0.000071033 0.000078900 -0.000071033 + 16 H : -0.000071033 0.000071033 -0.000078900 + 17 H : -0.000078900 0.000071033 -0.000071033 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0010938868 +RMS gradient ... 0.0001531748 +MAX gradient ... 0.0002887889 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 Si : 0.000000001 0.000000001 0.000000003 + 2 C : -0.000731955 -0.000731956 -0.000731957 + 3 H : -0.000199046 -0.000199047 0.000216597 + 4 H : -0.000199047 0.000216596 -0.000199047 + 5 H : 0.000216596 -0.000199047 -0.000199047 + 6 C : 0.000731957 0.000731953 -0.000731956 + 7 H : 0.000199045 -0.000216597 -0.000199046 + 8 H : 0.000199047 0.000199047 0.000216597 + 9 H : -0.000216598 0.000199046 -0.000199046 + 10 C : -0.000731953 0.000731957 0.000731955 + 11 H : 0.000216598 0.000199047 0.000199047 + 12 H : -0.000199047 -0.000216599 0.000199047 + 13 H : -0.000199048 0.000199048 -0.000216597 + 14 C : 0.000731955 -0.000731952 0.000731955 + 15 H : 0.000199046 0.000216597 0.000199047 + 16 H : 0.000199047 -0.000199047 -0.000216599 + 17 H : -0.000216598 -0.000199048 0.000199048 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000036 0.0000000007 0.0000000041 + +Norm of the Cartesian gradient ... 0.0028183228 +RMS gradient ... 0.0003946441 +MAX gradient ... 0.0007319574 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.314 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.013 sec ( 4.3%) +RI-J Coulomb gradient .... 0.077 sec ( 24.7%) +XC gradient .... 0.194 sec ( 62.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 17 +Number of internal coordinates .... 70 +Current Energy .... -448.596853104 Eh +Current gradient norm .... 0.002818323 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999960739 +Lowest eigenvalues of augmented Hessian: + -0.000029816 0.010000000 0.010000000 0.010000000 0.010000000 +Length of the computed step .... 0.008861560 +The final length of the internal step .... 0.008861560 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010591590 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0023595386 RMS(Int)= 1.0620526852 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000014909 +Previously predicted energy change .... -0.001465162 +Actually observed energy change .... -0.001511841 +Ratio of predicted to observed change .... 1.031859517 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015118414 0.0000050000 NO + RMS gradient 0.0004059360 0.0001000000 NO + MAX gradient 0.0015821472 0.0003000000 NO + RMS step 0.0010591590 0.0020000000 YES + MAX step 0.0038701383 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0020 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,Si 0) 1.8911 -0.001582 0.0020 1.8931 + 2. B(H 2,C 1) 1.1093 -0.000354 0.0007 1.1100 + 3. B(H 3,C 1) 1.1093 -0.000354 0.0007 1.1100 + 4. B(H 4,C 1) 1.1093 -0.000354 0.0007 1.1100 + 5. B(C 5,Si 0) 1.8911 -0.001582 0.0020 1.8931 + 6. B(H 6,C 5) 1.1093 -0.000354 0.0007 1.1100 + 7. B(H 7,C 5) 1.1093 -0.000354 0.0007 1.1100 + 8. B(H 8,C 5) 1.1093 -0.000354 0.0007 1.1100 + 9. B(C 9,Si 0) 1.8911 -0.001582 0.0020 1.8931 + 10. B(H 10,C 9) 1.1093 -0.000354 0.0007 1.1100 + 11. B(H 11,C 9) 1.1093 -0.000354 0.0007 1.1100 + 12. B(H 12,C 9) 1.1093 -0.000354 0.0007 1.1100 + 13. B(C 13,Si 0) 1.8911 -0.001582 0.0020 1.8931 + 14. B(H 14,C 13) 1.1093 -0.000354 0.0007 1.1100 + 15. B(H 15,C 13) 1.1093 -0.000354 0.0007 1.1100 + 16. B(H 16,C 13) 1.1093 -0.000354 0.0007 1.1100 + 17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47 + 18. A(C 5,Si 0,C 13) 109.47 -0.000000 -0.00 109.47 + 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 + 20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47 + 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 + 22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47 + 23. A(H 2,C 1,H 3) 107.60 -0.000027 0.01 107.60 + 24. A(Si 0,C 1,H 2) 111.29 0.000025 -0.01 111.28 + 25. A(H 3,C 1,H 4) 107.60 -0.000027 0.01 107.60 + 26. A(H 2,C 1,H 4) 107.60 -0.000027 0.01 107.60 + 27. A(Si 0,C 1,H 4) 111.29 0.000025 -0.01 111.28 + 28. A(Si 0,C 1,H 3) 111.29 0.000025 -0.01 111.28 + 29. A(H 7,C 5,H 8) 107.60 -0.000027 0.01 107.60 + 30. A(H 6,C 5,H 8) 107.60 -0.000027 0.01 107.60 + 31. A(Si 0,C 5,H 8) 111.29 0.000025 -0.01 111.28 + 32. A(H 6,C 5,H 7) 107.60 -0.000027 0.01 107.60 + 33. A(Si 0,C 5,H 7) 111.29 0.000025 -0.01 111.28 + 34. A(Si 0,C 5,H 6) 111.29 0.000025 -0.01 111.28 + 35. A(H 11,C 9,H 12) 107.60 -0.000027 0.01 107.60 + 36. A(H 10,C 9,H 12) 107.60 -0.000027 0.01 107.60 + 37. A(Si 0,C 9,H 12) 111.29 0.000025 -0.01 111.28 + 38. A(H 10,C 9,H 11) 107.60 -0.000027 0.01 107.60 + 39. A(Si 0,C 9,H 11) 111.29 0.000025 -0.01 111.28 + 40. A(Si 0,C 9,H 10) 111.29 0.000025 -0.01 111.28 + 41. A(H 15,C 13,H 16) 107.60 -0.000027 0.01 107.60 + 42. A(H 14,C 13,H 16) 107.60 -0.000027 0.01 107.60 + 43. A(Si 0,C 13,H 16) 111.29 0.000025 -0.01 111.28 + 44. A(H 14,C 13,H 15) 107.60 -0.000027 0.01 107.60 + 45. A(Si 0,C 13,H 15) 111.29 0.000025 -0.01 111.28 + 46. A(Si 0,C 13,H 14) 111.29 0.000025 -0.01 111.28 + 47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 0.00 -180.00 + 48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00 + 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00 + 50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00 + 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00 + 52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00 + 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00 + 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 -0.00 60.00 + 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00 + 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 + 57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 + 58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 -0.00 -180.00 + 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 -0.00 -60.00 + 60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 -0.00 60.00 + 61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 + 62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00 + 63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 + 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00 + 65. D(H 15,C 13,Si 0,C 9) -180.00 0.000000 -0.00 -180.00 + 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00 + 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 -0.00 -60.00 + 68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00 + 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00 + 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.533 %) +Internal coordinates : 0.000 s ( 0.300 %) +B/P matrices and projection : 0.001 s (22.950 %) +Hessian update/contruction : 0.003 s (58.300 %) +Making the step : 0.001 s ( 8.450 %) +Converting the step to Cartesian: 0.000 s ( 1.150 %) +Storing new data : 0.000 s ( 0.650 %) +Checking convergence : 0.000 s ( 0.917 %) +Final printing : 0.000 s ( 6.733 %) +Total time : 0.006 s + +Time for energy+gradient : 3.606 s +Time for complete geometry iter : 4.223 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 -0.000000 -0.000000 + C 1.093002 1.093002 1.093002 + H 1.747862 1.747862 0.481115 + H 1.747862 0.481115 1.747862 + H 0.481115 1.747862 1.747862 + C -1.093002 -1.093002 1.093002 + H -1.747862 -0.481115 1.747862 + H -1.747862 -1.747862 0.481115 + H -0.481115 -1.747862 1.747862 + C 1.093002 -1.093002 -1.093002 + H 0.481115 -1.747862 -1.747862 + H 1.747862 -0.481115 -1.747862 + H 1.747862 -1.747862 -0.481115 + C -1.093002 1.093002 -1.093002 + H -1.747862 0.481115 -1.747862 + H -1.747862 1.747862 -0.481115 + H -0.481115 1.747862 -1.747862 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 + 1 C 6.0000 0 12.011 2.065474 2.065474 2.065474 + 2 H 1.0000 0 1.008 3.302981 3.302981 0.909176 + 3 H 1.0000 0 1.008 3.302981 0.909176 3.302981 + 4 H 1.0000 0 1.008 0.909176 3.302981 3.302981 + 5 C 6.0000 0 12.011 -2.065474 -2.065474 2.065474 + 6 H 1.0000 0 1.008 -3.302981 -0.909176 3.302981 + 7 H 1.0000 0 1.008 -3.302981 -3.302981 0.909176 + 8 H 1.0000 0 1.008 -0.909176 -3.302981 3.302981 + 9 C 6.0000 0 12.011 2.065474 -2.065474 -2.065474 + 10 H 1.0000 0 1.008 0.909176 -3.302981 -3.302981 + 11 H 1.0000 0 1.008 3.302981 -0.909176 -3.302981 + 12 H 1.0000 0 1.008 3.302981 -3.302981 -0.909176 + 13 C 6.0000 0 12.011 -2.065474 2.065474 -2.065474 + 14 H 1.0000 0 1.008 -3.302981 0.909176 -3.302981 + 15 H 1.0000 0 1.008 -3.302981 3.302981 -0.909176 + 16 H 1.0000 0 1.008 -0.909176 3.302981 -3.302981 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.893134775044 0.00000000 0.00000000 + H 2 1 0 1.109995081831 111.28267656 0.00000000 + H 2 1 3 1.109995082889 111.28267697 239.99999994 + H 2 1 3 1.109995082257 111.28267649 120.00000007 + C 1 2 3 1.893134774354 109.47122020 180.00000171 + H 6 1 2 1.109995080745 111.28267703 59.99999997 + H 6 1 2 1.109995081904 111.28267662 180.00000000 + H 6 1 2 1.109995080363 111.28267625 299.99999998 + C 1 2 3 1.893134776847 109.47122110 60.00000094 + H 10 1 2 1.109995081715 111.28267663 180.00000000 + H 10 1 2 1.109995082700 111.28267664 299.99999998 + H 10 1 2 1.109995081581 111.28267692 60.00000007 + C 1 2 3 1.893134772910 109.47122054 300.00000076 + H 14 1 2 1.109995082353 111.28267692 180.00000000 + H 14 1 2 1.109995082488 111.28267617 300.00000019 + H 14 1 2 1.109995083680 111.28267683 60.00000009 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.577506259435 0.00000000 0.00000000 + H 2 1 0 2.097586714659 111.28267656 0.00000000 + H 2 1 3 2.097586716660 111.28267697 239.99999994 + H 2 1 3 2.097586715466 111.28267649 120.00000007 + C 1 2 3 3.577506258132 109.47122020 180.00000171 + H 6 1 2 2.097586712608 111.28267703 59.99999997 + H 6 1 2 2.097586714799 111.28267662 180.00000000 + H 6 1 2 2.097586711887 111.28267625 299.99999998 + C 1 2 3 3.577506262842 109.47122110 60.00000094 + H 10 1 2 2.097586714442 111.28267663 180.00000000 + H 10 1 2 2.097586716302 111.28267664 299.99999998 + H 10 1 2 2.097586714188 111.28267692 60.00000007 + C 1 2 3 3.577506255402 109.47122054 300.00000076 + H 14 1 2 2.097586715646 111.28267692 180.00000000 + H 14 1 2 2.097586715902 111.28267617 300.00000019 + H 14 1 2 2.097586718154 111.28267683 60.00000009 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 17 +Number of basis functions ... 134 +Number of shells ... 68 +Maximum angular momentum ... 2 +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 ... 379 + # of shells in Aux-J ... 137 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68 + => 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 ... 2346 +Shell pairs after pre-screening ... 2318 +Total number of primitive shell pairs ... 8112 +Primitive shell pairs kept ... 6068 + la=0 lb=0: 810 shell pairs + la=1 lb=0: 908 shell pairs + la=1 lb=1: 270 shell pairs + la=2 lb=0: 200 shell pairs + la=2 lb=1: 115 shell pairs + la=2 lb=2: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.38 + MB left = 4089.62 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.779177691441 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.908e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 + +Total number of grid points ... 70108 +Total number of batches ... 1101 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4124 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -448.5839164965564123 0.00e+00 1.04e-04 6.00e-04 7.87e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -448.5839182518786856 -1.76e-06 5.58e-05 3.39e-04 7.46e-05 0.1 + 3 -448.5839181499380857 1.02e-07 2.95e-05 1.59e-04 9.30e-05 0.0 + 4 -448.5839184687106354 -3.19e-07 2.39e-06 2.08e-05 5.16e-06 0.1 + 5 -448.5839184782722668 -9.56e-09 5.09e-07 6.63e-06 9.46e-07 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.58391847966311 Eh -12206.58899 eV + +Components: +Nuclear Repulsion : 243.77917769144139 Eh 6633.56867 eV +Electronic Energy : -692.36309617110453 Eh -18840.15766 eV +One Electron Energy: -1098.36000990771640 Eh -29887.89534 eV +Two Electron Energy: 405.99691373661187 Eh 11047.73768 eV + +Virial components: +Potential Energy : -893.98100234619142 Eh -24326.45981 eV +Kinetic Energy : 445.39708386652831 Eh 12119.87081 eV +Virial Ratio : 2.00715504148673 + +DFT components: +N(Alpha) : 25.000465722465 electrons +N(Beta) : 25.000465722465 electrons +N(Total) : 50.000931444930 electrons +E(X) : -44.956201308981 Eh +E(C) : -1.672390750221 Eh +E(XC) : -46.628592059202 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.5616e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.6289e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0935e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.3040e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.4646e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1948e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012955721 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.596874200582 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 Si : 0.000000000 -0.000000000 -0.000000000 + 2 C : 0.000288168 0.000288168 0.000288168 + 3 H : 0.000070760 0.000070760 0.000079128 + 4 H : 0.000070760 0.000079128 0.000070760 + 5 H : 0.000079128 0.000070760 0.000070760 + 6 C : -0.000288168 -0.000288168 0.000288168 + 7 H : -0.000070760 -0.000079128 0.000070760 + 8 H : -0.000070760 -0.000070760 0.000079128 + 9 H : -0.000079128 -0.000070760 0.000070760 + 10 C : 0.000288168 -0.000288168 -0.000288168 + 11 H : 0.000079128 -0.000070760 -0.000070760 + 12 H : 0.000070760 -0.000079128 -0.000070760 + 13 H : 0.000070760 -0.000070760 -0.000079128 + 14 C : -0.000288168 0.000288168 -0.000288168 + 15 H : -0.000070760 0.000079128 -0.000070760 + 16 H : -0.000070760 0.000070760 -0.000079128 + 17 H : -0.000079128 0.000070760 -0.000070760 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0010916935 +RMS gradient ... 0.0001528677 +MAX gradient ... 0.0002881685 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 Si : -0.000000000 -0.000000001 0.000000001 + 2 C : -0.000590116 -0.000590116 -0.000590114 + 3 H : 0.000049882 0.000049880 -0.000000027 + 4 H : 0.000049882 -0.000000026 0.000049881 + 5 H : -0.000000026 0.000049882 0.000049882 + 6 C : 0.000590116 0.000590116 -0.000590115 + 7 H : -0.000049882 0.000000025 0.000049882 + 8 H : -0.000049883 -0.000049882 -0.000000026 + 9 H : 0.000000025 -0.000049880 0.000049880 + 10 C : -0.000590116 0.000590117 0.000590116 + 11 H : -0.000000026 -0.000049882 -0.000049881 + 12 H : 0.000049882 0.000000026 -0.000049882 + 13 H : 0.000049882 -0.000049881 0.000000026 + 14 C : 0.000590118 -0.000590116 0.000590115 + 15 H : -0.000049882 -0.000000025 -0.000049881 + 16 H : -0.000049882 0.000049881 0.000000026 + 17 H : 0.000000025 0.000049881 -0.000049882 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000010 0.0000000001 0.0000000015 + +Norm of the Cartesian gradient ... 0.0020587762 +RMS gradient ... 0.0002882863 +MAX gradient ... 0.0005901178 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.325 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 5.6%) +RI-J Coulomb gradient .... 0.079 sec ( 24.3%) +XC gradient .... 0.194 sec ( 59.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 17 +Number of internal coordinates .... 70 +Current Energy .... -448.596874201 Eh +Current gradient norm .... 0.002058776 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999966459 +Lowest eigenvalues of augmented Hessian: + -0.000013901 0.010000000 0.010000000 0.010000000 0.010000000 +Length of the computed step .... 0.008190577 +The final length of the internal step .... 0.008190577 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009789612 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0021062389 RMS(Int)= 1.0620526017 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006951 +Previously predicted energy change .... -0.000014909 +Actually observed energy change .... -0.000021097 +Ratio of predicted to observed change .... 