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‎arkane/data/xTB/CO2_xtb.out‎

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‎arkane/data/xTB/NCC_xTB.out‎

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-----------------------------------------------------------
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| ===================== |
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| x T B |
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| ===================== |
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| S. Grimme |
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| Mulliken Center for Theoretical Chemistry |
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| University of Bonn |
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-----------------------------------------------------------
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* xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12
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xtb is free software: you can redistribute it and/or modify it under
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the terms of the GNU Lesser General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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xtb is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU Lesser General Public License for more details.
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Cite this work as:
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
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e01493. DOI: 10.1002/wcms.1493
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for GFN2-xTB:
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
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for GFN1-xTB:
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
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for GFN0-xTB:
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
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DOI: 10.26434/chemrxiv.8326202.v1
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for GFN-FF:
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
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DOI: 10.1002/anie.202004239
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for ALPB and GBSA implicit solvation:
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
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for DFT-D4:
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
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147, 034112. DOI: 10.1063/1.4993215
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
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DOI: 10.1063/1.5090222
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
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for sTDA-xTB:
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
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DOI: 10.1063/1.4959605
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in the mass-spec context:
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
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DOI: 10.1039/c7sc00601b
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
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DOI: 10.1021/acsomega.9b02011
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for metadynamics refer to:
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
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DOI: 10.1021/acs.jctc.9b00143
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for SPH calculations refer to:
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
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DOI: 10.1021/acs.jctc.0c01306
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with help from (in alphabetical order)
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
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A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
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F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
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J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
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J. Stückrath, T. Rose, and J. Unsleber
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* started run on 2022/07/25 at 04:54:15.181
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-------------------------------------------------
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| Calculation Setup |
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-------------------------------------------------
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program call : xtb input.in
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coordinate file : input.in
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omp threads : 24
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ID Z sym. atoms
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1 7 n 1
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2 6 c 2, 3
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3 1 h 4-10
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-------------------------------------------------
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| G F N 2 - x T B |
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-------------------------------------------------
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Reference 10.1021/acs.jctc.8b01176
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* Hamiltonian:
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000
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zeta-weighting 0.500000
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* Dispersion:
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s8 2.700000
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a1 0.520000
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a2 5.000000
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s9 5.000000
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* Repulsion:
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kExp 1.500000 1.000000
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rExp 1.000000
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* Coulomb:
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alpha 2.000000
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third order shell-resolved
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anisotropic true
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a3 3.000000
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a5 4.000000
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cn-shift 1.200000
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cn-exp 4.000000
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max-rad 5.000000
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...................................................
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: SETUP :
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:.................................................:
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: # basis functions 19 :
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: # atomic orbitals 19 :
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: # shells 13 :
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: # electrons 20 :
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: max. iterations 250 :
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: Hamiltonian GFN2-xTB :
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: restarted? false :
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: GBSA solvation false :
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: PC potential false :
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: electronic temp. 300.0000000 K :
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: accuracy 1.0000000 :
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: -> integral cutoff 0.2500000E+02 :
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: -> integral neglect 0.1000000E-07 :
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: -> SCF convergence 0.1000000E-05 Eh :
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: -> wf. convergence 0.1000000E-03 e :
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: Broyden damping 0.4000000 :
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...................................................
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iter E dE RMSdq gap omega full diag
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1 -10.8729960 -0.108730E+02 0.292E+00 11.01 0.0 T
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2 -10.8929483 -0.199524E-01 0.155E+00 11.27 1.0 T
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3 -10.8936747 -0.726402E-03 0.682E-01 11.31 1.0 T
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4 -10.8937471 -0.723836E-04 0.975E-02 11.23 1.0 T
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5 -10.8937514 -0.431045E-05 0.454E-02 11.23 1.0 T
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6 -10.8937519 -0.433308E-06 0.996E-03 11.23 3.2 T
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7 -10.8937520 -0.145291E-06 0.204E-03 11.23 15.5 T
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8 -10.8937520 -0.295992E-08 0.302E-04 11.23 104.8 T
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9 -10.8937520 -0.577529E-10 0.101E-04 11.23 312.6 T
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*** convergence criteria satisfied after 9 iterations ***
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# Occupation Energy/Eh Energy/eV
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-------------------------------------------------------------
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1 2.0000 -0.6265775 -17.0500
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... ... ... ...
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4 2.0000 -0.5194537 -14.1351
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5 2.0000 -0.5163789 -14.0514
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6 2.0000 -0.4884890 -13.2925
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7 2.0000 -0.4537369 -12.3468
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8 2.0000 -0.4523900 -12.3102
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9 2.0000 -0.4388175 -11.9408
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10 2.0000 -0.3630745 -9.8798 (HOMO)
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11 0.0494719 1.3462 (LUMO)
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12 0.1260207 3.4292
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13 0.1321555 3.5961
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14 0.1464083 3.9840
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15 0.1742217 4.7408
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... ... ...
