----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.0 (08769fc) compiled by 'albert@albert-system' on 2024-03-04 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2024/04/19 at 14:37:11.878 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CONSTRAINTS & SCANS: DEBUG SECTION $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ID Z sym. atoms 1 11 Na 1 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb Na+.xyz --gbsa h2o --verbose --lmo --chrg 1 hostname : lm4-w005 coordinate file : Na+.xyz xtbhome directory : /opt/sw/noarch/easybuild/tis-2018.01/software/XTB/xtb-6.7.0 path for xtb : /opt/sw/noarch/easybuild/tis-2018.01/software/XTB/xtb-6.7.0/share/xtb xcontrol input file : Na+.xyz omp threads : 128 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent h2o Parameter file internal GFN2-xTB/GBSA Dielectric constant 8.0200E+01 Reference state gsolv [1 M gas/solution] Free energy shift 1.8574E-03 Eh 1.1656E+00 kcal/mol Temperature 2.9815E+02 K Density 1.0000E+00 kg/L Solvent mass 1.8000E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5524E+00 Born radii integrator GBOBC Born offset 2.4628E-02 a0 4.6540E-02 AA H-bond correction true Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 4 : : # atomic orbitals 4 : : # shells 2 : : # electrons 0 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 0.0816519 0.816519E-01 0.000E+00 0.00 0.0 T 2 0.0816519 0.000000E+00 0.000E+00 0.00 0.0 T 3 0.0816519 0.000000E+00 0.000E+00 0.00 0.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 -0.4351868 -11.8420 (LUMO) 2 -0.1510027 -4.1090 3 -0.1510027 -4.1090 4 -0.1510027 -4.1090 ------------------------------------------------------------- HL-Gap -0.4351868 Eh -11.8420 eV Fermi-level NaN Eh NaN eV localization/xTB-IFF output generation averaging CT terms over 1 virt. levels Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM . dipole moment from electron density (au) X Y Z 0.0000 0.0000 0.0000 total (Debye): 0.000 cpu time for init local 0.08 s wall time for init local 0.00 s doing rotations ... initialization of trafo matrix to unity doing transformations ... Intel MKL ERROR: Parameter 10 was incorrect on entry to DGEMM . lmo centers(Z=2) and atoms on file LMO Fii/eV ncent charge center contributions... files: coordprot.0/xtbscreen.xyz/xtblmoinfo/lmocent.coord with protonation site input, xtbdock and LMO center info written SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 1.828%) Dispersion ... 0 min, 0.001 sec ( 1.061%) classical contributions ... 0 min, 0.001 sec ( 0.620%) integral evaluation ... 0 min, 0.001 sec ( 0.943%) iterations ... 0 min, 0.076 sec ( 87.142%) molecular gradient ... 0 min, 0.004 sec ( 4.639%) printout ... 0 min, 0.003 sec ( 3.475%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy 0.081651941414 Eh :: :: total w/o Gsasa/hb 0.104066244016 Eh :: :: gradient norm 0.000000000000 Eh/a0 :: :: HOMO-LUMO gap 0.000000000000 eV :: ::.................................................:: :: HOMO orbital eigv. 0.000000000000 eV :: :: LUMO orbital eigv. -11.842035706478 eV :: ::.................................................:: :: SCC energy 0.081651941414 Eh :: :: -> isotropic ES 0.195485566667 Eh :: :: -> anisotropic ES 0.000000000000 Eh :: :: -> anisotropic XC 0.000000000000 Eh :: :: -> dispersion 0.000000000000 Eh :: :: -> Gsolv -0.113833625253 Eh :: :: -> Gelec -0.091419322651 Eh :: :: -> Gsasa -0.024271745729 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 0.000000000000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::.................................................:: :: atomisation energy -0.248748691235 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 -0.4351868 -11.8420 (LUMO) 2 -0.1510027 -4.1090 3 -0.1510027 -4.1090 4 -0.1510027 -4.1090 ------------------------------------------------------------- HL-Gap -0.4351868 Eh -11.8420 eV Fermi-level NaN Eh NaN eV # Z covCN q C6AA α(0) 1 11 Na 0.000 1.000 1420.456 154.925 Mol. C6AA /au·bohr⁶ : 1420.455642 Mol. C8AA /au·bohr⁸ : 184830.365783 Mol. α(0) /au : 154.924581 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 11 Na 0.000 --------------------------------------------------------------------------- molecular dipole: x y z tot (Debye) q only: 0.000 0.000 0.000 full: 0.000 0.000 0.000 0.000 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 0.000 0.000 0.000 0.000 0.000 0.000 q+dip: 0.000 0.000 0.000 0.000 0.000 0.000 full: 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------------------------------- | TOTAL ENERGY 0.081651941414 Eh | | GRADIENT NORM 0.000000000000 Eh/α | | HOMO-LUMO GAP -11.842035706478 eV | ------------------------------------------------- ------------------------------------------------------------------------ unit open action filename 129 false : read Na+.xyz 130 false : read Na+.xyz 131 false : read Na+.xyz 132 false : read /opt/sw/noarch/easybuild/tis-2018.01/software/XTB/xtb-6.7.0/share/xtb/param_gfn2-xtb.txt 133 true : written xtbscreen.xyz 134 false : written xtblmoinfo 135 false : written lmocent.coord 136 false : written charges 137 false : written wbo 138 false : written xtbrestart ------------------------------------------------------------------------ * finished run on 2024/04/19 at 14:37:12.050 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.170 sec * cpu-time: 0 d, 0 h, 0 min, 10.389 sec * ratio c/w: 61.012 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.088 sec * cpu-time: 0 d, 0 h, 0 min, 6.394 sec * ratio c/w: 72.795 speedup