1.415029422 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000210966 0.0000050000 NO + RMS gradient 0.0002057958 0.0001000000 NO + MAX gradient 0.0008493620 0.0003000000 NO + RMS step 0.0009789612 0.0020000000 YES + MAX step 0.0040500743 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0021 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,Si 0) 1.8931 -0.000849 0.0021 1.8953 + 2. B(H 2,C 1) 1.1100 0.000059 0.0001 1.1101 + 3. B(H 3,C 1) 1.1100 0.000059 0.0001 1.1101 + 4. B(H 4,C 1) 1.1100 0.000059 0.0001 1.1101 + 5. B(C 5,Si 0) 1.8931 -0.000849 0.0021 1.8953 + 6. B(H 6,C 5) 1.1100 0.000059 0.0001 1.1101 + 7. B(H 7,C 5) 1.1100 0.000059 0.0001 1.1101 + 8. B(H 8,C 5) 1.1100 0.000059 0.0001 1.1101 + 9. B(C 9,Si 0) 1.8931 -0.000849 0.0021 1.8953 + 10. B(H 10,C 9) 1.1100 0.000059 0.0001 1.1101 + 11. B(H 11,C 9) 1.1100 0.000059 0.0001 1.1101 + 12. B(H 12,C 9) 1.1100 0.000059 0.0001 1.1101 + 13. B(C 13,Si 0) 1.8931 -0.000849 0.0021 1.8953 + 14. B(H 14,C 13) 1.1100 0.000059 0.0001 1.1101 + 15. B(H 15,C 13) 1.1100 0.000059 0.0001 1.1101 + 16. B(H 16,C 13) 1.1100 0.000059 0.0001 1.1101 + 17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47 + 18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47 + 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 + 20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47 + 21. A(C 5,Si 0,C 9) 109.47 0.000000 -0.00 109.47 + 22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47 + 23. A(H 2,C 1,H 3) 107.60 -0.000041 0.01 107.61 + 24. A(Si 0,C 1,H 2) 111.28 0.000038 -0.01 111.27 + 25. A(H 3,C 1,H 4) 107.60 -0.000041 0.01 107.61 + 26. A(H 2,C 1,H 4) 107.60 -0.000041 0.01 107.61 + 27. A(Si 0,C 1,H 4) 111.28 0.000038 -0.01 111.27 + 28. A(Si 0,C 1,H 3) 111.28 0.000038 -0.01 111.27 + 29. A(H 7,C 5,H 8) 107.60 -0.000041 0.01 107.61 + 30. A(H 6,C 5,H 8) 107.60 -0.000041 0.01 107.61 + 31. A(Si 0,C 5,H 8) 111.28 0.000038 -0.01 111.27 + 32. A(H 6,C 5,H 7) 107.60 -0.000041 0.01 107.61 + 33. A(Si 0,C 5,H 7) 111.28 0.000038 -0.01 111.27 + 34. A(Si 0,C 5,H 6) 111.28 0.000038 -0.01 111.27 + 35. A(H 11,C 9,H 12) 107.60 -0.000041 0.01 107.61 + 36. A(H 10,C 9,H 12) 107.60 -0.000041 0.01 107.61 + 37. A(Si 0,C 9,H 12) 111.28 0.000038 -0.01 111.27 + 38. A(H 10,C 9,H 11) 107.60 -0.000041 0.01 107.61 + 39. A(Si 0,C 9,H 11) 111.28 0.000038 -0.01 111.27 + 40. A(Si 0,C 9,H 10) 111.28 0.000038 -0.01 111.27 + 41. A(H 15,C 13,H 16) 107.60 -0.000041 0.01 107.61 + 42. A(H 14,C 13,H 16) 107.60 -0.000041 0.01 107.61 + 43. A(Si 0,C 13,H 16) 111.28 0.000038 -0.01 111.27 + 44. A(H 14,C 13,H 15) 107.60 -0.000041 0.01 107.61 + 45. A(Si 0,C 13,H 15) 111.28 0.000038 -0.01 111.27 + 46. A(Si 0,C 13,H 14) 111.28 0.000038 -0.01 111.27 + 47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 -0.00 -180.00 + 48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00 + 49. D(H 2,C 1,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 + 50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00 + 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 -0.00 -60.00 + 52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00 + 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 0.00 60.00 + 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00 + 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00 + 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 0.00 -180.00 + 57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 + 58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 0.00 -180.00 + 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 + 60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 0.00 60.00 + 61. D(H 10,C 9,Si 0,C 1) -180.00 -0.000000 0.00 -180.00 + 62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00 + 63. D(H 11,C 9,Si 0,C 5) 180.00 -0.000000 0.00 180.00 + 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 0.00 -60.00 + 65. D(H 15,C 13,Si 0,C 9) 180.00 0.000000 -0.00 180.00 + 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00 + 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 + 68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00 + 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00 + 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.328 %) +Internal coordinates : 0.000 s ( 0.369 %) +B/P matrices and projection : 0.001 s (28.893 %) +Hessian update/contruction : 0.000 s ( 3.402 %) +Making the step : 0.000 s ( 5.553 %) +Converting the step to Cartesian: 0.000 s ( 0.553 %) +Storing new data : 0.000 s ( 0.430 %) +Checking convergence : 0.000 s ( 0.574 %) +Final printing : 0.003 s (59.836 %) +Total time : 0.005 s + +Time for energy+gradient : 3.569 s +Time for complete geometry iter : 4.193 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 -0.000000 -0.000000 + C 1.094239 1.094239 1.094239 + H 1.749037 1.749037 0.482109 + H 1.749037 0.482109 1.749037 + H 0.482109 1.749037 1.749037 + C -1.094239 -1.094239 1.094239 + H -1.749037 -0.482109 1.749037 + H -1.749037 -1.749037 0.482109 + H -0.482109 -1.749037 1.749037 + C 1.094239 -1.094239 -1.094239 + H 0.482109 -1.749037 -1.749037 + H 1.749037 -0.482109 -1.749037 + H 1.749037 -1.749037 -0.482109 + C -1.094239 1.094239 -1.094239 + H -1.749037 0.482109 -1.749037 + H -1.749037 1.749037 -0.482109 + H -0.482109 1.749037 -1.749037 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 + 1 C 6.0000 0 12.011 2.067812 2.067813 2.067813 + 2 H 1.0000 0 1.008 3.305201 3.305201 0.911054 + 3 H 1.0000 0 1.008 3.305201 0.911054 3.305201 + 4 H 1.0000 0 1.008 0.911054 3.305201 3.305201 + 5 C 6.0000 0 12.011 -2.067812 -2.067812 2.067813 + 6 H 1.0000 0 1.008 -3.305201 -0.911054 3.305201 + 7 H 1.0000 0 1.008 -3.305200 -3.305201 0.911054 + 8 H 1.0000 0 1.008 -0.911054 -3.305200 3.305201 + 9 C 6.0000 0 12.011 2.067813 -2.067813 -2.067813 + 10 H 1.0000 0 1.008 0.911054 -3.305200 -3.305201 + 11 H 1.0000 0 1.008 3.305201 -0.911054 -3.305201 + 12 H 1.0000 0 1.008 3.305200 -3.305201 -0.911054 + 13 C 6.0000 0 12.011 -2.067813 2.067813 -2.067813 + 14 H 1.0000 0 1.008 -3.305201 0.911054 -3.305201 + 15 H 1.0000 0 1.008 -3.305201 3.305201 -0.911054 + 16 H 1.0000 0 1.008 -0.911054 3.305201 -3.305201 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.895277979713 0.00000000 0.00000000 + H 2 1 0 1.110055423006 111.26967868 0.00000000 + H 2 1 3 1.110055425936 111.26967828 239.99999880 + H 2 1 3 1.110055422484 111.26967725 119.99999984 + C 1 2 3 1.895277978047 109.47121912 180.00000241 + H 6 1 2 1.110055422717 111.26967783 60.00000222 + H 6 1 2 1.110055419805 111.26967780 180.00000256 + H 6 1 2 1.110055427005 111.26967787 300.00000244 + C 1 2 3 1.895277983223 109.47122206 60.00000205 + H 10 1 2 1.110055422541 111.26967774 180.00000483 + H 10 1 2 1.110055423515 111.26967786 300.00000421 + H 10 1 2 1.110055424044 111.26967840 60.00000509 + C 1 2 3 1.895277979940 109.47122045 300.00000116 + H 14 1 2 1.110055425621 111.26967826 180.00000000 + H 14 1 2 1.110055425268 111.26967768 300.00000077 + H 14 1 2 1.110055426639 111.26967775 60.00000026 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.581556329308 0.00000000 0.00000000 + H 2 1 0 2.097700742956 111.26967868 0.00000000 + H 2 1 3 2.097700748492 111.26967828 239.99999880 + H 2 1 3 2.097700741968 111.26967725 119.99999984 + C 1 2 3 3.581556326162 109.47121912 180.00000241 + H 6 1 2 2.097700742409 111.26967783 60.00000222 + H 6 1 2 2.097700736906 111.26967780 180.00000256 + H 6 1 2 2.097700750512 111.26967787 300.00000244 + C 1 2 3 3.581556335942 109.47122206 60.00000205 + H 10 1 2 2.097700742076 111.26967774 180.00000483 + H 10 1 2 2.097700743918 111.26967786 300.00000421 + H 10 1 2 2.097700744918 111.26967840 60.00000509 + C 1 2 3 3.581556329739 109.47122045 300.00000116 + H 14 1 2 2.097700747897 111.26967826 180.00000000 + H 14 1 2 2.097700747231 111.26967768 300.00000077 + H 14 1 2 2.097700749820 111.26967775 60.00000026 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 17 +Number of basis functions ... 134 +Number of shells ... 68 +Maximum angular momentum ... 2 +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 ... 379 + # of shells in Aux-J ... 137 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68 + => 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 ... 2346 +Shell pairs after pre-screening ... 2318 +Total number of primitive shell pairs ... 8112 +Primitive shell pairs kept ... 6068 + la=0 lb=0: 810 shell pairs + la=1 lb=0: 908 shell pairs + la=1 lb=1: 270 shell pairs + la=2 lb=0: 200 shell pairs + la=2 lb=1: 115 shell pairs + la=2 lb=2: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.38 + MB left = 4089.62 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.568006106446 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.930e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 + +Total number of grid points ... 70108 +Total number of batches ... 1104 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4124 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -448.5839382749080642 0.00e+00 8.86e-05 4.20e-04 7.82e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -448.5839398041490540 -1.53e-06 4.30e-05 3.67e-04 9.81e-05 0.1 + 3 -448.5839398634584541 -5.93e-08 1.89e-05 1.07e-04 4.66e-05 0.0 + 4 -448.5839399388053153 -7.53e-08 8.04e-06 6.86e-05 1.93e-05 0.1 + 5 -448.5839399471926754 -8.39e-09 2.67e-06 4.99e-05 1.07e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.58393994665551 Eh -12206.58958 eV + +Components: +Nuclear Repulsion : 243.56800610644609 Eh 6627.82240 eV +Electronic Energy : -692.15194605310148 Eh -18834.41198 eV +One Electron Energy: -1097.93530307036076 Eh -29876.33848 eV +Two Electron Energy: 405.78335701725922 Eh 11041.92651 eV + +Virial components: +Potential Energy : -893.96990061329541 Eh -24326.15771 eV +Kinetic Energy : 445.38596066663990 Eh 12119.56814 eV +Virial Ratio : 2.00718024267139 + +DFT components: +N(Alpha) : 25.000462188679 electrons +N(Beta) : 25.000462188679 electrons +N(Total) : 50.000924377359 electrons +E(X) : -44.953653038039 Eh +E(C) : -1.672143378408 Eh +E(XC) : -46.625796416447 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3874e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.9946e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6706e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.3948e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3265e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012942094 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.596882041137 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 Si : 0.000000000 -0.000000000 -0.000000000 + 2 C : 0.000287366 0.000287366 0.000287366 + 3 H : 0.000070651 0.000070651 0.000079198 + 4 H : 0.000070651 0.000079198 0.000070651 + 5 H : 0.000079198 0.000070651 0.000070651 + 6 C : -0.000287366 -0.000287366 0.000287366 + 7 H : -0.000070651 -0.000079198 0.000070651 + 8 H : -0.000070651 -0.000070651 0.000079198 + 9 H : -0.000079198 -0.000070651 0.000070651 + 10 C : 0.000287366 -0.000287366 -0.000287366 + 11 H : 0.000079198 -0.000070651 -0.000070651 + 12 H : 0.000070651 -0.000079198 -0.000070651 + 13 H : 0.000070651 -0.000070651 -0.000079198 + 14 C : -0.000287366 0.000287366 -0.000287366 + 15 H : -0.000070651 0.000079198 -0.000070651 + 16 H : -0.000070651 0.000070651 -0.000079198 + 17 H : -0.000079198 0.000070651 -0.000070651 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0010890444 +RMS gradient ... 0.0001524967 +MAX gradient ... 0.0002873661 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 Si : -0.000000001 0.000000000 -0.000000000 + 2 C : -0.000209492 -0.000209489 -0.000209494 + 3 H : 0.000083251 0.000083251 -0.000016194 + 4 H : 0.000083252 -0.000016195 0.000083252 + 5 H : -0.000016194 0.000083248 0.000083249 + 6 C : 0.000209488 0.000209491 -0.000209495 + 7 H : -0.000083250 0.000016194 0.000083249 + 8 H : -0.000083249 -0.000083249 -0.000016194 + 9 H : 0.000016196 -0.000083250 0.000083251 + 10 C : -0.000209494 0.000209492 0.000209491 + 11 H : -0.000016194 -0.000083249 -0.000083250 + 12 H : 0.000083251 0.000016195 -0.000083249 + 13 H : 0.000083249 -0.000083251 0.000016195 + 14 C : 0.000209492 -0.000209495 0.000209494 + 15 H : -0.000083250 -0.000016195 -0.000083250 + 16 H : -0.000083250 0.000083250 0.000016195 + 17 H : 0.000016196 0.000083251 -0.000083250 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000029 -0.0000000029 -0.0000000034 + +Norm of the Cartesian gradient ... 0.0008343414 +RMS gradient ... 0.0001168312 +MAX gradient ... 0.0002094948 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.312 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 3.5%) +RI-J Coulomb gradient .... 0.077 sec ( 24.8%) +XC gradient .... 0.191 sec ( 61.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 17 +Number of internal coordinates .... 70 +Current Energy .... -448.596882041 Eh +Current gradient norm .... 0.000834341 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998198 +Lowest eigenvalues of augmented Hessian: + -0.000000860 0.010000000 0.010000000 0.010000000 0.010000000 +Length of the computed step .... 0.001898248 +The final length of the internal step .... 0.001898248 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002268840 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0002159130 RMS(Int)= 1.3007429374 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000430 +Previously predicted energy change .... -0.000006951 +Actually observed energy change .... -0.000007841 +Ratio of predicted to observed change .... 1.127960037 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000078406 0.0000050000 NO + RMS gradient 0.0000591924 0.0001000000 YES + MAX gradient 0.0001071477 0.0003000000 YES + RMS step 0.0002268840 0.0020000000 YES + MAX step 0.0006754309 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,Si 0) 1.8953 -0.000103 0.0004 1.8956 + 2. B(H 2,C 1) 1.1101 0.000107 -0.0001 1.1099 + 3. B(H 3,C 1) 1.1101 0.000107 -0.0001 1.1099 + 4. B(H 4,C 1) 1.1101 0.000107 -0.0001 1.1099 + 5. B(C 5,Si 0) 1.8953 -0.000103 0.0004 1.8956 + 6. B(H 6,C 5) 1.1101 0.000107 -0.0001 1.1099 + 7. B(H 7,C 5) 1.1101 0.000107 -0.0001 1.1099 + 8. B(H 8,C 5) 1.1101 0.000107 -0.0001 1.1099 + 9. B(C 9,Si 0) 1.8953 -0.000103 0.0004 1.8956 + 10. B(H 10,C 9) 1.1101 0.000107 -0.0001 1.1099 + 11. B(H 11,C 9) 1.1101 0.000107 -0.0001 1.1099 + 12. B(H 12,C 9) 1.1101 0.000107 -0.0001 1.1099 + 13. B(C 13,Si 0) 1.8953 -0.000103 0.0004 1.8956 + 14. B(H 14,C 13) 1.1101 0.000107 -0.0001 1.1099 + 15. B(H 15,C 13) 1.1101 0.000107 -0.0001 1.1099 + 16. B(H 16,C 13) 1.1101 0.000107 -0.0001 1.1099 + 17. A(C 9,Si 0,C 13) 109.47 -0.000000 0.00 109.47 + 18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47 + 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 + 20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47 + 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 + 22. A(C 1,Si 0,C 13) 109.47 -0.000000 -0.00 109.47 + 23. A(H 2,C 1,H 3) 107.61 -0.000054 0.01 107.63 + 24. A(Si 0,C 1,H 2) 111.27 0.000051 -0.01 111.26 + 25. A(H 3,C 1,H 4) 107.61 -0.000054 0.01 107.63 + 26. A(H 2,C 1,H 4) 107.61 -0.000054 0.01 107.63 + 27. A(Si 0,C 1,H 4) 111.27 0.000051 -0.01 111.26 + 28. A(Si 0,C 1,H 3) 111.27 0.000051 -0.01 111.26 + 29. A(H 7,C 5,H 8) 107.61 -0.000054 0.01 107.63 + 30. A(H 6,C 5,H 8) 107.61 -0.000054 0.01 107.63 + 31. A(Si 0,C 5,H 8) 111.27 0.000051 -0.01 111.26 + 32. A(H 6,C 5,H 7) 107.61 -0.000054 0.01 107.63 + 33. A(Si 0,C 5,H 7) 111.27 0.000051 -0.01 111.26 + 34. A(Si 0,C 5,H 6) 111.27 0.000051 -0.01 111.26 + 35. A(H 11,C 9,H 12) 107.61 -0.000054 0.01 107.63 + 36. A(H 10,C 9,H 12) 107.61 -0.000054 0.01 107.63 + 37. A(Si 0,C 9,H 12) 111.27 0.000051 -0.01 111.26 + 38. A(H 10,C 9,H 11) 107.61 -0.000054 0.01 107.63 + 39. A(Si 0,C 9,H 11) 111.27 0.000051 -0.01 111.26 + 40. A(Si 0,C 9,H 10) 111.27 0.000051 -0.01 111.26 + 41. A(H 15,C 13,H 16) 107.61 -0.000054 0.01 107.63 + 42. A(H 14,C 13,H 16) 107.61 -0.000054 0.01 107.63 + 43. A(Si 0,C 13,H 16) 111.27 0.000051 -0.01 111.26 + 44. A(H 14,C 13,H 15) 107.61 -0.000054 0.01 107.63 + 45. A(Si 0,C 13,H 15) 111.27 0.000051 -0.01 111.26 + 46. A(Si 0,C 13,H 14) 111.27 0.000051 -0.01 111.26 + 47. D(H 3,C 1,Si 0,C 13) 180.00 -0.000000 -0.00 180.00 + 48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00 + 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 + 50. D(H 2,C 1,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 + 51. D(H 3,C 1,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00 + 52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 -0.00 60.00 + 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00 + 54. D(H 7,C 5,Si 0,C 13) 60.00 0.000000 -0.00 60.00 + 55. D(H 7,C 5,Si 0,C 9) -60.00 0.000000 -0.00 -60.00 + 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 + 57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 + 58. D(H 6,C 5,Si 0,C 9) -180.00 0.000000 -0.00 -180.00 + 59. D(H 10,C 9,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 + 60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 -0.00 60.00 + 61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 + 62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00 + 63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 + 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00 + 65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00 + 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00 + 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 + 68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00 + 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00 + 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.382 %) +Internal coordinates : 0.000 s ( 0.360 %) +B/P matrices and projection : 0.001 s (27.835 %) +Hessian update/contruction : 0.000 s ( 3.986 %) +Making the step : 0.000 s ( 7.038 %) +Converting the step to Cartesian: 0.000 s ( 0.700 %) +Storing new data : 0.000 s ( 0.827 %) +Checking convergence : 0.000 s ( 0.784 %) +Final printing : 0.003 s (58.088 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 4 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Si 0.000000 -0.000000 -0.000000 + C 1.094446 1.094446 1.094446 + H 1.749078 1.749078 0.482207 + H 1.749078 0.482207 1.749078 + H 0.482206 1.749078 1.749078 + C -1.094446 -1.094446 1.094446 + H -1.749078 -0.482207 1.749078 + H -1.749078 -1.749078 0.482207 + H -0.482207 -1.749078 1.749078 + C 1.094446 -1.094446 -1.094446 + H 0.482207 -1.749078 -1.749078 + H 1.749078 -0.482207 -1.749078 + H 1.749078 -1.749078 -0.482207 + C -1.094446 1.094446 -1.094446 + H -1.749078 0.482207 -1.749078 + H -1.749078 1.749078 -0.482207 + H -0.482207 1.749078 -1.749078 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 + 1 C 6.0000 0 12.011 2.068202 2.068202 2.068202 + 2 H 1.0000 0 1.008 3.305279 3.305279 0.911238 + 3 H 1.0000 0 1.008 3.305279 0.911238 3.305279 + 4 H 1.0000 0 1.008 0.911238 3.305279 3.305279 + 5 C 6.0000 0 12.011 -2.068202 -2.068202 2.068202 + 6 H 1.0000 0 1.008 -3.305279 -0.911238 3.305279 + 7 H 1.0000 0 1.008 -3.305279 -3.305279 0.911238 + 8 H 1.0000 0 1.008 -0.911238 -3.305279 3.305279 + 9 C 6.0000 0 12.011 2.068202 -2.068202 -2.068203 + 10 H 1.0000 0 1.008 0.911238 -3.305279 -3.305279 + 11 H 1.0000 0 1.008 3.305279 -0.911238 -3.305279 + 12 H 1.0000 0 1.008 3.305279 -3.305279 -0.911238 + 13 C 6.0000 0 12.011 -2.068202 2.068202 -2.068202 + 14 H 1.0000 0 1.008 -3.305279 0.911238 -3.305279 + 15 H 1.0000 0 1.008 -3.305279 3.305279 -0.911238 + 16 H 1.0000 0 1.008 -0.911238 3.305279 -3.305279 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.895635395911 0.00000000 0.00000000 + H 2 1 0 1.109920758226 111.25834189 0.00000000 + H 2 1 3 1.109920757482 111.25834151 239.99999916 + H 2 1 3 1.109920761407 111.25834130 119.99999982 + C 1 2 3 1.895635396919 109.47121860 180.00000085 + H 6 1 2 1.109920760153 111.25834149 60.00000011 + H 6 1 2 1.109920759028 111.25834120 180.00000000 + H 6 1 2 1.109920760356 111.25834171 299.99999994 + C 1 2 3 1.895635403804 109.47122189 60.00000055 + H 10 1 2 1.109920760345 111.25834152 179.99999809 + H 10 1 2 1.109920759614 111.25834133 299.99999754 + H 10 1 2 1.109920759900 111.25834200 59.99999792 + C 1 2 3 1.895635402586 109.47122043 299.99999951 + H 14 1 2 1.109920760361 111.25834195 180.00000209 + H 14 1 2 1.109920760039 111.25834133 300.00000249 + H 14 1 2 1.109920760617 111.25834142 60.00000205 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.582231748039 0.00000000 0.00000000 + H 2 1 0 2.097446263401 111.25834189 0.00000000 + H 2 1 3 2.097446261995 111.25834151 239.99999916 + H 2 1 3 2.097446269412 111.25834130 119.99999982 + C 1 2 3 3.582231749944 109.47121860 180.00000085 + H 6 1 2 2.097446267043 111.25834149 60.00000011 + H 6 1 2 2.097446264917 111.25834120 180.00000000 + H 6 1 2 2.097446267427 111.25834171 299.99999994 + C 1 2 3 3.582231762954 109.47122189 60.00000055 + H 10 1 2 2.097446267406 111.25834152 179.99999809 + H 10 1 2 2.097446266024 111.25834133 299.99999754 + H 10 1 2 2.097446266565 111.25834200 59.99999792 + C 1 2 3 3.582231760653 109.47122043 299.99999951 + H 14 1 2 2.097446267436 111.25834195 180.00000209 + H 14 1 2 2.097446266828 111.25834133 300.00000249 + H 14 1 2 2.097446267920 111.25834142 60.00000205 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 + + + ************************************************************ + * 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 ... 