----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.4.0 (unknown) compiled by 'tamas@heisenberg' on 2021-05-05 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 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 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2021/05/05 at 20:52:29.855 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : ../xtb structure.xyz --hess -chrg 1 --input xcontrol coordinate file : structure.xyz omp threads : 1 number of atoms : 91 number of electrons : 264 charge : 1 spin : 0.0 first test random number : 0.50568909706856 ID Z sym. atoms 1 6 C 1, 6, 14, 19, 23, 29, 35, 43, 48, 50, 54, 58, 62, 67, 69-73 2 1 H 2, 3, 5, 8, 9, 11-13, 16, 18, 20-22, 25, 27, 28, 31, 33, 34, 36, 37, 39-42, 45, 47, 49, 51, 53, 55-57, 61, 63-65, 74, 75, 83-85, 87, 88, 90, 91 3 7 N 4, 7, 10, 17, 26, 32, 38, 46, 60, 66, 76-78 4 8 O 15, 24, 30, 44, 52, 59, 68, 79-82, 86, 89 molecular fragmentation (1/2 indicates fragments): 111111111111122222222222222222222222222222222222222222222222222222222222 2222222222222222222 # atoms in fragment 1/2: 13 78 fragment masses (1/2) : 74.11 590.54 CMA distance (Bohr) : 12.977 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -1- prog_main_parseArguments: the use of '-chrg' is discouraged, please use '--chrg' next time ######################################################################## ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 226 : : # atomic orbitals 226 : : # shells 136 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : 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 : ................................................... iter E dE RMSdq gap omega full diag 1 -155.8927252 -0.155893E+03 0.227E-05 0.39 0.0 T 2 -155.8927252 0.312639E-12 0.133E-05 0.39 786.3 T 3 -155.8927252 -0.255795E-12 0.208E-06 0.39 5044.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8502236 -23.1358 ... ... ... ... 126 2.0000 -0.4800648 -13.0632 127 2.0000 -0.4766212 -12.9695 128 2.0000 -0.4600464 -12.5185 129 2.0000 -0.4491230 -12.2213 130 2.0000 -0.4471438 -12.1674 131 2.0000 -0.4441115 -12.0849 132 1.9990 -0.4390681 -11.9477 (HOMO) 133 0.0010 -0.4246567 -11.5555 (LUMO) 134 -0.3780387 -10.2870 135 -0.3700153 -10.0686 136 -0.3515394 -9.5659 137 -0.3211135 -8.7379 ... ... ... 226 0.4847700 13.1913 ------------------------------------------------------------- HL-Gap 0.0144114 Eh 0.3922 eV Fermi-level -0.4318599 Eh -11.7515 eV SCC (total) 0 d, 0 h, 0 min, 0.160 sec SCC setup ... 0 min, 0.001 sec ( 0.811%) Dispersion ... 0 min, 0.002 sec ( 1.134%) classical contributions ... 0 min, 0.001 sec ( 0.639%) integral evaluation ... 0 min, 0.021 sec ( 13.084%) iterations ... 0 min, 0.030 sec ( 18.837%) molecular gradient ... 0 min, 0.104 sec ( 64.792%) printout ... 0 min, 0.001 sec ( 0.696%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.532906829216 Eh :: :: gradient norm 0.246725412770 Eh/a0 :: :: HOMO-LUMO gap 0.392155253878 eV :: ::.................................................:: :: SCC energy -155.892725242116 Eh :: :: -> isotropic ES 0.534737172779 Eh :: :: -> anisotropic ES -0.046226302811 Eh :: :: -> anisotropic XC 0.040941672215 Eh :: :: -> dispersion -0.091137215751 Eh :: :: repulsion energy 1.356345712578 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000012 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 78.02198 71 RMS gradient : 0.13804 !! INCOMPLETELY OPTIMIZED GEOMETRY !! atoms frozen in Hessian calc.: 1 2 3 4 5 6 7 8 9 10 atoms frozen in Hessian calc.: 11 12 13 14 15 16 17 18 19 20 atoms frozen in Hessian calc.: 21 22 23 24 25 26 27 28 29 30 atoms frozen in Hessian calc.: 31 32 33 34 35 36 37 38 39 40 atoms frozen in Hessian calc.: 41 42 43 44 45 46 47 48 49 50 atoms frozen in Hessian calc.: 51 52 53 54 55 56 57 58 59 60 atoms frozen in Hessian calc.: 61 62 63 64 65 86 87 88 89 90 atoms frozen in Hessian calc.: 91 estimated CPU time 0.35 min estimated wall time 0.35 min writing file . projected vibrational frequencies (cm⁻¹) Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x14f7768f8d01 in ??? #1 0x14f7768f7ed5 in ??? #2 0x14f77658020f in ??? #3 0x55ea95f8f468 in ??? #4 0x55ea95e821a8 in ??? #5 0x55ea95e7cf98 in ??? #6 0x14f7765610b2 in ??? #7 0x55ea95e7cffd in ??? #8 0xffffffffffffffff in ??? Segmentation fault (core dumped)