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19 0.2783726 7.5749
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-------------------------------------------------------------
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HL-Gap 0.4125464 Eh 11.2260 eV
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Fermi-level -0.1568013 Eh -4.2668 eV
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SCC (total) 0 d, 0 h, 0 min, 0.434 sec
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SCC setup ... 0 min, 0.003 sec ( 0.758%)
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Dispersion ... 0 min, 0.015 sec ( 3.539%)
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classical contributions ... 0 min, 0.011 sec ( 2.561%)
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integral evaluation ... 0 min, 0.027 sec ( 6.269%)
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iterations ... 0 min, 0.286 sec ( 65.962%)
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molecular gradient ... 0 min, 0.086 sec ( 19.712%)
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printout ... 0 min, 0.005 sec ( 1.187%)
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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:: SUMMARY ::
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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:: total energy -10.752192838993 Eh ::
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:: gradient norm 0.017368634110 Eh/a0 ::
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:: HOMO-LUMO gap 11.225958754700 eV ::
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::.................................................::
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:: SCC energy -10.893752005864 Eh ::
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:: -> isotropic ES 0.012212916399 Eh ::
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:: -> anisotropic ES 0.004311068440 Eh ::
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:: -> anisotropic XC 0.010072177729 Eh ::
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:: -> dispersion -0.003443587089 Eh ::
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:: repulsion energy 0.141558330550 Eh ::
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:: add. restraining 0.000000000000 Eh ::
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:: total charge 0.000000000000 e ::
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:::::::::::::::::::::::::::::::::::::::::::::::::::::
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-------------------------------------------------
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| Property Printout |
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-------------------------------------------------
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* Orbital Energies and Occupations
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# Occupation Energy/Eh Energy/eV
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-------------------------------------------------------------
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1 2.0000 -0.6265775 -17.0500
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2 2.0000 -0.5920275 -16.1099
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3 2.0000 -0.5610626 -15.2673
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4 2.0000 -0.5194537 -14.1351
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5 2.0000 -0.5163789 -14.0514
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6 2.0000 -0.4884890 -13.2925
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7 2.0000 -0.4537369 -12.3468
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8 2.0000 -0.4523900 -12.3102
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9 2.0000 -0.4388175 -11.9408
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10 2.0000 -0.3630745 -9.8798 (HOMO)
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11 0.0494719 1.3462 (LUMO)
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12 0.1260207 3.4292
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13 0.1321555 3.5961
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14 0.1464083 3.9840
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15 0.1742217 4.7408
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16 0.1783232 4.8524
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17 0.2369989 6.4491
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18 0.2534620 6.8971
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19 0.2783726 7.5749
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-------------------------------------------------------------
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HL-Gap 0.4125464 Eh 11.2260 eV
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Fermi-level -0.1568013 Eh -4.2668 eV
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# Z covCN q C6AA α(0)
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1 7 n 2.629 -0.343 28.846 7.977
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2 6 c 3.730 0.030 20.157 6.409
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3 6 c 3.750 -0.106 22.587 6.778
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4 1 h 0.860 0.136 1.503 1.920
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5 1 h 0.860 0.131 1.535 1.941
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6 1 h 0.924 0.003 3.014 2.715
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7 1 h 0.924 0.032 2.557 2.501
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8 1 h 0.924 0.036 2.508 2.477
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9 1 h 0.924 0.034 2.529 2.487
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10 1 h 0.924 0.048 2.349 2.397
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Mol. C6AA /au·bohr⁶ : 628.954400
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Mol. C8AA /au·bohr⁸ : 12386.610898
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Mol. α(0) /au : 37.600519
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Wiberg/Mayer (AO) data.
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largest (>0.10) Wiberg bond orders for each atom
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---------------------------------------------------------------------------
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# Z sym total # sym WBO # sym WBO # sym WBO
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---------------------------------------------------------------------------
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1 7 n 2.993 -- 2 c 1.020 5 h 0.970 4 h 0.968
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2 6 c 3.988 -- 1 n 1.020 3 c 1.019 7 h 0.976
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6 h 0.973
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3 6 c 3.996 -- 2 c 1.019 8 h 0.987 10 h 0.987
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9 h 0.986
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4 1 h 0.982 -- 1 n 0.968
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5 1 h 0.983 -- 1 n 0.970
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6 1 h 1.000 -- 2 c 0.973
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7 1 h 0.999 -- 2 c 0.976
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8 1 h 0.999 -- 3 c 0.987
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9 1 h 0.999 -- 3 c 0.986
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10 1 h 0.998 -- 3 c 0.987
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---------------------------------------------------------------------------
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Topologies differ in total number of bonds
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Writing topology from bond orders to xtbtopo.mol
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molecular dipole:
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x y z tot (Debye)
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q only: 0.003 -0.023 0.184
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full: 0.166 -0.066 0.538 1.440
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molecular quadrupole (traceless):
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xx xy yy xz yz zz
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q only: 1.022 -0.244 0.347 0.365 -0.168 -1.368
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q+dip: 1.494 -0.410 0.893 1.651 -0.993 -2.387
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full: 1.871 -0.443 0.872 1.346 -0.769 -2.743
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-------------------------------------------------
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| TOTAL ENERGY -10.752192838993 Eh |
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| GRADIENT NORM 0.017368634110 Eh/α |
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| HOMO-LUMO GAP 11.225958754700 eV |
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-------------------------------------------------
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------------------------------------------------------------------------
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* finished run on 2022/07/25 at 04:54:15.712
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------------------------------------------------------------------------
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total:
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* wall-time: 0 d, 0 h, 0 min, 0.532 sec
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* cpu-time: 0 d, 0 h, 0 min, 12.160 sec
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* ratio c/w: 22.878 speedup
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SCF:
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* wall-time: 0 d, 0 h, 0 min, 0.434 sec
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* cpu-time: 0 d, 0 h, 0 min, 9.928 sec
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* ratio c/w: 22.856 speedup
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