17 +Number of basis functions ... 134 +Number of shells ... 68 +Maximum angular momentum ... 2 +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 ... 379 + # of shells in Aux-J ... 137 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68 + => 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 ... 2346 +Shell pairs after pre-screening ... 2318 +Total number of primitive shell pairs ... 8112 +Primitive shell pairs kept ... 6068 + la=0 lb=0: 810 shell pairs + la=1 lb=0: 908 shell pairs + la=1 lb=1: 270 shell pairs + la=2 lb=0: 200 shell pairs + la=2 lb=1: 115 shell pairs + la=2 lb=2: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.38 + MB left = 4089.62 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543246409868 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.933e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 + +Total number of grid points ... 70108 +Total number of batches ... 1103 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4124 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.6 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 .... 379 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 50 + Basis Dimension Dim .... 134 + Nuclear Repulsion ENuc .... 243.5432464099 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 .... 1 + 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: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.8 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 *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -448.5839420563748376 0.00e+00 1.92e-05 8.25e-05 1.24e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -448.5839421555763806 -9.92e-08 1.03e-05 1.18e-04 2.96e-05 0.1 + 3 -448.5839421558852678 -3.09e-10 4.72e-06 7.60e-05 1.88e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.58394215892048 Eh -12206.58964 eV + +Components: +Nuclear Repulsion : 243.54324640986789 Eh 6627.14865 eV +Electronic Energy : -692.12718856878837 Eh -18833.73829 eV +One Electron Energy: -1097.88478226062375 Eh -29874.96374 eV +Two Electron Energy: 405.75759369183532 Eh 11041.22545 eV + +Virial components: +Potential Energy : -893.97009117983862 Eh -24326.16290 eV +Kinetic Energy : 445.38614902091814 Eh 12119.57326 eV +Virial Ratio : 2.00717982170086 + +DFT components: +N(Alpha) : 25.000461081951 electrons +N(Beta) : 25.000461081951 electrons +N(Total) : 50.000922163903 electrons +E(X) : -44.953804023815 Eh +E(C) : -1.672133259660 Eh +E(XC) : -46.625937283475 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.0889e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5971e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7206e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.8288e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8780e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3053e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -65.378541 -1779.0405 + 1 2.0000 -9.874375 -268.6954 + 2 2.0000 -9.874375 -268.6954 + 3 2.0000 -9.874375 -268.6954 + 4 2.0000 -9.874325 -268.6940 + 5 2.0000 -5.030186 -136.8783 + 6 2.0000 -3.444563 -93.7313 + 7 2.0000 -3.444563 -93.7313 + 8 2.0000 -3.444563 -93.7313 + 9 2.0000 -0.637633 -17.3509 + 10 2.0000 -0.595386 -16.2013 + 11 2.0000 -0.595386 -16.2013 + 12 2.0000 -0.595386 -16.2013 + 13 2.0000 -0.402233 -10.9453 + 14 2.0000 -0.360190 -9.8013 + 15 2.0000 -0.360190 -9.8013 + 16 2.0000 -0.360190 -9.8013 + 17 2.0000 -0.344917 -9.3857 + 18 2.0000 -0.344917 -9.3857 + 19 2.0000 -0.327886 -8.9222 + 20 2.0000 -0.327886 -8.9222 + 21 2.0000 -0.327886 -8.9222 + 22 2.0000 -0.254486 -6.9249 + 23 2.0000 -0.254486 -6.9249 + 24 2.0000 -0.254486 -6.9249 + 25 0.0000 0.023051 0.6273 + 26 0.0000 0.065870 1.7924 + 27 0.0000 0.065870 1.7924 + 28 0.0000 0.065870 1.7924 + 29 0.0000 0.082942 2.2570 + 30 0.0000 0.082942 2.2570 + 31 0.0000 0.082942 2.2570 + 32 0.0000 0.107741 2.9318 + 33 0.0000 0.107741 2.9318 + 34 0.0000 0.137983 3.7547 + 35 0.0000 0.137983 3.7547 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Si: 0.340015 + 1 C : -0.242213 + 2 H : 0.052403 + 3 H : 0.052403 + 4 H : 0.052403 + 5 C : -0.242213 + 6 H : 0.052403 + 7 H : 0.052403 + 8 H : 0.052403 + 9 C : -0.242213 + 10 H : 0.052403 + 11 H : 0.052403 + 12 H : 0.052403 + 13 C : -0.242213 + 14 H : 0.052403 + 15 H : 0.052403 + 16 H : 0.052403 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Sis : 5.152503 s : 5.152503 + pz : 2.738732 p : 8.216197 + px : 2.738732 + py : 2.738732 + dz2 : 0.030761 d : 0.291285 + dxz : 0.076588 + dyz : 0.076588 + dx2y2 : 0.030761 + dxy : 0.076588 + + 1 C s : 3.124641 s : 3.124641 + pz : 1.034455 p : 3.103364 + px : 1.034455 + py : 1.034455 + dz2 : 0.000324 d : 0.014209 + dxz : 0.004521 + dyz : 0.004521 + dx2y2 : 0.000324 + dxy : 0.004521 + + 2 H s : 0.923273 s : 0.923273 + pz : 0.008168 p : 0.024323 + px : 0.008078 + py : 0.008078 + + 3 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008078 + py : 0.008168 + + 4 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008168 + py : 0.008078 + + 5 C s : 3.124641 s : 3.124641 + pz : 1.034455 p : 3.103364 + px : 1.034455 + py : 1.034455 + dz2 : 0.000324 d : 0.014209 + dxz : 0.004521 + dyz : 0.004521 + dx2y2 : 0.000324 + dxy : 0.004521 + + 6 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008078 + py : 0.008168 + + 7 H s : 0.923273 s : 0.923273 + pz : 0.008168 p : 0.024323 + px : 0.008078 + py : 0.008078 + + 8 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008168 + py : 0.008078 + + 9 C s : 3.124641 s : 3.124641 + pz : 1.034455 p : 3.103364 + px : 1.034455 + py : 1.034455 + dz2 : 0.000324 d : 0.014209 + dxz : 0.004521 + dyz : 0.004521 + dx2y2 : 0.000324 + dxy : 0.004521 + + 10 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008168 + py : 0.008078 + + 11 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008078 + py : 0.008168 + + 12 H s : 0.923273 s : 0.923273 + pz : 0.008168 p : 0.024323 + px : 0.008078 + py : 0.008078 + + 13 C s : 3.124641 s : 3.124641 + pz : 1.034455 p : 3.103364 + px : 1.034455 + py : 1.034455 + dz2 : 0.000324 d : 0.014209 + dxz : 0.004521 + dyz : 0.004521 + dx2y2 : 0.000324 + dxy : 0.004521 + + 14 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008078 + py : 0.008168 + + 15 H s : 0.923273 s : 0.923273 + pz : 0.008168 p : 0.024323 + px : 0.008078 + py : 0.008078 + + 16 H s : 0.923273 s : 0.923273 + pz : 0.008078 p : 0.024323 + px : 0.008168 + py : 0.008078 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Si: 0.603825 + 1 C : -0.263267 + 2 H : 0.037437 + 3 H : 0.037437 + 4 H : 0.037437 + 5 C : -0.263267 + 6 H : 0.037437 + 7 H : 0.037437 + 8 H : 0.037437 + 9 C : -0.263267 + 10 H : 0.037437 + 11 H : 0.037437 + 12 H : 0.037437 + 13 C : -0.263267 + 14 H : 0.037437 + 15 H : 0.037437 + 16 H : 0.037437 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Sis : 4.829506 s : 4.829506 + pz : 2.714312 p : 8.142935 + px : 2.714312 + py : 2.714312 + dz2 : 0.036737 d : 0.423734 + dxz : 0.116753 + dyz : 0.116753 + dx2y2 : 0.036737 + dxy : 0.116753 + + 1 C s : 2.903723 s : 2.903723 + pz : 1.105827 p : 3.317480 + px : 1.105827 + py : 1.105827 + dz2 : 0.000630 d : 0.042064 + dxz : 0.013601 + dyz : 0.013601 + dx2y2 : 0.000630 + dxy : 0.013601 + + 2 H s : 0.894536 s : 0.894536 + pz : 0.021917 p : 0.068028 + px : 0.023055 + py : 0.023055 + + 3 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.023055 + py : 0.021917 + + 4 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.021917 + py : 0.023055 + + 5 C s : 2.903723 s : 2.903723 + pz : 1.105827 p : 3.317480 + px : 1.105827 + py : 1.105827 + dz2 : 0.000630 d : 0.042064 + dxz : 0.013601 + dyz : 0.013601 + dx2y2 : 0.000630 + dxy : 0.013601 + + 6 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.023055 + py : 0.021917 + + 7 H s : 0.894536 s : 0.894536 + pz : 0.021917 p : 0.068028 + px : 0.023055 + py : 0.023055 + + 8 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.021917 + py : 0.023055 + + 9 C s : 2.903723 s : 2.903723 + pz : 1.105827 p : 3.317480 + px : 1.105827 + py : 1.105827 + dz2 : 0.000630 d : 0.042064 + dxz : 0.013601 + dyz : 0.013601 + dx2y2 : 0.000630 + dxy : 0.013601 + + 10 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.021917 + py : 0.023055 + + 11 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.023055 + py : 0.021917 + + 12 H s : 0.894536 s : 0.894536 + pz : 0.021917 p : 0.068028 + px : 0.023055 + py : 0.023055 + + 13 C s : 2.903723 s : 2.903723 + pz : 1.105827 p : 3.317480 + px : 1.105827 + py : 1.105827 + dz2 : 0.000630 d : 0.042064 + dxz : 0.013601 + dyz : 0.013601 + dx2y2 : 0.000630 + dxy : 0.013601 + + 14 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.023055 + py : 0.021917 + + 15 H s : 0.894536 s : 0.894536 + pz : 0.021917 p : 0.068028 + px : 0.023055 + py : 0.023055 + + 16 H s : 0.894536 s : 0.894536 + pz : 0.023055 p : 0.068028 + px : 0.021917 + py : 0.023055 + + + + ***************************** + * 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 Si 13.6600 14.0000 0.3400 4.3304 4.3304 0.0000 + 1 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 + 2 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 3 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 4 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 + 5 C 6.2422 6.0000 -0.2422 3.8808 3.8808 -0.0000 + 6 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 7 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 8 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 9 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 + 10 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 + 11 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 + 12 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + 13 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 + 14 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 + 15 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 + 16 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Si, 1-C ) : 1.0160 B( 0-Si, 5-C ) : 1.0160 B( 0-Si, 9-C ) : 1.0160 +B( 0-Si, 13-C ) : 1.0160 B( 1-C , 2-H ) : 0.9528 B( 1-C , 3-H ) : 0.9528 +B( 1-C , 4-H ) : 0.9528 B( 5-C , 6-H ) : 0.9528 B( 5-C , 7-H ) : 0.9528 +B( 5-C , 8-H ) : 0.9528 B( 9-C , 10-H ) : 0.9528 B( 9-C , 11-H ) : 0.9528 +B( 9-C , 12-H ) : 0.9528 B( 13-C , 14-H ) : 0.9528 B( 13-C , 15-H ) : 0.9528 +B( 13-C , 16-H ) : 0.9528 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.613 sec +Sum of individual times .... 0.551 sec ( 90.0%) + +SCF preparation .... 0.386 sec ( 63.0%) +Fock matrix formation .... 0.134 sec ( 21.8%) + Startup .... 0.001 sec ( 0.6% of F) + Split-RI-J .... 0.044 sec ( 32.9% of F) + XC integration .... 0.129 sec ( 96.6% of F) + Basis function eval. .... 0.038 sec ( 29.4% of XC) + Density eval. .... 0.019 sec ( 14.8% of XC) + XC-Functional eval. .... 0.008 sec ( 6.4% of XC) + XC-Potential eval. .... 0.023 sec ( 17.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.002 sec ( 0.3%) +Total Energy calculation .... 0.001 sec ( 0.2%) +Population analysis .... 0.012 sec ( 2.0%) +Orbital Transformation .... 0.003 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.6%) +SOSCF solution .... 0.009 sec ( 1.4%) +Finished LeanSCF after 0.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.012940443 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.596882601830 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 17 +Number of basis functions ... 134 +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 ... 0.000000 -0.000000 -0.000000 + +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 ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -448.5839421589204790 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000000049 -0.000000038 -0.000000091 +Nuclear contribution : -0.000000040 0.000000028 0.000000079 + ----------------------------------------- +Total Dipole Moment : 0.000000009 -0.000000010 -0.000000013 + ----------------------------------------- +Magnitude (a.u.) : 0.000000019 +Magnitude (Debye) : 0.000000047 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.101363 0.101363 0.101362 +Rotational constants in MHz : 3038.771360 3038.771336 3038.771281 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 6.9 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +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 ... 18.031 sec (= 0.301 min) +Startup calculation ... 4.503 sec (= 0.075 min) 25.0 % +SCF iterations ... 8.869 sec (= 0.148 min) 49.2 % +Property calculations ... 0.644 sec (= 0.011 min) 3.6 % +SCF Gradient evaluation ... 3.988 sec (= 0.066 min) 22.1 % +Geometry relaxation ... 0.027 sec (= 0.000 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 21 seconds 441 msec diff --git a/TMS/orca_sscc.inp b/TMS/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/TMS/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/TMS/orca_sscc.out b/TMS/orca_sscc.out new file mode 100644 index 0000000..f3ca64d --- /dev/null +++ b/TMS/orca_sscc.out @@ -0,0 +1,4862 @@ + + ***************** + * 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 Jun 11 11:59:43 2026 + * Host name: algochem-pc1 + * Process ID: 52062 + * Working dir.: /home/kilian/NMRProject/TMS + *********************************** + + + +*************************************** +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) +--------------------------------- + Si 0.000000 -0.000000 -0.000000 + C 1.094446 1.094446 1.094446 + H 1.749078 1.749078 0.482207 + H 1.749078 0.482207 1.749078 + H 0.482206 1.749078 1.749078 + C -1.094446 -1.094446 1.094446 + H -1.749078 -0.482207 1.749078 + H -1.749078 -1.749078 0.482207 + H -0.482207 -1.749078 1.749078 + C 1.094446 -1.094446 -1.094446 + H 0.482207 -1.749078 -1.749078 + H 1.749078 -0.482207 -1.749078 + H 1.749078 -1.749078 -0.482207 + C -1.094446 1.094446 -1.094446 + H -1.749078 0.482207 -1.749078 + H -1.749078 1.749078 -0.482207 + H -0.482207 1.749078 -1.749078 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 + 1 C 6.0000 0 12.011 2.068203 2.068203 2.068203 + 2 H 1.0000 0 1.008 3.305278 3.305278 0.911239 + 3 H 1.0000 0 1.008 3.305278 0.911239 3.305278 + 4 H 1.0000 0 1.008 0.911237 3.305278 3.305278 + 5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203 + 6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278 + 7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239 + 8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278 + 9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203 + 10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278 + 11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278 + 12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239 + 13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203 + 14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278 + 15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239 + 16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.895636078141 0.00000000 0.00000000 + H 2 1 0 1.109920134050 111.25832471 0.00000000 + H 2 1 3 1.109920134050 111.25832471 240.00000000 + H 2 1 3 1.109920685656 111.25828165 120.00000000 + C 1 2 3 1.895636078141 109.47122063 180.00000085 + H 6 1 2 1.109920134050 111.25832471 60.00000000 + H 6 1 2 1.109920134050 111.25832471 180.00000085 + H 6 1 2 1.109920134050 111.25832471 300.00000000 + C 1 2 3 1.895636078141 109.47122063 60.00000000 + H 10 1 2 1.109920134050 111.25832471 180.00000085 + H 10 1 2 1.109920134050 111.25832471 300.00000000 + H 10 1 2 1.109920134050 111.25832471 60.00000000 + C 1 2 3 1.895636078141 109.47122063 300.00000000 + H 14 1 2 1.109920134050 111.25832471 179.99999915 + H 14 1 2 1.109920134050 111.25832471 300.00000000 + H 14 1 2 1.109920134050 111.25832471 60.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + Si 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 3.582233037266 0.00000000 0.00000000 + H 2 1 0 2.097445083879 111.25832471 0.00000000 + H 2 1 3 2.097445083879 111.25832471 240.00000000 + H 2 1 3 2.097446126265 111.25828165 120.00000000 + C 1 2 3 3.582233037266 109.47122063 180.00000085 + H 6 1 2 2.097445083879 111.25832471 60.00000000 + H 6 1 2 2.097445083879 111.25832471 180.00000085 + H 6 1 2 2.097445083879 111.25832471 300.00000000 + C 1 2 3 3.582233037266 109.47122063 60.00000000 + H 10 1 2 2.097445083879 111.25832471 180.00000085 + H 10 1 2 2.097445083879 111.25832471 300.00000000 + H 10 1 2 2.097445083879 111.25832471 60.00000000 + C 1 2 3 3.582233037266 109.47122063 300.00000000 + H 14 1 2 2.097445083879 111.25832471 179.99999915 + H 14 1 2 2.097445083879 111.25832471 300.00000000 + H 14 1 2 2.097445083879 111.25832471 60.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 19s14p5d3f1g contracted to 9s7p5d3f1g pattern {841111111/6311111/11111/111/1} + 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 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} + 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 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} + 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 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} + 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 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} + 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 0Si basis set group => 1 +Atom 1C basis set group => 2 +Atom 2H basis set group => 3 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5C basis set group => 2 +Atom 6H basis set group => 3 +Atom 7H basis set group => 3 +Atom 8H basis set group => 3 +Atom 9C basis set group => 2 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 + + + ************************************************************ + * 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 ... 17 +Number of basis functions ... 941 +Number of shells ... 305 +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 ... 4758 + # of shells in Aux-J ... 1128 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4758 + # of shells in Aux-JK ... 1128 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4758 + # of shells in Aux-C ... 1128 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 305 + => 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 ... 46665 +Shell pairs after pre-screening ... 33979 +Total number of primitive shell pairs ... 89501 +Primitive shell pairs kept ... 51941 + la=0 lb=0: 5303 shell pairs + la=1 lb=0: 8407 shell pairs + la=1 lb=1: 3390 shell pairs + la=2 lb=0: 5073 shell pairs + la=2 lb=1: 4051 shell pairs + la=2 lb=2: 1239 shell pairs + la=3 lb=0: 2247 shell pairs + la=3 lb=1: 1797 shell pairs + la=3 lb=2: 1051 shell pairs + la=3 lb=3: 242 shell pairs + la=4 lb=0: 453 shell pairs + la=4 lb=1: 367 shell pairs + la=4 lb=2: 233 shell pairs + la=4 lb=3: 111 shell pairs + la=4 lb=4: 15 shell pairs + +Checking whether 4 symmetric matrices of dimension 941 fit in memory +:Max Core in MB = 4096.00 + MB in use = 48.65 + MB left = 4047.35 + MB needed = 13.53 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.634e-05 +Time for diagonalization ... 0.108 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.050 sec +Total time needed ... 0.162 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. +Core-polarized basis detected: some atoms will have their core + angular grid increased. + +Total number of grid points ... 75820 +Total number of batches ... 1193 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4460 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 92.3 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 .... 4758 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 50 + Basis Dimension Dim .... 941 + Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 49.997186352 + EX = -44.176831620 + EC = -1.649630344 + EX+EC = -45.826461964 +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 ( 0.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 78.5 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 -448.1203952523218277 0.00e+00 9.92e-04 4.54e-02 2.17e-01 0.700 2.1 + 2 -448.2730636936004203 -1.53e-01 6.93e-04 2.58e-02 9.60e-02 0.700 2.2 + ***Turning on AO-DIIS*** + 3 -448.3231410477634427 -5.01e-02 2.69e-04 6.33e-03 5.41e-02 0.700 1.9 + 4 -448.3514811937830018 -2.83e-02 4.21e-04 7.11e-03 3.76e-02 0.000 1.9 + 5 -448.4174718064625722 -6.60e-02 1.26e-04 3.57e-03 1.23e-02 0.000 1.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -448.4187337807982203 -1.26e-03 5.86e-05 1.33e-03 3.16e-03 2.1 + *** Restarting incremental Fock matrix formation *** + 7 -448.4188468495372035 -1.13e-04 7.52e-05 1.72e-03 4.00e-04 1.9 + 8 -448.4188454651907705 1.38e-06 1.52e-05 5.64e-04 5.33e-04 1.7 + 9 -448.4188595917337352 -1.41e-05 7.24e-06 1.06e-04 4.89e-05 1.6 + 10 -448.4188596114784104 -1.97e-08 1.71e-06 1.44e-04 6.42e-05 1.6 + 11 -448.4188595774104442 3.41e-08 1.88e-06 3.90e-05 1.62e-05 1.5 + 12 -448.4188599332824197 -3.56e-07 6.46e-07 1.32e-05 4.60e-06 1.5 + 13 -448.4188597383640627 1.95e-07 6.12e-07 4.75e-05 7.00e-07 1.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -448.41885982177610 Eh -12202.09752 eV + +Components: +Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV +Electronic Energy : -691.96207516245124 Eh -18829.24533 eV +One Electron Energy: -1097.93245319518178 Eh -29876.26093 eV +Two Electron Energy: 405.97037803273054 Eh 11047.01561 eV + +Virial components: +Potential Energy : -890.26782628617070 Eh -24225.41915 eV +Kinetic Energy : 441.84896646439461 Eh 12023.32163 eV +Virial Ratio : 2.01486909296168 + +DFT components: +N(Alpha) : 25.000326863805 electrons +N(Beta) : 25.000326863805 electrons +N(Total) : 50.000653727609 electrons +E(X) : -44.934615620322 Eh +E(C) : -1.657739578962 Eh +E(XC) : -46.592355199284 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9492e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7455e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.1199e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1575e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.9958e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.5004e-07 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -65.203957 -1774.2899 + 1 2.0000 -9.862970 -268.3851 + 2 2.0000 -9.862970 -268.3851 + 3 2.0000 -9.862970 -268.3851 + 4 2.0000 -9.862970 -268.3851 + 5 2.0000 -5.025424 -136.7487 + 6 2.0000 -3.431871 -93.3860 + 7 2.0000 -3.431871 -93.3860 + 8 2.0000 -3.431871 -93.3860 + 9 2.0000 -0.645731 -17.5712 + 10 2.0000 -0.604920 -16.4607 + 11 2.0000 -0.604920 -16.4607 + 12 2.0000 -0.604920 -16.4607 + 13 2.0000 -0.406073 -11.0498 + 14 2.0000 -0.364124 -9.9083 + 15 2.0000 -0.364124 -9.9083 + 16 2.0000 -0.364124 -9.9083 + 17 2.0000 -0.349564 -9.5121 + 18 2.0000 -0.349564 -9.5121 + 19 2.0000 -0.332507 -9.0480 + 20 2.0000 -0.332507 -9.0480 + 21 2.0000 -0.332507 -9.0480 + 22 2.0000 -0.258029 -7.0213 + 23 2.0000 -0.258029 -7.0213 + 24 2.0000 -0.258029 -7.0213 + 25 0.0000 -0.019956 -0.5430 + 26 0.0000 0.012419 0.3379 + 27 0.0000 0.012419 0.3379 + 28 0.0000 0.012420 0.3380 + 29 0.0000 0.030467 0.8291 + 30 0.0000 0.030467 0.8291 + 31 0.0000 0.030468 0.8291 + 32 0.0000 0.057290 1.5589 + 33 0.0000 0.057290 1.5589 + 34 0.0000 0.063229 1.7206 + 35 0.0000 0.078552 2.1375 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 Si: 0.398752 + 1 C : -0.392324 + 2 H : 0.097535 + 3 H : 0.097544 + 4 H : 0.097561 + 5 C : -0.392338 + 6 H : 0.097560 + 7 H : 0.097574 + 8 H : 0.097512 + 9 C : -0.392349 + 10 H : 0.097551 + 11 H : 0.097561 + 12 H : 0.097547 + 13 C : -0.392347 + 14 H : 0.097550 + 15 H : 0.097557 + 16 H : 0.097555 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 Sis : 5.109570 s : 5.109570 + pz : 2.676781 p : 8.030341 + px : 2.676775 + py : 2.676785 + dz2 : 0.052582 d : 0.419056 + dxz : 0.104632 + dyz : 0.104629 + dx2y2 : 0.052582 + dxy : 0.104631 + f0 : 0.003424 f : 0.038697 + f+1 : 0.006368 + f-1 : 0.006368 + f+2 : 0.008134 + f-2 : 0.004023 + f+3 : 0.005190 + f-3 : 0.005190 + g0 : 0.000189 g : 0.003583 + g+1 : 0.000296 + g-1 : 0.000296 + g+2 : 0.000189 + g-2 : 0.000778 + g+3 : 0.000709 + g-3 : 0.000709 + g+4 : 0.000189 + g-4 : 0.000227 + + 1 C s : 3.267313 s : 3.267313 + pz : 1.025356 p : 3.076053 + px : 1.025348 + py : 1.025348 + dz2 : 0.002725 d : 0.046384 + dxz : 0.013645 + dyz : 0.013645 + dx2y2 : 0.002725 + dxy : 0.013644 + f0 : 0.000226 f : 0.002270 + f+1 : 0.000183 + f-1 : 0.000183 + f+2 : 0.000157 + f-2 : 0.001122 + f+3 : 0.000200 + f-3 : 0.000200 + g0 : 0.000018 g : 0.000305 + g+1 : 0.000012 + g-1 : 0.000012 + g+2 : 0.000001 + g-2 : 0.000090 + g+3 : 0.000079 + g-3 : 0.000079 + g+4 : 0.000013 + g-4 : 0.000001 + + 2 H s : 0.847181 s : 0.847181 + pz : 0.017596 p : 0.050671 + px : 0.016538 + py : 0.016537 + dz2 : 0.001163 d : 0.004566 + dxz : 0.000762 + dyz : 0.000762 + dx2y2 : 0.001092 + dxy : 0.000787 + f0 : 0.000003 f : 0.000047 + f+1 : 0.000009 + f-1 : 0.000009 + f+2 : 0.000011 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000005 + + 3 H s : 0.847172 s : 0.847172 + pz : 0.016537 p : 0.050670 + px : 0.016537 + py : 0.017596 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000787 + dyz : 0.000762 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000007 + f-3 : 0.000006 + + 4 H s : 0.847156 s : 0.847156 + pz : 0.016538 p : 0.050670 + px : 0.017595 + py : 0.016537 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000762 + dyz : 0.000787 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000007 + + 5 C s : 3.267328 s : 3.267328 + pz : 1.025341 p : 3.076051 + px : 1.025364 + py : 1.025346 + dz2 : 0.002725 d : 0.046384 + dxz : 0.013645 + dyz : 0.013646 + dx2y2 : 0.002724 + dxy : 0.013645 + f0 : 0.000226 f : 0.002270 + f+1 : 0.000183 + f-1 : 0.000183 + f+2 : 0.000157 + f-2 : 0.001122 + f+3 : 0.000200 + f-3 : 0.000200 + g0 : 0.000018 g : 0.000305 + g+1 : 0.000012 + g-1 : 0.000012 + g+2 : 0.000001 + g-2 : 0.000090 + g+3 : 0.000079 + g-3 : 0.000079 + g+4 : 0.000013 + g-4 : 0.000001 + + 6 H s : 0.847158 s : 0.847158 + pz : 0.016536 p : 0.050669 + px : 0.016537 + py : 0.017596 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000787 + dyz : 0.000762 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000007 + f-3 : 0.000006 + + 7 H s : 0.847145 s : 0.847145 + pz : 0.017595 p : 0.050669 + px : 0.016538 + py : 0.016536 + dz2 : 0.001163 d : 0.004566 + dxz : 0.000762 + dyz : 0.000762 + dx2y2 : 0.001091 + dxy : 0.000787 + f0 : 0.000003 f : 0.000047 + f+1 : 0.000009 + f-1 : 0.000009 + f+2 : 0.000011 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000005 + + 8 H s : 0.847204 s : 0.847204 + pz : 0.016537 p : 0.050671 + px : 0.017596 + py : 0.016537 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000762 + dyz : 0.000787 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000007 + + 9 C s : 3.267324 s : 3.267324 + pz : 1.025354 p : 3.076065 + px : 1.025359 + py : 1.025352 + dz2 : 0.002725 d : 0.046386 + dxz : 0.013645 + dyz : 0.013646 + dx2y2 : 0.002725 + dxy : 0.013646 + f0 : 0.000226 f : 0.002270 + f+1 : 0.000183 + f-1 : 0.000183 + f+2 : 0.000157 + f-2 : 0.001122 + f+3 : 0.000200 + f-3 : 0.000200 + g0 : 0.000018 g : 0.000305 + g+1 : 0.000012 + g-1 : 0.000012 + g+2 : 0.000001 + g-2 : 0.000090 + g+3 : 0.000079 + g-3 : 0.000079 + g+4 : 0.000013 + g-4 : 0.000001 + + 10 H s : 0.847164 s : 0.847164 + pz : 0.016538 p : 0.050671 + px : 0.017596 + py : 0.016537 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000762 + dyz : 0.000787 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000007 + + 11 H s : 0.847157 s : 0.847157 + pz : 0.016536 p : 0.050669 + px : 0.016537 + py : 0.017595 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000787 + dyz : 0.000762 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000007 + f-3 : 0.000006 + + 12 H s : 0.847169 s : 0.847169 + pz : 0.017595 p : 0.050670 + px : 0.016538 + py : 0.016537 + dz2 : 0.001163 d : 0.004566 + dxz : 0.000762 + dyz : 0.000762 + dx2y2 : 0.001092 + dxy : 0.000787 + f0 : 0.000003 f : 0.000047 + f+1 : 0.000009 + f-1 : 0.000009 + f+2 : 0.000011 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000005 + + 13 C s : 3.267320 s : 3.267320 + pz : 1.025355 p : 3.076064 + px : 1.025356 + py : 1.025354 + dz2 : 0.002725 d : 0.046388 + dxz : 0.013646 + dyz : 0.013647 + dx2y2 : 0.002725 + dxy : 0.013646 + f0 : 0.000226 f : 0.002270 + f+1 : 0.000183 + f-1 : 0.000183 + f+2 : 0.000157 + f-2 : 0.001122 + f+3 : 0.000200 + f-3 : 0.000200 + g0 : 0.000018 g : 0.000305 + g+1 : 0.000012 + g-1 : 0.000012 + g+2 : 0.000001 + g-2 : 0.000090 + g+3 : 0.000079 + g-3 : 0.000079 + g+4 : 0.000013 + g-4 : 0.000001 + + 14 H s : 0.847165 s : 0.847165 + pz : 0.016537 p : 0.050671 + px : 0.016537 + py : 0.017597 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000787 + dyz : 0.000762 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000007 + f-3 : 0.000006 + + 15 H s : 0.847160 s : 0.847160 + pz : 0.017596 p : 0.050670 + px : 0.016537 + py : 0.016536 + dz2 : 0.001163 d : 0.004566 + dxz : 0.000762 + dyz : 0.000762 + dx2y2 : 0.001092 + dxy : 0.000787 + f0 : 0.000003 f : 0.000047 + f+1 : 0.000009 + f-1 : 0.000009 + f+2 : 0.000011 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000005 + + 16 H s : 0.847161 s : 0.847161 + pz : 0.016537 p : 0.050670 + px : 0.017596 + py : 0.016537 + dz2 : 0.001109 d : 0.004566 + dxz : 0.000762 + dyz : 0.000787 + dx2y2 : 0.001145 + dxy : 0.000762 + f0 : 0.000002 f : 0.000047 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000012 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000007 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 Si: 0.927085 + 1 C : 0.154510 + 2 H : -0.128761 + 3 H : -0.128761 + 4 H : -0.128760 + 5 C : 0.154510 + 6 H : -0.128760 + 7 H : -0.128760 + 8 H : -0.128761 + 9 C : 0.154510 + 10 H : -0.128760 + 11 H : -0.128760 + 12 H : -0.128760 + 13 C : 0.154510 + 14 H : -0.128760 + 15 H : -0.128760 + 16 H : -0.128760 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 Sis : 4.472846 s : 4.472846 + pz : 2.593610 p : 7.780831 + px : 2.593610 + py : 2.593610 + dz2 : 0.085979 d : 0.671169 + dxz : 0.166404 + dyz : 0.166404 + dx2y2 : 0.085979 + dxy : 0.166404 + f0 : 0.013303 f : 0.132989 + f+1 : 0.021063 + f-1 : 0.021063 + f+2 : 0.025719 + f-2 : 0.015922 + f+3 : 0.017959 + f-3 : 0.017959 + g0 : 0.000963 g : 0.015080 + g+1 : 0.001509 + g-1 : 0.001509 + g+2 : 0.001025 + g-2 : 0.002698 + g+3 : 0.002528 + g-3 : 0.002528 + g+4 : 0.000981 + g-4 : 0.001339 + + 1 C s : 2.600303 s : 2.600303 + pz : 0.993164 p : 2.979492 + px : 0.993164 + py : 0.993164 + dz2 : 0.012894 d : 0.246092 + dxz : 0.073435 + dyz : 0.073434 + dx2y2 : 0.012894 + dxy : 0.073435 + f0 : 0.003710 f : 0.019297 + f+1 : 0.002004 + f-1 : 0.002004 + f+2 : 0.000980 + f-2 : 0.005228 + f+3 : 0.002686 + f-3 : 0.002686 + g0 : 0.000057 g : 0.000307 + g+1 : 0.000028 + g-1 : 0.000028 + g+2 : 0.000007 + g-2 : 0.000041 + g+3 : 0.000039 + g-3 : 0.000039 + g+4 : 0.000043 + g-4 : 0.000026 + + 2 H s : 0.796033 s : 0.796033 + pz : 0.086072 p : 0.267375 + px : 0.090652 + py : 0.090652 + dz2 : 0.014619 d : 0.063733 + dxz : 0.010957 + dyz : 0.010957 + dx2y2 : 0.014602 + dxy : 0.012599 + f0 : 0.000091 f : 0.001619 + f+1 : 0.000267 + f-1 : 0.000267 + f+2 : 0.000336 + f-2 : 0.000221 + f+3 : 0.000218 + f-3 : 0.000218 + + 3 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.090651 + py : 0.086072 + dz2 : 0.014606 d : 0.063733 + dxz : 0.012599 + dyz : 0.010957 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000287 + f-1 : 0.000244 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000198 + f-3 : 0.000183 + + 4 H s : 0.796033 s : 0.796033 + pz : 0.090651 p : 0.267375 + px : 0.086072 + py : 0.090651 + dz2 : 0.014606 d : 0.063733 + dxz : 0.010957 + dyz : 0.012599 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000244 + f-1 : 0.000287 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000183 + f-3 : 0.000198 + + 5 C s : 2.600303 s : 2.600303 + pz : 0.993164 p : 2.979492 + px : 0.993164 + py : 0.993164 + dz2 : 0.012894 d : 0.246092 + dxz : 0.073434 + dyz : 0.073434 + dx2y2 : 0.012894 + dxy : 0.073434 + f0 : 0.003710 f : 0.019297 + f+1 : 0.002004 + f-1 : 0.002004 + f+2 : 0.000980 + f-2 : 0.005228 + f+3 : 0.002686 + f-3 : 0.002686 + g0 : 0.000057 g : 0.000307 + g+1 : 0.000028 + g-1 : 0.000028 + g+2 : 0.000007 + g-2 : 0.000041 + g+3 : 0.000039 + g-3 : 0.000039 + g+4 : 0.000043 + g-4 : 0.000026 + + 6 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.090651 + py : 0.086072 + dz2 : 0.014606 d : 0.063733 + dxz : 0.012599 + dyz : 0.010957 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000287 + f-1 : 0.000244 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000198 + f-3 : 0.000183 + + 7 H s : 0.796033 s : 0.796033 + pz : 0.086072 p : 0.267375 + px : 0.090651 + py : 0.090652 + dz2 : 0.014619 d : 0.063733 + dxz : 0.010957 + dyz : 0.010957 + dx2y2 : 0.014602 + dxy : 0.012599 + f0 : 0.000091 f : 0.001619 + f+1 : 0.000267 + f-1 : 0.000267 + f+2 : 0.000336 + f-2 : 0.000221 + f+3 : 0.000218 + f-3 : 0.000218 + + 8 H s : 0.796034 s : 0.796034 + pz : 0.090652 p : 0.267375 + px : 0.086072 + py : 0.090652 + dz2 : 0.014606 d : 0.063733 + dxz : 0.010957 + dyz : 0.012599 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000244 + f-1 : 0.000287 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000183 + f-3 : 0.000198 + + 9 C s : 2.600303 s : 2.600303 + pz : 0.993164 p : 2.979492 + px : 0.993164 + py : 0.993164 + dz2 : 0.012894 d : 0.246092 + dxz : 0.073434 + dyz : 0.073434 + dx2y2 : 0.012894 + dxy : 0.073434 + f0 : 0.003710 f : 0.019297 + f+1 : 0.002004 + f-1 : 0.002004 + f+2 : 0.000980 + f-2 : 0.005228 + f+3 : 0.002686 + f-3 : 0.002686 + g0 : 0.000057 g : 0.000307 + g+1 : 0.000028 + g-1 : 0.000028 + g+2 : 0.000007 + g-2 : 0.000041 + g+3 : 0.000039 + g-3 : 0.000039 + g+4 : 0.000043 + g-4 : 0.000026 + + 10 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.086072 + py : 0.090652 + dz2 : 0.014606 d : 0.063733 + dxz : 0.010957 + dyz : 0.012599 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000244 + f-1 : 0.000287 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000183 + f-3 : 0.000198 + + 11 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.090652 + py : 0.086072 + dz2 : 0.014606 d : 0.063733 + dxz : 0.012599 + dyz : 0.010957 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000287 + f-1 : 0.000244 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000198 + f-3 : 0.000183 + + 12 H s : 0.796033 s : 0.796033 + pz : 0.086072 p : 0.267375 + px : 0.090652 + py : 0.090652 + dz2 : 0.014619 d : 0.063733 + dxz : 0.010957 + dyz : 0.010957 + dx2y2 : 0.014602 + dxy : 0.012599 + f0 : 0.000091 f : 0.001619 + f+1 : 0.000267 + f-1 : 0.000267 + f+2 : 0.000336 + f-2 : 0.000221 + f+3 : 0.000218 + f-3 : 0.000218 + + 13 C s : 2.600303 s : 2.600303 + pz : 0.993164 p : 2.979492 + px : 0.993164 + py : 0.993164 + dz2 : 0.012894 d : 0.246092 + dxz : 0.073434 + dyz : 0.073434 + dx2y2 : 0.012894 + dxy : 0.073434 + f0 : 0.003710 f : 0.019297 + f+1 : 0.002004 + f-1 : 0.002004 + f+2 : 0.000980 + f-2 : 0.005228 + f+3 : 0.002686 + f-3 : 0.002686 + g0 : 0.000057 g : 0.000307 + g+1 : 0.000028 + g-1 : 0.000028 + g+2 : 0.000007 + g-2 : 0.000041 + g+3 : 0.000039 + g-3 : 0.000039 + g+4 : 0.000043 + g-4 : 0.000026 + + 14 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.090652 + py : 0.086072 + dz2 : 0.014606 d : 0.063733 + dxz : 0.012599 + dyz : 0.010957 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000287 + f-1 : 0.000244 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000198 + f-3 : 0.000183 + + 15 H s : 0.796033 s : 0.796033 + pz : 0.086072 p : 0.267375 + px : 0.090652 + py : 0.090652 + dz2 : 0.014619 d : 0.063733 + dxz : 0.010957 + dyz : 0.010957 + dx2y2 : 0.014602 + dxy : 0.012599 + f0 : 0.000091 f : 0.001619 + f+1 : 0.000267 + f-1 : 0.000267 + f+2 : 0.000336 + f-2 : 0.000221 + f+3 : 0.000218 + f-3 : 0.000218 + + 16 H s : 0.796033 s : 0.796033 + pz : 0.090652 p : 0.267375 + px : 0.086072 + py : 0.090652 + dz2 : 0.014606 d : 0.063733 + dxz : 0.010957 + dyz : 0.012599 + dx2y2 : 0.014614 + dxy : 0.010957 + f0 : 0.000104 f : 0.001619 + f+1 : 0.000244 + f-1 : 0.000287 + f+2 : 0.000381 + f-2 : 0.000221 + f+3 : 0.000183 + f-3 : 0.000198 + + + + ***************************** + * 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 Si 13.6012 14.0000 0.3988 4.2183 4.2183 0.0000 + 1 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 + 2 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000 + 3 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000 + 4 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 + 5 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 + 6 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 + 7 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 + 8 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000 + 9 C 6.3923 6.0000 -0.3923 3.8987 3.8987 -0.0000 + 10 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 + 11 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 + 12 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000 + 13 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 + 14 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 + 15 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 + 16 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Si, 1-C ) : 0.9669 B( 0-Si, 5-C ) : 0.9669 B( 0-Si, 9-C ) : 0.9669 +B( 0-Si, 13-C ) : 0.9669 B( 1-C , 2-H ) : 0.9756 B( 1-C , 3-H ) : 0.9756 +B( 1-C , 4-H ) : 0.9756 B( 5-C , 6-H ) : 0.9756 B( 5-C , 7-H ) : 0.9756 +B( 5-C , 8-H ) : 0.9756 B( 9-C , 10-H ) : 0.9756 B( 9-C , 11-H ) : 0.9756 +B( 9-C , 12-H ) : 0.9756 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9756 +B( 13-C , 16-H ) : 0.9756 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 25 sec + +Total time .... 25.640 sec +Sum of individual times .... 24.497 sec ( 95.5%) + +SCF preparation .... 0.530 sec ( 2.1%) +Fock matrix formation .... 19.785 sec ( 77.2%) + Startup .... 0.085 sec ( 0.4% of F) + Split-RI-J .... 15.788 sec ( 79.8% of F) + XC integration .... 4.716 sec ( 23.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.719 sec ( 15.2% of XC) + Density eval. .... 1.607 sec ( 34.1% of XC) + XC-Functional eval. .... 0.035 sec ( 0.7% of XC) + XC-Potential eval. .... 2.120 sec ( 45.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.310 sec ( 1.2%) +Total Energy calculation .... 0.121 sec ( 0.5%) +Population analysis .... 0.161 sec ( 0.6%) +Orbital Transformation .... 0.473 sec ( 1.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.845 sec ( 7.2%) +SOSCF solution .... 1.272 sec ( 5.0%) +Finished LeanSCF after 25.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 101.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 17 +Number of basis functions ... 941 +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 ( 12 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 12 nuclei) +Geometric perturbations ... NO ( 17 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0000, 0.0000, -0.0000) +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 ( 1.5 sec) + +Property integrals calculated in 3.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 101.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -448.418859821776 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 17 +Number of basis functions ... 941 +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 ... -0.000000 0.000000 -0.000000 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 51 perturbations) +Nucleus-orbit perturbations ... YES ( 33 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 33 +Total number of triplet perturbations ... 77 +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 ... 941 +Dimension of the CPSCF-problem ... 22900 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 33 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9441e-17 ( 0.9 sec 33/ 33 done) + +CP-SCF equations solved in 0.9 sec +Response densities calculated in 0.6 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 941 +Dimension of the CPSCF-problem ... 22900 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 77 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5394e-01 ( 9.9 sec 0/ 77 done) + ITERATION 1: ||err||_max = 3.8630e-02 ( 9.8 sec 0/ 77 done) + ITERATION 2: ||err||_max = 4.4968e-03 ( 9.9 sec 0/ 77 done) + ITERATION 3: ||err||_max = 3.8992e-04 ( 9.9 sec 66/ 77 done) + ITERATION 4: ||err||_max = 2.7772e-05 ( 1.5 sec 77/ 77 done) + +CP-SCF equations solved in 41.0 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1132.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 17 +Number of basis functions ... 941 +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 ... -0.000000 0.000000 -0.000000 + +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 ( 12 nuclei, 66 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 : -448.4188598217760955 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000000776 0.000000424 -0.000000370 +Nuclear contribution : -0.000000810 0.000000000 -0.000000000 + ----------------------------------------- +Total Dipole Moment : -0.000000034 0.000000424 -0.000000370 + ----------------------------------------- +Magnitude (a.u.) : 0.000000564 +Magnitude (Debye) : 0.000001433 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.101362 0.101362 0.101362 +Rotational constants in MHz : 3038.769918 3038.769880 3038.769825 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 0.000001 -0.000000 +x,y,z [Debye]: -0.000000 0.000001 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 66 + ---- + Number of nuclear pairs to calculate DSO terms: 66 + Number of nuclear pairs to calculate PSO terms: 66 + Number of nuclear pairs to calculate FC terms: 66 + Number of nuclear pairs to calculate SD terms: 66 + Number of nuclear pairs to calculate SD/FC terms: 66 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.2 sec) + +Processing PSO nuclear pairs ... done ( 0.6 sec) +Processing SD/FC nuclear pairs ... done ( 1.2 sec) + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 3 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.2889 -4.0619 3.1583 + 3.1583 0.7376 -6.2243 + -4.0619 -7.3004 0.7376 +Paramagnetic contribution to J (Hz): + 8.0732 3.7406 -2.8899 + -2.8899 0.0762 4.0621 + 3.7406 5.2115 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.8369 -0.3726 0.4408 + 0.4407 0.0938 -0.4345 + -0.3726 -0.4479 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.9539 -0.2997 -0.3021 + -0.2997 1.4773 2.6385 + -0.3021 2.6385 1.4767 + +Total spin-spin coupling tensor J (Hz): + -16.2241 -0.9935 0.4071 + 0.4095 -11.5065 0.0418 + -0.9959 0.1016 -11.5071 + + Diagonalized JT*J matrix: + + J[2,3](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[2,3](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[2,3](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[2,3](SD) -0.347 0.535 0.836 iso= 0.342 + J[2,3](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,3](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 4 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 3.1583 -6.2243 + -4.0619 -8.2889 3.1583 + -7.3004 -4.0619 0.7376 +Paramagnetic contribution to J (Hz): + 0.0762 -2.8899 4.0621 + 3.7406 8.0732 -2.8899 + 5.2115 3.7406 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 0.4407 -0.4345 + -0.3726 0.8369 0.4408 + -0.4479 -0.3726 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4773 -0.2997 2.6385 + -0.2997 -2.9539 -0.3021 + 2.6385 -0.3021 1.4767 + +Total spin-spin coupling tensor J (Hz): + -11.5064 0.4095 0.0418 + -0.9935 -16.2240 0.4071 + 0.1016 -0.9959 -11.5071 + + Diagonalized JT*J matrix: + + J[2,4](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[2,4](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[2,4](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[2,4](SD) -0.347 0.535 0.836 iso= 0.342 + J[2,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,4](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 6 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 1.8998 -0.7068 + 0.4222 -1.7555 -0.2613 + -1.4141 -1.2476 -1.9755 +Paramagnetic contribution to J (Hz): + 0.1210 -1.7462 0.6632 + -0.2718 1.7322 0.2221 + 1.3299 1.1747 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 -0.0125 0.0012 + -0.0088 0.0047 -0.0151 + -0.0007 0.0108 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1458 -0.1118 0.1199 + -0.1118 0.0567 -0.0436 + 0.1199 -0.0436 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1966 0.0292 0.0776 + 0.0298 -0.1051 -0.0979 + 0.0349 -0.1056 -0.1696 + + Diagonalized JT*J matrix: + + J[2,6](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[2,6](PSO) 1.442 0.726 1.544 iso= 1.238 + J[2,6](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[2,6](SD) 0.007 -0.013 0.002 iso= -0.001 + J[2,6](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,6](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0235 1.6391 -0.2135 + 1.6391 -1.0235 -0.2135 + 0.2135 0.2135 -2.8124 +Paramagnetic contribution to J (Hz): + 1.0655 -1.5008 0.2389 + -1.5008 1.0655 0.2389 + -0.2389 -0.2389 2.6900 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0105 -0.0101 -0.0095 + -0.0101 0.0105 -0.0095 + 0.0095 0.0095 0.0140 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0115 -0.2258 -0.0001 + -0.2258 0.0115 -0.0001 + -0.0001 -0.0001 -0.0230 + +Total spin-spin coupling tensor J (Hz): + 3.0376 -0.0976 0.0158 + -0.0976 3.0376 0.0158 + -0.0160 -0.0160 2.8422 + + Diagonalized JT*J matrix: + + J[2,7](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[2,7](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[2,7](FC) 2.974 2.974 2.974 iso= 2.974 + J[2,7](SD) 0.014 0.000 0.021 iso= 0.012 + J[2,7](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,7](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 0.4222 -0.2613 + 1.8998 -0.0200 -0.7068 + -1.2476 -1.4141 -1.9755 +Paramagnetic contribution to J (Hz): + 1.7322 -0.2718 0.2221 + -1.7462 0.1210 0.6632 + 1.1747 1.3299 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0088 -0.0151 + -0.0125 -0.0088 0.0012 + 0.0108 -0.0007 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0567 -0.1118 -0.0436 + -0.1118 -0.1458 0.1199 + -0.0436 0.1199 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1051 0.0298 -0.0979 + 0.0292 -0.1966 0.0776 + -0.1056 0.0349 -0.1696 + + Diagonalized JT*J matrix: + + J[2,8](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[2,8](PSO) 1.442 0.726 1.544 iso= 1.238 + J[2,8](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[2,8](SD) 0.007 -0.013 0.002 iso= -0.001 + J[2,8](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,8](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 0.7068 0.2613 + 1.4141 -0.0200 0.4222 + 1.2476 1.8998 -1.7555 +Paramagnetic contribution to J (Hz): + 1.8599 -0.6632 -0.2221 + -1.3299 0.1210 -0.2718 + -1.1747 -1.7462 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 -0.0012 0.0151 + 0.0008 -0.0088 -0.0088 + -0.0108 -0.0125 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 -0.1200 0.0435 + -0.1200 -0.1457 -0.1119 + 0.0435 -0.1119 0.0566 + +Total spin-spin coupling tensor J (Hz): + -0.1697 -0.0777 0.0978 + -0.0350 -0.1965 0.0297 + 0.1055 0.0291 -0.1051 + + Diagonalized JT*J matrix: + + J[2,10](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[2,10](PSO) 1.117 1.190 1.406 iso= 1.238 + J[2,10](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[2,10](SD) 0.005 -0.012 0.002 iso= -0.001 + J[2,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,10](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1531 -1.5342 -0.7064 + 0.7064 1.2020 -0.5090 + 1.5342 2.7035 1.2020 +Paramagnetic contribution to J (Hz): + -0.0763 1.4966 0.7014 + -0.7014 -1.1082 0.8023 + -1.4966 -2.3648 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0051 0.0129 -0.0001 + 0.0001 0.0196 0.0160 + -0.0129 -0.0156 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1038 -0.0537 0.0537 + -0.0537 0.0519 0.1664 + 0.0537 0.1664 0.0518 + +Total spin-spin coupling tensor J (Hz): + -0.2902 -0.0783 0.0486 + -0.0486 0.2031 0.4757 + 0.0783 0.4896 0.2030 + + Diagonalized JT*J matrix: + + J[2,11](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[2,11](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[2,11](FC) 0.038 0.038 0.038 iso= 0.038 + J[2,11](SD) 0.003 0.021 0.020 iso= 0.015 + J[2,11](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,11](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6995 -1.5622 -0.4307 + 1.5622 2.0538 0.0168 + 0.4307 0.0168 -1.4826 +Paramagnetic contribution to J (Hz): + 1.5129 1.5526 0.4186 + -1.5526 -1.8008 0.1262 + -0.4186 0.1262 1.3680 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + -0.0176 -0.0029 0.0068 + 0.0029 0.0106 0.0016 + -0.0068 0.0016 0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0095 0.0001 -0.0001 + 0.0001 0.0843 -0.1655 + -0.0001 -0.1655 -0.0939 + +Total spin-spin coupling tensor J (Hz): + -0.2036 -0.0124 -0.0053 + 0.0125 0.3391 -0.0210 + 0.0052 -0.0210 -0.2083 + + Diagonalized JT*J matrix: + + J[2,12](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[2,12](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[2,12](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[2,12](SD) -0.017 0.009 0.010 iso= 0.001 + J[2,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[2,12](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 1.4141 0.4222 + 0.7068 -1.9755 0.2613 + 1.8998 1.2476 -1.7555 +Paramagnetic contribution to J (Hz): + 0.1210 -1.3299 -0.2718 + -0.6632 1.8599 -0.2221 + -1.7462 -1.1747 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0008 -0.0088 + -0.0012 -0.0001 0.0151 + -0.0125 -0.0108 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1457 -0.1200 -0.1119 + -0.1200 0.0891 0.0435 + -0.1119 0.0435 0.0566 + +Total spin-spin coupling tensor J (Hz): + -0.1965 -0.0350 0.0297 + -0.0777 -0.1697 0.0978 + 0.0291 0.1055 -0.1051 + + Diagonalized JT*J matrix: + + J[2,14](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[2,14](PSO) 1.117 1.190 1.406 iso= 1.238 + J[2,14](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[2,14](SD) 0.005 -0.012 0.002 iso= -0.001 + J[2,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,14](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0538 1.5622 0.0168 + -1.5622 -1.6995 -0.4307 + 0.0168 0.4307 -1.4826 +Paramagnetic contribution to J (Hz): + -1.8008 -1.5526 0.1262 + 1.5526 1.5129 0.4186 + 0.1262 -0.4186 1.3680 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0106 0.0029 0.0016 + -0.0029 -0.0176 0.0068 + 0.0016 -0.0068 0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0843 0.0001 -0.1655 + 0.0001 0.0095 -0.0001 + -0.1655 -0.0001 -0.0939 + +Total spin-spin coupling tensor J (Hz): + 0.3391 0.0125 -0.0210 + -0.0124 -0.2036 -0.0053 + -0.0210 0.0052 -0.2083 + + Diagonalized JT*J matrix: + + J[2,15](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[2,15](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[2,15](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[2,15](SD) -0.017 0.009 0.010 iso= 0.001 + J[2,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[2,15](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 2 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 0.7064 -0.5090 + -1.5342 -0.1531 -0.7064 + 2.7035 1.5342 1.2020 +Paramagnetic contribution to J (Hz): + -1.1082 -0.7014 0.8023 + 1.4966 -0.0763 0.7014 + -2.3648 -1.4966 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 0.0001 0.0160 + 0.0129 0.0051 -0.0001 + -0.0156 -0.0129 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0519 -0.0537 0.1664 + -0.0537 -0.1038 0.0537 + 0.1664 0.0537 0.0518 + +Total spin-spin coupling tensor J (Hz): + 0.2031 -0.0486 0.4757 + -0.0783 -0.2902 0.0486 + 0.4896 0.0783 0.2030 + + Diagonalized JT*J matrix: + + J[2,16](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[2,16](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[2,16](FC) 0.038 0.038 0.038 iso= 0.038 + J[2,16](SD) 0.003 0.021 0.020 iso= 0.015 + J[2,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[2,16](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 4 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 -6.2243 3.1583 + -7.3004 0.7376 -4.0619 + -4.0619 3.1583 -8.2889 +Paramagnetic contribution to J (Hz): + 0.0762 4.0621 -2.8899 + 5.2115 0.0762 3.7406 + 3.7406 -2.8899 8.0732 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 -0.4345 0.4407 + -0.4479 0.0938 -0.3726 + -0.3726 0.4408 0.8369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4773 2.6385 -0.2997 + 2.6385 1.4767 -0.3021 + -0.2997 -0.3021 -2.9539 + +Total spin-spin coupling tensor J (Hz): + -11.5064 0.0418 0.4095 + 0.1016 -11.5071 -0.9959 + -0.9935 0.4071 -16.2240 + + Diagonalized JT*J matrix: + + J[3,4](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[3,4](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[3,4](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[3,4](SD) -0.347 0.535 0.836 iso= 0.342 + J[3,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,4](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 6 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0538 0.0168 1.5622 + 0.0168 -1.4826 0.4307 + -1.5622 -0.4307 -1.6995 +Paramagnetic contribution to J (Hz): + -1.8008 0.1262 -1.5526 + 0.1262 1.3680 -0.4186 + 1.5526 0.4186 1.5129 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0106 0.0016 0.0029 + 0.0016 0.0091 -0.0068 + -0.0029 0.0068 -0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0843 -0.1655 0.0001 + -0.1655 -0.0939 -0.0001 + 0.0001 -0.0001 0.0095 + +Total spin-spin coupling tensor J (Hz): + 0.3391 -0.0210 0.0125 + -0.0210 -0.2083 0.0052 + -0.0124 -0.0053 -0.2036 + + Diagonalized JT*J matrix: + + J[3,6](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[3,6](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[3,6](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[3,6](SD) -0.017 0.009 0.010 iso= 0.001 + J[3,6](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[3,6](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 0.4222 1.4141 + 1.8998 -1.7555 1.2476 + 0.7068 0.2613 -1.9755 +Paramagnetic contribution to J (Hz): + 0.1210 -0.2718 -1.3299 + -1.7462 1.7322 -1.1747 + -0.6632 -0.2221 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 -0.0088 0.0008 + -0.0125 0.0047 -0.0108 + -0.0012 0.0151 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1457 -0.1119 -0.1200 + -0.1119 0.0566 0.0435 + -0.1200 0.0435 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1965 0.0297 -0.0350 + 0.0291 -0.1051 0.1055 + -0.0777 0.0978 -0.1697 + + Diagonalized JT*J matrix: + + J[3,7](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[3,7](PSO) 1.117 1.190 1.406 iso= 1.238 + J[3,7](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[3,7](SD) 0.005 -0.012 0.002 iso= -0.001 + J[3,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,7](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 -0.5090 0.7064 + 2.7035 1.2020 1.5342 + -1.5342 -0.7064 -0.1531 +Paramagnetic contribution to J (Hz): + -1.1082 0.8023 -0.7014 + -2.3648 -1.1082 -1.4966 + 1.4966 0.7014 -0.0763 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 0.0160 0.0001 + -0.0156 0.0196 -0.0129 + 0.0129 -0.0001 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0519 0.1664 -0.0537 + 0.1664 0.0518 0.0537 + -0.0537 0.0537 -0.1038 + +Total spin-spin coupling tensor J (Hz): + 0.2031 0.4757 -0.0486 + 0.4896 0.2030 0.0783 + -0.0783 0.0486 -0.2902 + + Diagonalized JT*J matrix: + + J[3,8](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[3,8](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[3,8](FC) 0.038 0.038 0.038 iso= 0.038 + J[3,8](SD) 0.003 0.021 0.020 iso= 0.015 + J[3,8](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,8](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 0.2613 0.7068 + 1.2476 -1.7555 1.8998 + 1.4141 0.4222 -0.0200 +Paramagnetic contribution to J (Hz): + 1.8599 -0.2221 -0.6632 + -1.1747 1.7322 -1.7462 + -1.3299 -0.2718 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 0.0151 -0.0012 + -0.0108 0.0047 -0.0125 + 0.0008 -0.0088 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 0.0435 -0.1200 + 0.0435 0.0566 -0.1119 + -0.1200 -0.1119 -0.1457 + +Total spin-spin coupling tensor J (Hz): + -0.1697 0.0978 -0.0777 + 0.1055 -0.1051 0.0291 + -0.0350 0.0297 -0.1965 + + Diagonalized JT*J matrix: + + J[3,10](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[3,10](PSO) 1.117 1.190 1.406 iso= 1.238 + J[3,10](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[3,10](SD) 0.005 -0.012 0.002 iso= -0.001 + J[3,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,10](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6995 -0.4307 -1.5622 + 0.4307 -1.4826 0.0168 + 1.5622 0.0168 2.0538 +Paramagnetic contribution to J (Hz): + 1.5129 0.4186 1.5526 + -0.4186 1.3680 0.1262 + -1.5526 0.1262 -1.8008 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + -0.0176 0.0068 -0.0029 + -0.0068 0.0091 0.0016 + 0.0029 0.0016 0.0106 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0095 -0.0001 0.0001 + -0.0001 -0.0939 -0.1655 + 0.0001 -0.1655 0.0843 + +Total spin-spin coupling tensor J (Hz): + -0.2036 -0.0053 -0.0124 + 0.0052 -0.2083 -0.0210 + 0.0125 -0.0210 0.3391 + + Diagonalized JT*J matrix: + + J[3,11](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[3,11](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[3,11](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[3,11](SD) -0.017 0.009 0.010 iso= 0.001 + J[3,11](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[3,11](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1531 -0.7064 -1.5342 + 1.5342 1.2020 2.7035 + 0.7064 -0.5090 1.2020 +Paramagnetic contribution to J (Hz): + -0.0763 0.7014 1.4966 + -1.4966 -1.1082 -2.3648 + -0.7014 0.8023 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0051 -0.0001 0.0129 + -0.0129 0.0196 -0.0156 + 0.0001 0.0160 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1038 0.0537 -0.0537 + 0.0537 0.0518 0.1664 + -0.0537 0.1664 0.0519 + +Total spin-spin coupling tensor J (Hz): + -0.2902 0.0486 -0.0783 + 0.0783 0.2030 0.4896 + -0.0486 0.4757 0.2031 + + Diagonalized JT*J matrix: + + J[3,12](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[3,12](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[3,12](FC) 0.038 0.038 0.038 iso= 0.038 + J[3,12](SD) 0.003 0.021 0.020 iso= 0.015 + J[3,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,12](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0235 -0.2135 1.6391 + 0.2135 -2.8124 0.2135 + 1.6391 -0.2135 -1.0235 +Paramagnetic contribution to J (Hz): + 1.0655 0.2389 -1.5008 + -0.2389 2.6900 -0.2389 + -1.5008 0.2389 1.0655 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0105 -0.0095 -0.0101 + 0.0095 0.0140 0.0095 + -0.0101 -0.0095 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0115 -0.0001 -0.2258 + -0.0001 -0.0230 -0.0001 + -0.2258 -0.0001 0.0115 + +Total spin-spin coupling tensor J (Hz): + 3.0376 0.0158 -0.0976 + -0.0160 2.8422 -0.0160 + -0.0976 0.0158 3.0376 + + Diagonalized JT*J matrix: + + J[3,14](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[3,14](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[3,14](FC) 2.974 2.974 2.974 iso= 2.974 + J[3,14](SD) 0.014 0.000 0.021 iso= 0.012 + J[3,14](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,14](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 -0.7068 1.8998 + -1.4141 -1.9755 -1.2476 + 0.4222 -0.2613 -1.7555 +Paramagnetic contribution to J (Hz): + 0.1210 0.6632 -1.7462 + 1.3299 1.8599 1.1747 + -0.2718 0.2221 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0012 -0.0125 + -0.0007 -0.0001 0.0108 + -0.0088 -0.0151 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1458 0.1199 -0.1118 + 0.1199 0.0891 -0.0436 + -0.1118 -0.0436 0.0567 + +Total spin-spin coupling tensor J (Hz): + -0.1966 0.0776 0.0292 + 0.0349 -0.1696 -0.1056 + 0.0298 -0.0979 -0.1051 + + Diagonalized JT*J matrix: + + J[3,15](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[3,15](PSO) 1.442 0.726 1.544 iso= 1.238 + J[3,15](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[3,15](SD) 0.007 -0.013 0.002 iso= -0.001 + J[3,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,15](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 3 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 -0.2613 0.4222 + -1.2476 -1.9755 -1.4141 + 1.8998 -0.7068 -0.0200 +Paramagnetic contribution to J (Hz): + 1.7322 0.2221 -0.2718 + 1.1747 1.8599 1.3299 + -1.7462 0.6632 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0151 -0.0088 + 0.0108 -0.0001 -0.0007 + -0.0125 0.0012 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0567 -0.0436 -0.1118 + -0.0436 0.0891 0.1199 + -0.1118 0.1199 -0.1458 + +Total spin-spin coupling tensor J (Hz): + -0.1051 -0.0979 0.0298 + -0.1056 -0.1696 0.0349 + 0.0292 0.0776 -0.1966 + + Diagonalized JT*J matrix: + + J[3,16](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[3,16](PSO) 1.442 0.726 1.544 iso= 1.238 + J[3,16](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[3,16](SD) 0.007 -0.013 0.002 iso= -0.001 + J[3,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[3,16](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 6 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 2.7035 1.5342 + -0.5090 1.2020 0.7064 + -0.7064 -1.5342 -0.1531 +Paramagnetic contribution to J (Hz): + -1.1082 -2.3648 -1.4966 + 0.8023 -1.1082 -0.7014 + 0.7014 1.4966 -0.0763 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 -0.0156 -0.0129 + 0.0160 0.0196 0.0001 + -0.0001 0.0129 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0518 0.1664 0.0537 + 0.1664 0.0519 -0.0537 + 0.0537 -0.0537 -0.1038 + +Total spin-spin coupling tensor J (Hz): + 0.2030 0.4896 0.0783 + 0.4757 0.2031 -0.0486 + 0.0486 -0.0783 -0.2902 + + Diagonalized JT*J matrix: + + J[4,6](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[4,6](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[4,6](FC) 0.038 0.038 0.038 iso= 0.038 + J[4,6](SD) 0.003 0.021 0.020 iso= 0.015 + J[4,6](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,6](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 1.8998 1.2476 + 0.4222 -0.0200 1.4141 + 0.2613 0.7068 -1.9755 +Paramagnetic contribution to J (Hz): + 1.7322 -1.7462 -1.1747 + -0.2718 0.1210 -1.3299 + -0.2221 -0.6632 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0125 -0.0108 + -0.0088 -0.0088 0.0008 + 0.0151 -0.0012 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0566 -0.1119 0.0435 + -0.1119 -0.1457 -0.1200 + 0.0435 -0.1200 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1051 0.0291 0.1055 + 0.0297 -0.1965 -0.0350 + 0.0978 -0.0777 -0.1697 + + Diagonalized JT*J matrix: + + J[4,7](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[4,7](PSO) 1.117 1.190 1.406 iso= 1.238 + J[4,7](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[4,7](SD) 0.005 -0.012 0.002 iso= -0.001 + J[4,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,7](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4826 0.0168 0.4307 + 0.0168 2.0538 1.5622 + -0.4307 -1.5622 -1.6995 +Paramagnetic contribution to J (Hz): + 1.3680 0.1262 -0.4186 + 0.1262 -1.8008 -1.5526 + 0.4186 1.5526 1.5129 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0091 0.0016 -0.0068 + 0.0016 0.0106 0.0029 + 0.0068 -0.0029 -0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0939 -0.1655 -0.0001 + -0.1655 0.0843 0.0001 + -0.0001 0.0001 0.0095 + +Total spin-spin coupling tensor J (Hz): + -0.2083 -0.0210 0.0052 + -0.0210 0.3391 0.0125 + -0.0053 -0.0124 -0.2036 + + Diagonalized JT*J matrix: + + J[4,8](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[4,8](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[4,8](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[4,8](SD) -0.017 0.009 0.010 iso= 0.001 + J[4,8](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[4,8](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8124 0.2135 0.2135 + -0.2135 -1.0235 1.6391 + -0.2135 1.6391 -1.0235 +Paramagnetic contribution to J (Hz): + 2.6900 -0.2389 -0.2389 + 0.2389 1.0655 -1.5008 + 0.2389 -1.5008 1.0655 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0140 0.0095 0.0095 + -0.0095 0.0105 -0.0101 + -0.0095 -0.0101 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0230 -0.0001 -0.0001 + -0.0001 0.0115 -0.2258 + -0.0001 -0.2258 0.0115 + +Total spin-spin coupling tensor J (Hz): + 2.8422 -0.0160 -0.0160 + 0.0158 3.0376 -0.0976 + 0.0158 -0.0976 3.0376 + + Diagonalized JT*J matrix: + + J[4,10](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[4,10](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[4,10](FC) 2.974 2.974 2.974 iso= 2.974 + J[4,10](SD) 0.014 0.000 0.021 iso= 0.012 + J[4,10](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,10](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 -1.2476 -1.4141 + -0.2613 -1.7555 0.4222 + -0.7068 1.8998 -0.0200 +Paramagnetic contribution to J (Hz): + 1.8599 1.1747 1.3299 + 0.2221 1.7322 -0.2718 + 0.6632 -1.7462 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 0.0108 -0.0007 + -0.0151 0.0047 -0.0088 + 0.0012 -0.0125 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 -0.0436 0.1199 + -0.0436 0.0567 -0.1118 + 0.1199 -0.1118 -0.1458 + +Total spin-spin coupling tensor J (Hz): + -0.1696 -0.1056 0.0349 + -0.0979 -0.1051 0.0298 + 0.0776 0.0292 -0.1966 + + Diagonalized JT*J matrix: + + J[4,11](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[4,11](PSO) 1.442 0.726 1.544 iso= 1.238 + J[4,11](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[4,11](SD) 0.007 -0.013 0.002 iso= -0.001 + J[4,11](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,11](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 -1.4141 -1.2476 + -0.7068 -0.0200 1.8998 + -0.2613 0.4222 -1.7555 +Paramagnetic contribution to J (Hz): + 1.8599 1.3299 1.1747 + 0.6632 0.1210 -1.7462 + 0.2221 -0.2718 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 -0.0007 0.0108 + 0.0012 -0.0088 -0.0125 + -0.0151 -0.0088 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 0.1199 -0.0436 + 0.1199 -0.1458 -0.1118 + -0.0436 -0.1118 0.0567 + +Total spin-spin coupling tensor J (Hz): + -0.1696 0.0349 -0.1056 + 0.0776 -0.1966 0.0292 + -0.0979 0.0298 -0.1051 + + Diagonalized JT*J matrix: + + J[4,12](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[4,12](PSO) 1.442 0.726 1.544 iso= 1.238 + J[4,12](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[4,12](SD) 0.007 -0.013 0.002 iso= -0.001 + J[4,12](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,12](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 1.2476 1.8998 + 0.2613 -1.9755 0.7068 + 0.4222 1.4141 -0.0200 +Paramagnetic contribution to J (Hz): + 1.7322 -1.1747 -1.7462 + -0.2221 1.8599 -0.6632 + -0.2718 -1.3299 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0108 -0.0125 + 0.0151 -0.0001 -0.0012 + -0.0088 0.0008 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0566 0.0435 -0.1119 + 0.0435 0.0891 -0.1200 + -0.1119 -0.1200 -0.1457 + +Total spin-spin coupling tensor J (Hz): + -0.1051 0.1055 0.0291 + 0.0978 -0.1697 -0.0777 + 0.0297 -0.0350 -0.1965 + + Diagonalized JT*J matrix: + + J[4,14](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[4,14](PSO) 1.117 1.190 1.406 iso= 1.238 + J[4,14](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[4,14](SD) 0.005 -0.012 0.002 iso= -0.001 + J[4,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,14](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 1.5342 2.7035 + -0.7064 -0.1531 -1.5342 + -0.5090 0.7064 1.2020 +Paramagnetic contribution to J (Hz): + -1.1082 -1.4966 -2.3648 + 0.7014 -0.0763 1.4966 + 0.8023 -0.7014 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 -0.0129 -0.0156 + -0.0001 0.0051 0.0129 + 0.0160 0.0001 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0518 0.0537 0.1664 + 0.0537 -0.1038 -0.0537 + 0.1664 -0.0537 0.0519 + +Total spin-spin coupling tensor J (Hz): + 0.2030 0.0783 0.4896 + 0.0486 -0.2902 -0.0783 + 0.4757 -0.0486 0.2031 + + Diagonalized JT*J matrix: + + J[4,15](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[4,15](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[4,15](FC) 0.038 0.038 0.038 iso= 0.038 + J[4,15](SD) 0.003 0.021 0.020 iso= 0.015 + J[4,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,15](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4826 0.4307 0.0168 + -0.4307 -1.6995 -1.5622 + 0.0168 1.5622 2.0538 +Paramagnetic contribution to J (Hz): + 1.3680 -0.4186 0.1262 + 0.4186 1.5129 1.5526 + 0.1262 -1.5526 -1.8008 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0091 -0.0068 0.0016 + 0.0068 -0.0176 -0.0029 + 0.0016 0.0029 0.0106 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0939 -0.0001 -0.1655 + -0.0001 0.0095 0.0001 + -0.1655 0.0001 0.0843 + +Total spin-spin coupling tensor J (Hz): + -0.2083 0.0052 -0.0210 + -0.0053 -0.2036 -0.0124 + -0.0210 0.0125 0.3391 + + Diagonalized JT*J matrix: + + J[4,16](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[4,16](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[4,16](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[4,16](SD) -0.017 0.009 0.010 iso= 0.001 + J[4,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[4,16](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.2889 3.1583 4.0619 + -4.0619 0.7376 7.3004 + -3.1583 6.2243 0.7376 +Paramagnetic contribution to J (Hz): + 8.0732 -2.8899 -3.7406 + 3.7406 0.0762 -5.2115 + 2.8899 -4.0621 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.8369 0.4407 0.3726 + -0.3726 0.0938 0.4479 + -0.4408 0.4345 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.9539 -0.2997 0.3021 + -0.2997 1.4773 -2.6385 + 0.3021 -2.6385 1.4767 + +Total spin-spin coupling tensor J (Hz): + -16.2241 0.4095 0.9959 + -0.9935 -11.5065 -0.1016 + -0.4071 -0.0418 -11.5071 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -5.933 7.479 -8.360 iso= -2.271 + J[6,7](PSO) 4.635 -4.544 8.134 iso= 2.742 + J[6,7](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[6,7](SD) -0.347 0.535 0.836 iso= 0.342 + J[6,7](SD/FC) 4.136 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 -6.2243 -3.1583 + -7.3004 0.7376 4.0619 + 4.0619 -3.1583 -8.2889 +Paramagnetic contribution to J (Hz): + 0.0762 4.0621 2.8899 + 5.2115 0.0762 -3.7406 + -3.7406 2.8899 8.0732 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 -0.4345 -0.4408 + -0.4479 0.0938 0.3726 + 0.3726 -0.4407 0.8369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4767 2.6385 0.3021 + 2.6385 1.4773 0.2997 + 0.3021 0.2997 -2.9539 + +Total spin-spin coupling tensor J (Hz): + -11.5071 0.0418 -0.4071 + 0.1016 -11.5065 0.9935 + 0.9959 -0.4095 -16.2241 + + Diagonalized JT*J matrix: + + J[6,8](DSO) -5.933 7.479 -8.360 iso= -2.271 + J[6,8](PSO) 4.635 -4.544 8.134 iso= 2.742 + J[6,8](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[6,8](SD) -0.347 0.535 0.836 iso= 0.342 + J[6,8](SD/FC) 4.136 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 -0.2613 -0.4222 + -1.2476 -1.9755 1.4141 + -1.8998 0.7068 -0.0200 +Paramagnetic contribution to J (Hz): + 1.7322 0.2221 0.2718 + 1.1747 1.8599 -1.3299 + 1.7462 -0.6632 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0151 0.0088 + 0.0108 -0.0001 0.0008 + 0.0125 -0.0012 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0566 -0.0435 0.1119 + -0.0435 0.0891 -0.1200 + 0.1119 -0.1200 -0.1457 + +Total spin-spin coupling tensor J (Hz): + -0.1051 -0.0978 -0.0297 + -0.1055 -0.1697 -0.0350 + -0.0291 -0.0777 -0.1965 + + Diagonalized JT*J matrix: + + J[6,10](DSO) -1.488 -0.622 -1.642 iso= -1.250 + J[6,10](PSO) 1.445 0.725 1.544 iso= 1.238 + J[6,10](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[6,10](SD) 0.007 -0.013 0.002 iso= -0.001 + J[6,10](SD/FC) 0.149 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,10](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0235 -0.2135 -1.6391 + 0.2135 -2.8124 -0.2135 + -1.6391 0.2135 -1.0235 +Paramagnetic contribution to J (Hz): + 1.0655 0.2389 1.5008 + -0.2389 2.6900 0.2389 + 1.5008 -0.2389 1.0655 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0105 -0.0095 0.0101 + 0.0095 0.0140 -0.0095 + 0.0101 0.0095 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0115 0.0001 0.2258 + 0.0001 -0.0230 -0.0001 + 0.2258 -0.0001 0.0115 + +Total spin-spin coupling tensor J (Hz): + 3.0376 0.0160 0.0976 + -0.0158 2.8422 0.0158 + 0.0976 -0.0160 3.0376 + + Diagonalized JT*J matrix: + + J[6,11](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[6,11](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[6,11](FC) 2.974 2.974 2.974 iso= 2.974 + J[6,11](SD) 0.014 0.000 0.021 iso= 0.012 + J[6,11](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,11](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 -0.7068 -1.8998 + -1.4141 -1.9755 1.2476 + -0.4222 0.2613 -1.7555 +Paramagnetic contribution to J (Hz): + 0.1210 0.6632 1.7462 + 1.3299 1.8599 -1.1747 + 0.2718 -0.2221 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0012 0.0125 + -0.0008 -0.0001 -0.0108 + 0.0088 0.0151 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1457 0.1200 0.1119 + 0.1200 0.0891 0.0435 + 0.1119 0.0435 0.0566 + +Total spin-spin coupling tensor J (Hz): + -0.1965 0.0777 -0.0291 + 0.0350 -0.1697 0.1055 + -0.0297 0.0978 -0.1051 + + Diagonalized JT*J matrix: + + J[6,12](DSO) -1.488 -0.622 -1.642 iso= -1.250 + J[6,12](PSO) 1.445 0.725 1.544 iso= 1.238 + J[6,12](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[6,12](SD) 0.007 -0.013 0.002 iso= -0.001 + J[6,12](SD/FC) 0.149 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,12](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6995 -0.4307 1.5622 + 0.4307 -1.4826 -0.0168 + -1.5622 -0.0168 2.0538 +Paramagnetic contribution to J (Hz): + 1.5129 0.4186 -1.5526 + -0.4186 1.3680 -0.1262 + 1.5526 -0.1262 -1.8008 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + -0.0176 0.0068 0.0029 + -0.0068 0.0091 -0.0016 + -0.0029 -0.0016 0.0106 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0095 0.0001 0.0001 + 0.0001 -0.0939 0.1655 + 0.0001 0.1655 0.0843 + +Total spin-spin coupling tensor J (Hz): + -0.2036 -0.0052 0.0125 + 0.0053 -0.2083 0.0210 + -0.0124 0.0210 0.3391 + + Diagonalized JT*J matrix: + + J[6,14](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[6,14](PSO) 1.487 1.373 -1.780 iso= 0.360 + J[6,14](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[6,14](SD) -0.017 0.009 0.010 iso= 0.001 + J[6,14](SD/FC) 0.011 -0.107 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,14](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1531 -0.7064 1.5342 + 1.5342 1.2020 -2.7035 + -0.7064 0.5090 1.2020 +Paramagnetic contribution to J (Hz): + -0.0763 0.7014 -1.4966 + -1.4966 -1.1082 2.3648 + 0.7014 -0.8023 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0051 -0.0001 -0.0129 + -0.0129 0.0196 0.0156 + -0.0001 -0.0160 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1038 0.0537 0.0537 + 0.0537 0.0519 -0.1664 + 0.0537 -0.1664 0.0518 + +Total spin-spin coupling tensor J (Hz): + -0.2902 0.0486 0.0783 + 0.0783 0.2031 -0.4896 + 0.0486 -0.4757 0.2030 + + Diagonalized JT*J matrix: + + J[6,15](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[6,15](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[6,15](FC) 0.038 0.038 0.038 iso= 0.038 + J[6,15](SD) 0.003 0.021 0.020 iso= 0.015 + J[6,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,15](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 0.2613 -0.7068 + 1.2476 -1.7555 -1.8998 + -1.4141 -0.4222 -0.0200 +Paramagnetic contribution to J (Hz): + 1.8599 -0.2221 0.6632 + -1.1747 1.7322 1.7462 + 1.3299 0.2718 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 0.0151 0.0012 + -0.0108 0.0047 0.0125 + -0.0007 0.0088 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 0.0436 0.1199 + 0.0436 0.0567 0.1118 + 0.1199 0.1118 -0.1458 + +Total spin-spin coupling tensor J (Hz): + -0.1696 0.0979 0.0776 + 0.1056 -0.1051 -0.0292 + 0.0349 -0.0298 -0.1966 + + Diagonalized JT*J matrix: + + J[6,16](DSO) -1.116 -1.142 -1.493 iso= -1.250 + J[6,16](PSO) 1.114 1.192 1.407 iso= 1.238 + J[6,16](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[6,16](SD) 0.005 -0.012 0.002 iso= -0.001 + J[6,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,16](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 3.1583 6.2243 + -4.0619 -8.2889 -3.1583 + 7.3004 4.0619 0.7376 +Paramagnetic contribution to J (Hz): + 0.0762 -2.8899 -4.0621 + 3.7406 8.0732 2.8899 + -5.2115 -3.7406 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 0.4407 0.4345 + -0.3726 0.8369 -0.4408 + 0.4479 0.3726 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4773 -0.2997 -2.6385 + -0.2997 -2.9539 0.3021 + -2.6385 0.3021 1.4767 + +Total spin-spin coupling tensor J (Hz): + -11.5065 0.4095 -0.0418 + -0.9935 -16.2241 -0.4071 + -0.1016 0.9959 -11.5071 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[7,8](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[7,8](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[7,8](SD) -0.347 0.535 0.836 iso= 0.342 + J[7,8](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,8](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 0.7064 0.5090 + -1.5342 -0.1531 0.7064 + -2.7035 -1.5342 1.2020 +Paramagnetic contribution to J (Hz): + -1.1082 -0.7014 -0.8023 + 1.4966 -0.0763 -0.7014 + 2.3648 1.4966 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 0.0001 -0.0160 + 0.0129 0.0051 0.0001 + 0.0156 0.0129 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0519 -0.0537 -0.1664 + -0.0537 -0.1038 -0.0537 + -0.1664 -0.0537 0.0518 + +Total spin-spin coupling tensor J (Hz): + 0.2031 -0.0486 -0.4757 + -0.0783 -0.2902 -0.0486 + -0.4896 -0.0783 0.2030 + + Diagonalized JT*J matrix: + + J[7,10](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[7,10](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[7,10](FC) 0.038 0.038 0.038 iso= 0.038 + J[7,10](SD) 0.003 0.021 0.020 iso= 0.015 + J[7,10](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,10](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 1.4141 -0.4222 + 0.7068 -1.9755 -0.2613 + -1.8998 -1.2476 -1.7555 +Paramagnetic contribution to J (Hz): + 0.1210 -1.3299 0.2718 + -0.6632 1.8599 0.2221 + 1.7462 1.1747 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0008 0.0088 + -0.0012 -0.0001 -0.0151 + 0.0125 0.0108 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1457 -0.1200 0.1119 + -0.1200 0.0891 -0.0435 + 0.1119 -0.0435 0.0566 + +Total spin-spin coupling tensor J (Hz): + -0.1965 -0.0350 -0.0297 + -0.0777 -0.1697 -0.0978 + -0.0291 -0.1055 -0.1051 + + Diagonalized JT*J matrix: + + J[7,11](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[7,11](PSO) 1.117 1.190 1.406 iso= 1.238 + J[7,11](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[7,11](SD) 0.005 -0.012 0.002 iso= -0.001 + J[7,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,11](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0538 1.5622 -0.0168 + -1.5622 -1.6995 0.4307 + -0.0168 -0.4307 -1.4826 +Paramagnetic contribution to J (Hz): + -1.8008 -1.5526 -0.1262 + 1.5526 1.5129 -0.4186 + -0.1262 0.4186 1.3680 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0106 0.0029 -0.0016 + -0.0029 -0.0176 -0.0068 + -0.0016 0.0068 0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0843 0.0001 0.1655 + 0.0001 0.0095 0.0001 + 0.1655 0.0001 -0.0939 + +Total spin-spin coupling tensor J (Hz): + 0.3391 0.0125 0.0210 + -0.0124 -0.2036 0.0053 + 0.0210 -0.0052 -0.2083 + + Diagonalized JT*J matrix: + + J[7,12](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[7,12](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[7,12](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[7,12](SD) -0.017 0.009 0.010 iso= 0.001 + J[7,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,12](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1531 -1.5342 0.7064 + 0.7064 1.2020 0.5090 + -1.5342 -2.7035 1.2020 +Paramagnetic contribution to J (Hz): + -0.0763 1.4966 -0.7014 + -0.7014 -1.1082 -0.8023 + 1.4966 2.3648 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0051 0.0129 0.0001 + 0.0001 0.0196 -0.0160 + 0.0129 0.0156 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1038 -0.0537 -0.0537 + -0.0537 0.0519 -0.1664 + -0.0537 -0.1664 0.0518 + +Total spin-spin coupling tensor J (Hz): + -0.2902 -0.0783 -0.0486 + -0.0486 0.2031 -0.4757 + -0.0783 -0.4896 0.2030 + + Diagonalized JT*J matrix: + + J[7,14](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[7,14](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[7,14](FC) 0.038 0.038 0.038 iso= 0.038 + J[7,14](SD) 0.003 0.021 0.020 iso= 0.015 + J[7,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,14](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6995 -1.5622 0.4307 + 1.5622 2.0538 -0.0168 + -0.4307 -0.0168 -1.4826 +Paramagnetic contribution to J (Hz): + 1.5129 1.5526 -0.4186 + -1.5526 -1.8008 -0.1262 + 0.4186 -0.1262 1.3680 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + -0.0176 -0.0029 -0.0068 + 0.0029 0.0106 -0.0016 + 0.0068 -0.0016 0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0095 0.0001 0.0001 + 0.0001 0.0843 0.1655 + 0.0001 0.1655 -0.0939 + +Total spin-spin coupling tensor J (Hz): + -0.2036 -0.0124 0.0053 + 0.0125 0.3391 0.0210 + -0.0052 0.0210 -0.2083 + + Diagonalized JT*J matrix: + + J[7,15](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[7,15](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[7,15](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[7,15](SD) -0.017 0.009 0.010 iso= 0.001 + J[7,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,15](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 0.7068 -0.2613 + 1.4141 -0.0200 -0.4222 + -1.2476 -1.8998 -1.7555 +Paramagnetic contribution to J (Hz): + 1.8599 -0.6632 0.2221 + -1.3299 0.1210 0.2718 + 1.1747 1.7462 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 -0.0012 -0.0151 + 0.0008 -0.0088 0.0088 + 0.0108 0.0125 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 -0.1200 -0.0435 + -0.1200 -0.1457 0.1119 + -0.0435 0.1119 0.0566 + +Total spin-spin coupling tensor J (Hz): + -0.1697 -0.0777 -0.0978 + -0.0350 -0.1965 -0.0297 + -0.1055 -0.0291 -0.1051 + + Diagonalized JT*J matrix: + + J[7,16](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[7,16](PSO) 1.117 1.190 1.406 iso= 1.238 + J[7,16](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[7,16](SD) 0.005 -0.012 0.002 iso= -0.001 + J[7,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,16](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4826 0.4307 -0.0168 + -0.4307 -1.6995 1.5622 + -0.0168 -1.5622 2.0538 +Paramagnetic contribution to J (Hz): + 1.3680 -0.4186 -0.1262 + 0.4186 1.5129 -1.5526 + -0.1262 1.5526 -1.8008 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0091 -0.0068 -0.0016 + 0.0068 -0.0176 0.0029 + -0.0016 -0.0029 0.0106 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0939 -0.0001 0.1655 + -0.0001 0.0095 -0.0001 + 0.1655 -0.0001 0.0843 + +Total spin-spin coupling tensor J (Hz): + -0.2083 0.0052 0.0210 + -0.0053 -0.2036 0.0124 + 0.0210 -0.0125 0.3391 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[8,10](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[8,10](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[8,10](SD) -0.017 0.009 0.010 iso= 0.001 + J[8,10](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 1.2476 -1.8998 + 0.2613 -1.9755 -0.7068 + -0.4222 -1.4141 -0.0200 +Paramagnetic contribution to J (Hz): + 1.7322 -1.1747 1.7462 + -0.2221 1.8599 0.6632 + 0.2718 1.3299 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 -0.0108 0.0125 + 0.0151 -0.0001 0.0012 + 0.0088 -0.0008 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0566 0.0435 0.1119 + 0.0435 0.0891 0.1200 + 0.1119 0.1200 -0.1457 + +Total spin-spin coupling tensor J (Hz): + -0.1051 0.1055 -0.0291 + 0.0978 -0.1697 0.0777 + -0.0297 0.0350 -0.1965 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[8,11](PSO) 1.117 1.190 1.406 iso= 1.238 + J[8,11](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[8,11](SD) 0.005 -0.012 0.002 iso= -0.001 + J[8,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 1.5342 -2.7035 + -0.7064 -0.1531 1.5342 + 0.5090 -0.7064 1.2020 +Paramagnetic contribution to J (Hz): + -1.1082 -1.4966 2.3648 + 0.7014 -0.0763 -1.4966 + -0.8023 0.7014 -1.1082 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 -0.0129 0.0156 + -0.0001 0.0051 -0.0129 + -0.0160 -0.0001 0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0518 0.0537 -0.1664 + 0.0537 -0.1038 0.0537 + -0.1664 0.0537 0.0519 + +Total spin-spin coupling tensor J (Hz): + 0.2030 0.0783 -0.4896 + 0.0486 -0.2902 0.0783 + -0.4757 0.0486 0.2031 + + Diagonalized JT*J matrix: + + J[8,12](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[8,12](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[8,12](FC) 0.038 0.038 0.038 iso= 0.038 + J[8,12](SD) 0.003 0.021 0.020 iso= 0.015 + J[8,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 -1.2476 1.4141 + -0.2613 -1.7555 -0.4222 + 0.7068 -1.8998 -0.0200 +Paramagnetic contribution to J (Hz): + 1.8599 1.1747 -1.3299 + 0.2221 1.7322 0.2718 + -0.6632 1.7462 0.1210 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 0.0108 0.0007 + -0.0151 0.0047 0.0088 + -0.0012 0.0125 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 -0.0436 -0.1199 + -0.0436 0.0567 0.1118 + -0.1199 0.1118 -0.1458 + +Total spin-spin coupling tensor J (Hz): + -0.1696 -0.1056 -0.0349 + -0.0979 -0.1051 -0.0298 + -0.0776 -0.0292 -0.1966 + + Diagonalized JT*J matrix: + + J[8,14](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[8,14](PSO) 1.442 0.726 1.544 iso= 1.238 + J[8,14](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[8,14](SD) 0.007 -0.013 0.002 iso= -0.001 + J[8,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,14](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9755 -1.4141 1.2476 + -0.7068 -0.0200 -1.8998 + 0.2613 -0.4222 -1.7555 +Paramagnetic contribution to J (Hz): + 1.8599 1.3299 -1.1747 + 0.6632 0.1210 1.7462 + -0.2221 0.2718 1.7322 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0001 -0.0007 -0.0108 + 0.0012 -0.0088 0.0125 + 0.0151 0.0088 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0891 0.1199 0.0436 + 0.1199 -0.1458 0.1118 + 0.0436 0.1118 0.0567 + +Total spin-spin coupling tensor J (Hz): + -0.1696 0.0349 0.1056 + 0.0776 -0.1966 -0.0292 + 0.0979 -0.0298 -0.1051 + + Diagonalized JT*J matrix: + + J[8,15](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[8,15](PSO) 1.442 0.726 1.544 iso= 1.238 + J[8,15](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[8,15](SD) 0.007 -0.013 0.002 iso= -0.001 + J[8,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,15](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8124 0.2135 -0.2135 + -0.2135 -1.0235 -1.6391 + 0.2135 -1.6391 -1.0235 +Paramagnetic contribution to J (Hz): + 2.6900 -0.2389 0.2389 + 0.2389 1.0655 1.5008 + -0.2389 1.5008 1.0655 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0140 0.0095 -0.0095 + -0.0095 0.0105 0.0101 + 0.0095 0.0101 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0230 -0.0001 0.0001 + -0.0001 0.0115 0.2258 + 0.0001 0.2258 0.0115 + +Total spin-spin coupling tensor J (Hz): + 2.8422 -0.0160 0.0160 + 0.0158 3.0376 0.0976 + -0.0158 0.0976 3.0376 + + Diagonalized JT*J matrix: + + J[8,16](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[8,16](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[8,16](FC) 2.974 2.974 2.974 iso= 2.974 + J[8,16](SD) 0.014 0.000 0.021 iso= 0.012 + J[8,16](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,16](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 7.3004 4.0619 + 6.2243 0.7376 3.1583 + -3.1583 -4.0619 -8.2889 +Paramagnetic contribution to J (Hz): + 0.0762 -5.2115 -3.7406 + -4.0621 0.0762 -2.8899 + 2.8899 3.7406 8.0732 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 0.4479 0.3726 + 0.4345 0.0938 0.4407 + -0.4408 -0.3726 0.8369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4767 -2.6385 0.3021 + -2.6385 1.4773 -0.2997 + 0.3021 -0.2997 -2.9539 + +Total spin-spin coupling tensor J (Hz): + -11.5071 -0.1016 0.9959 + -0.0418 -11.5065 0.4095 + -0.4071 -0.9935 -16.2241 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[10,11](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[10,11](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[10,11](SD) -0.347 0.535 0.836 iso= 0.342 + J[10,11](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 4.0619 7.3004 + -3.1583 -8.2889 -4.0619 + 6.2243 3.1583 0.7376 +Paramagnetic contribution to J (Hz): + 0.0762 -3.7406 -5.2115 + 2.8899 8.0732 3.7406 + -4.0621 -2.8899 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 0.3726 0.4479 + -0.4408 0.8369 -0.3726 + 0.4345 0.4407 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4767 0.3021 -2.6385 + 0.3021 -2.9539 -0.2997 + -2.6385 -0.2997 1.4773 + +Total spin-spin coupling tensor J (Hz): + -11.5071 0.9959 -0.1016 + -0.4071 -16.2241 -0.9935 + -0.0418 0.4095 -11.5065 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[10,12](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[10,12](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[10,12](SD) -0.347 0.535 0.836 iso= 0.342 + J[10,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 -2.7035 -1.5342 + 0.5090 1.2020 0.7064 + 0.7064 -1.5342 -0.1531 +Paramagnetic contribution to J (Hz): + -1.1082 2.3648 1.4966 + -0.8023 -1.1082 -0.7014 + -0.7014 1.4966 -0.0763 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 0.0156 0.0129 + -0.0160 0.0196 0.0001 + 0.0001 0.0129 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0518 -0.1664 -0.0537 + -0.1664 0.0519 -0.0537 + -0.0537 -0.0537 -0.1038 + +Total spin-spin coupling tensor J (Hz): + 0.2030 -0.4896 -0.0783 + -0.4757 0.2031 -0.0486 + -0.0486 -0.0783 -0.2902 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[10,14](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[10,14](FC) 0.038 0.038 0.038 iso= 0.038 + J[10,14](SD) 0.003 0.021 0.020 iso= 0.015 + J[10,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 -1.8998 -1.2476 + -0.4222 -0.0200 1.4141 + -0.2613 0.7068 -1.9755 +Paramagnetic contribution to J (Hz): + 1.7322 1.7462 1.1747 + 0.2718 0.1210 -1.3299 + 0.2221 -0.6632 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 0.0125 0.0108 + 0.0088 -0.0088 0.0008 + -0.0151 -0.0012 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0566 0.1119 -0.0435 + 0.1119 -0.1457 -0.1200 + -0.0435 -0.1200 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1051 -0.0291 -0.1055 + -0.0297 -0.1965 -0.0350 + -0.0978 -0.0777 -0.1697 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[10,15](PSO) 1.117 1.190 1.406 iso= 1.238 + J[10,15](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[10,15](SD) 0.005 -0.012 0.002 iso= -0.001 + J[10,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4826 -0.0168 -0.4307 + -0.0168 2.0538 1.5622 + 0.4307 -1.5622 -1.6995 +Paramagnetic contribution to J (Hz): + 1.3680 -0.1262 0.4186 + -0.1262 -1.8008 -1.5526 + -0.4186 1.5526 1.5129 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0091 -0.0016 0.0068 + -0.0016 0.0106 0.0029 + -0.0068 -0.0029 -0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0939 0.1655 0.0001 + 0.1655 0.0843 0.0001 + 0.0001 0.0001 0.0095 + +Total spin-spin coupling tensor J (Hz): + -0.2083 0.0210 -0.0052 + 0.0210 0.3391 0.0125 + 0.0053 -0.0124 -0.2036 + + Diagonalized JT*J matrix: + + J[10,16](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[10,16](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[10,16](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[10,16](SD) -0.017 0.009 0.010 iso= 0.001 + J[10,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,16](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.2889 -3.1583 4.0619 + 4.0619 0.7376 -7.3004 + -3.1583 -6.2243 0.7376 +Paramagnetic contribution to J (Hz): + 8.0732 2.8899 -3.7406 + -3.7406 0.0762 5.2115 + 2.8899 4.0621 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.8369 -0.4408 0.3726 + 0.3726 0.0938 -0.4479 + -0.4407 -0.4345 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.9539 0.3021 0.2997 + 0.3021 1.4767 2.6385 + 0.2997 2.6385 1.4773 + +Total spin-spin coupling tensor J (Hz): + -16.2241 -0.4071 0.9935 + 0.9959 -11.5071 0.1016 + -0.4095 0.0418 -11.5065 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[11,12](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[11,12](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[11,12](SD) -0.347 0.535 0.836 iso= 0.342 + J[11,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0538 -0.0168 -1.5622 + -0.0168 -1.4826 0.4307 + 1.5622 -0.4307 -1.6995 +Paramagnetic contribution to J (Hz): + -1.8008 -0.1262 1.5526 + -0.1262 1.3680 -0.4186 + -1.5526 0.4186 1.5129 +Fermi-contact contribution to J (Hz): + -0.0089 0.0000 0.0000 + 0.0000 -0.0089 0.0000 + 0.0000 0.0000 -0.0089 +Spin-dipolar contribution to J (Hz): + 0.0106 -0.0016 -0.0029 + -0.0016 0.0091 -0.0068 + 0.0029 0.0068 -0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0843 0.1655 -0.0001 + 0.1655 -0.0939 -0.0001 + -0.0001 -0.0001 0.0095 + +Total spin-spin coupling tensor J (Hz): + 0.3391 0.0210 -0.0125 + 0.0210 -0.2083 0.0052 + 0.0124 -0.0053 -0.2036 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.670 -1.476 2.018 iso= -0.376 + J[11,14](PSO) 1.487 1.373 -1.779 iso= 0.360 + J[11,14](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[11,14](SD) -0.017 0.009 0.010 iso= 0.001 + J[11,14](SD/FC) 0.010 -0.106 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.199 -0.209 0.336 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 -0.4222 -1.4141 + -1.8998 -1.7555 1.2476 + -0.7068 0.2613 -1.9755 +Paramagnetic contribution to J (Hz): + 0.1210 0.2718 1.3299 + 1.7462 1.7322 -1.1747 + 0.6632 -0.2221 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0088 -0.0008 + 0.0125 0.0047 -0.0108 + 0.0012 0.0151 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1457 0.1119 0.1200 + 0.1119 0.0566 0.0435 + 0.1200 0.0435 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1965 -0.0297 0.0350 + -0.0291 -0.1051 0.1055 + 0.0777 0.0978 -0.1697 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.118 -1.141 -1.492 iso= -1.250 + J[11,15](PSO) 1.117 1.190 1.406 iso= 1.238 + J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[11,15](SD) 0.005 -0.012 0.002 iso= -0.001 + J[11,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2020 0.5090 -0.7064 + -2.7035 1.2020 1.5342 + 1.5342 -0.7064 -0.1531 +Paramagnetic contribution to J (Hz): + -1.1082 -0.8023 0.7014 + 2.3648 -1.1082 -1.4966 + -1.4966 0.7014 -0.0763 +Fermi-contact contribution to J (Hz): + 0.0378 0.0000 0.0000 + 0.0000 0.0378 0.0000 + 0.0000 0.0000 0.0378 +Spin-dipolar contribution to J (Hz): + 0.0196 -0.0160 -0.0001 + 0.0156 0.0196 -0.0129 + -0.0129 -0.0001 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0519 -0.1664 0.0537 + -0.1664 0.0518 0.0537 + 0.0537 0.0537 -0.1038 + +Total spin-spin coupling tensor J (Hz): + 0.2031 -0.4757 0.0486 + -0.4896 0.2030 0.0783 + 0.0783 0.0486 -0.2902 + + Diagonalized JT*J matrix: + + J[11,16](DSO) 0.568 -0.604 2.286 iso= 0.750 + J[11,16](PSO) -0.770 0.357 -1.880 iso= -0.764 + J[11,16](FC) 0.038 0.038 0.038 iso= 0.038 + J[11,16](SD) 0.003 0.021 0.020 iso= 0.015 + J[11,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.195 -0.370 0.681 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0200 -1.8998 0.7068 + -0.4222 -1.7555 -0.2613 + 1.4141 -1.2476 -1.9755 +Paramagnetic contribution to J (Hz): + 0.1210 1.7462 -0.6632 + 0.2718 1.7322 0.2221 + -1.3299 1.1747 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + -0.0088 0.0125 -0.0012 + 0.0088 0.0047 -0.0151 + 0.0007 0.0108 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1458 0.1118 -0.1199 + 0.1118 0.0567 -0.0436 + -0.1199 -0.0436 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1966 -0.0292 -0.0776 + -0.0298 -0.1051 -0.0979 + -0.0349 -0.1056 -0.1696 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[12,14](PSO) 1.442 0.726 1.544 iso= 1.238 + J[12,14](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[12,14](SD) 0.007 -0.013 0.002 iso= -0.001 + J[12,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0235 -1.6391 0.2135 + -1.6391 -1.0235 -0.2135 + -0.2135 0.2135 -2.8124 +Paramagnetic contribution to J (Hz): + 1.0655 1.5008 -0.2389 + 1.5008 1.0655 0.2389 + 0.2389 -0.2389 2.6900 +Fermi-contact contribution to J (Hz): + 2.9736 0.0000 0.0000 + 0.0000 2.9736 0.0000 + 0.0000 0.0000 2.9736 +Spin-dipolar contribution to J (Hz): + 0.0105 0.0101 0.0095 + 0.0101 0.0105 -0.0095 + -0.0095 0.0095 0.0140 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0115 0.2258 0.0001 + 0.2258 0.0115 -0.0001 + 0.0001 -0.0001 -0.0230 + +Total spin-spin coupling tensor J (Hz): + 3.0376 0.0976 -0.0158 + 0.0976 3.0376 0.0158 + 0.0160 -0.0160 2.8422 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -2.812 0.616 -2.663 iso= -1.620 + J[12,15](PSO) 2.690 -0.435 2.566 iso= 1.607 + J[12,15](FC) 2.974 2.974 2.974 iso= 2.974 + J[12,15](SD) 0.014 0.000 0.021 iso= 0.012 + J[12,15](SD/FC) -0.023 -0.214 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 2.842 2.940 3.135 iso= 2.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7555 -0.4222 0.2613 + -1.8998 -0.0200 -0.7068 + 1.2476 -1.4141 -1.9755 +Paramagnetic contribution to J (Hz): + 1.7322 0.2718 -0.2221 + 1.7462 0.1210 0.6632 + -1.1747 1.3299 1.8599 +Fermi-contact contribution to J (Hz): + -0.1431 0.0000 0.0000 + 0.0000 -0.1431 0.0000 + 0.0000 0.0000 -0.1431 +Spin-dipolar contribution to J (Hz): + 0.0047 0.0088 0.0151 + 0.0125 -0.0088 0.0012 + -0.0108 -0.0007 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0567 0.1118 0.0436 + 0.1118 -0.1458 0.1199 + 0.0436 0.1199 0.0891 + +Total spin-spin coupling tensor J (Hz): + -0.1051 -0.0298 0.0979 + -0.0292 -0.1966 0.0776 + 0.1056 0.0349 -0.1696 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.485 -0.623 -1.642 iso= -1.250 + J[12,16](PSO) 1.442 0.726 1.544 iso= 1.238 + J[12,16](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[12,16](SD) 0.007 -0.013 0.002 iso= -0.001 + J[12,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.031 -0.153 -0.287 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.2889 -3.1583 -4.0619 + 4.0619 0.7376 7.3004 + 3.1583 6.2243 0.7376 +Paramagnetic contribution to J (Hz): + 8.0732 2.8899 3.7406 + -3.7406 0.0762 -5.2115 + -2.8899 -4.0621 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.8369 -0.4408 -0.3726 + 0.3726 0.0938 0.4479 + 0.4407 0.4345 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.9539 0.3021 -0.2997 + 0.3021 1.4767 -2.6385 + -0.2997 -2.6385 1.4773 + +Total spin-spin coupling tensor J (Hz): + -16.2241 -0.4071 -0.9935 + 0.9959 -11.5071 -0.1016 + 0.4095 -0.0418 -11.5065 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[14,15](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[14,15](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[14,15](SD) -0.347 0.535 0.836 iso= 0.342 + J[14,15](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 6.2243 3.1583 + 7.3004 0.7376 4.0619 + -4.0619 -3.1583 -8.2889 +Paramagnetic contribution to J (Hz): + 0.0762 -4.0621 -2.8899 + -5.2115 0.0762 -3.7406 + 3.7406 2.8899 8.0732 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 0.4345 0.4407 + 0.4479 0.0938 0.3726 + -0.3726 -0.4408 0.8369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4773 -2.6385 -0.2997 + -2.6385 1.4767 0.3021 + -0.2997 0.3021 -2.9539 + +Total spin-spin coupling tensor J (Hz): + -11.5065 -0.0418 0.4095 + -0.1016 -11.5071 0.9959 + -0.9935 -0.4071 -16.2241 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[14,16](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[14,16](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[14,16](SD) -0.347 0.535 0.836 iso= 0.342 + J[14,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7376 -3.1583 -6.2243 + 4.0619 -8.2889 -3.1583 + -7.3004 4.0619 0.7376 +Paramagnetic contribution to J (Hz): + 0.0762 2.8899 4.0621 + -3.7406 8.0732 2.8899 + 5.2115 -3.7406 0.0762 +Fermi-contact contribution to J (Hz): + -13.8914 0.0000 0.0000 + 0.0000 -13.8914 0.0000 + 0.0000 0.0000 -13.8914 +Spin-dipolar contribution to J (Hz): + 0.0938 -0.4407 -0.4345 + 0.3726 0.8369 -0.4408 + -0.4479 0.3726 0.0938 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.4773 0.2997 2.6385 + 0.2997 -2.9539 0.3021 + 2.6385 0.3021 1.4767 + +Total spin-spin coupling tensor J (Hz): + -11.5065 -0.4095 0.0418 + 0.9935 -16.2241 -0.4071 + 0.1016 0.9959 -11.5071 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -5.933 7.480 -8.361 iso= -2.271 + J[15,16](PSO) 4.635 -4.545 8.135 iso= 2.742 + J[15,16](FC) -13.891 -13.891 -13.891 iso= -13.891 + J[15,16](SD) -0.347 0.535 0.836 iso= 0.342 + J[15,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -11.399 -11.584 -16.254 iso= -13.079 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 2 H 3 H 4 H 6 H 7 H 8 H + 2 H 0.000 -13.079 -13.079 -0.157 2.972 -0.157 + 3 H -13.079 0.000 -13.079 -0.024 -0.157 0.039 + 4 H -13.079 -13.079 0.000 0.039 -0.157 -0.024 + 6 H -0.157 -0.024 0.039 0.000 -13.079 -13.079 + 7 H 2.972 -0.157 -0.157 -13.079 0.000 -13.079 + 8 H -0.157 0.039 -0.024 -13.079 -13.079 0.000 + 10 H -0.157 -0.157 2.972 -0.157 0.039 -0.024 + 11 H 0.039 -0.024 -0.157 2.972 -0.157 -0.157 + 12 H -0.024 0.039 -0.157 -0.157 -0.024 0.039 + 14 H -0.157 2.972 -0.157 -0.024 0.039 -0.157 + 15 H -0.024 -0.157 0.039 0.039 -0.024 -0.157 + 16 H 0.039 -0.157 -0.024 -0.157 -0.157 2.972 + 10 H 11 H 12 H 14 H 15 H 16 H + 2 H -0.157 0.039 -0.024 -0.157 -0.024 0.039 + 3 H -0.157 -0.024 0.039 2.972 -0.157 -0.157 + 4 H 2.972 -0.157 -0.157 -0.157 0.039 -0.024 + 6 H -0.157 2.972 -0.157 -0.024 0.039 -0.157 + 7 H 0.039 -0.157 -0.024 0.039 -0.024 -0.157 + 8 H -0.024 -0.157 0.039 -0.157 -0.157 2.972 + 10 H 0.000 -13.079 -13.079 0.039 -0.157 -0.024 + 11 H -13.079 0.000 -13.079 -0.024 -0.157 0.039 + 12 H -13.079 -13.079 0.000 -0.157 2.972 -0.157 + 14 H 0.039 -0.024 -0.157 0.000 -13.079 -13.079 + 15 H -0.157 -0.157 2.972 -13.079 0.000 -13.079 + 16 H -0.024 0.039 -0.157 -13.079 -13.079 0.000 + +NMR spin-spin coupling calculation done in 2.0 sec + +Maximum memory used throughout the entire PROP-calculation: 103.3 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 ... 82.133 sec (= 1.369 min) +Startup calculation ... 3.316 sec (= 0.055 min) 4.0 % +SCF iterations ... 27.400 sec (= 0.457 min) 33.4 % +Property integrals ... 3.987 sec (= 0.066 min) 4.9 % +SCF Response ... 44.535 sec (= 0.742 min) 54.2 % +Property calculations ... 2.895 sec (= 0.048 min) 3.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 22 seconds 901 msec diff --git a/TMS/output b/TMS/output new file mode 100644 index 0000000..a008ccc --- /dev/null +++ b/TMS/output @@ -0,0 +1,54 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 17 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1105 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 2 0.00 144.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7320 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 0.00 16.00 + +----------------------------------------------------- + NMR Peaks for atom type 14, ref value 339.8248 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 0.00 1.00 + +----------------------------------------------------- +Total time ... 0.009 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) +------------------------------------------------------------------------------ +