----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.4.1 (unknown-commit) compiled by 'ytanuma@Linux' on 10/01/2021 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, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/06/20 at 16:50:53.837 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb drop.gfn2.xyz --charge +2 --input md.inp --omd coordinate file : drop.gfn2.xyz number of atoms : 92 number of electrons : 240 charge : 2 spin : 0.0 first test random number : 0.29769018114279 ID Z sym. atoms 1 8 O 1, 4, 7, 10, 13, 16, 19, 22, 25, 28, 31, 34, 37, 40, 43, 46, 49, 52, 55, 58, 61, 64, 67, 70, 73, 76, 79, 82, 85, 88 2 1 H 2, 3, 5, 6, 8, 9, 11, 12, 14, 15, 17, 18, 20, 21, 23, 24, 26, 27, 29, 30, 32, 33, 35, 36, 38, 39, 41, 42, 44, 45, 47, 48, 50, 51, 53, 54, 56, 57, 59, 60, 62, 63, 65, 66, 68, 69, 71, 72, 74, 75, 77, 78, 80, 81, 83, 84, 86, 87, 89, 90 3 19 K 91, 92 spherical wallpotenial with radius 8.2592169 Å molecular fragmentation (1/2 indicates fragments): 111222222222222222222222222222222222222222222222222222222222222222222222 22222222222222222222 # atoms in fragment 1/2: 3 89 fragment masses (1/2) : 18.02 600.64 CMA distance (Bohr) : 10.031 constraining FC (au) : 0.0500 ------------------------------------------------- | 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 188 : : # atomic orbitals 188 : : # shells 124 : : # electrons 240 : : 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 -153.3541163 -0.153354E+03 0.325E+00 5.41 0.0 T 2 -153.3732601 -0.191438E-01 0.157E+00 6.05 1.0 T 3 -153.3780747 -0.481457E-02 0.526E-01 6.09 1.0 T 4 -153.3786495 -0.574822E-03 0.940E-02 6.05 1.0 T 5 -153.3786737 -0.242424E-04 0.346E-02 6.04 1.0 T 6 -153.3786759 -0.217578E-05 0.838E-03 6.04 1.2 T 7 -153.3786759 -0.527255E-07 0.298E-03 6.04 3.5 T 8 -153.3786760 -0.216812E-07 0.424E-04 6.04 24.6 T 9 -153.3786760 -0.460147E-09 0.111E-04 6.04 94.2 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8487648 -23.0961 ... ... ... ... 114 2.0000 -0.5925644 -16.1245 115 2.0000 -0.5921875 -16.1142 116 2.0000 -0.5911045 -16.0848 117 2.0000 -0.5910136 -16.0823 118 2.0000 -0.5889611 -16.0264 119 2.0000 -0.5885676 -16.0157 120 2.0000 -0.5800280 -15.7834 (HOMO) 121 -0.3579321 -9.7398 (LUMO) 122 -0.3434526 -9.3458 123 -0.2383382 -6.4855 124 -0.2227441 -6.0612 125 -0.2168128 -5.8998 ... ... ... 188 0.6991668 19.0253 ------------------------------------------------------------- HL-Gap 0.2220958 Eh 6.0435 eV Fermi-level -0.4689800 Eh -12.7616 eV SCC (total) 0 d, 0 h, 0 min, 0.262 sec SCC setup ... 0 min, 0.001 sec ( 0.545%) Dispersion ... 0 min, 0.002 sec ( 0.614%) classical contributions ... 0 min, 0.001 sec ( 0.283%) integral evaluation ... 0 min, 0.020 sec ( 7.584%) iterations ... 0 min, 0.127 sec ( 48.536%) molecular gradient ... 0 min, 0.110 sec ( 42.018%) printout ... 0 min, 0.001 sec ( 0.407%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.449615305505 Eh :: :: gradient norm 0.000714424431 Eh/a0 :: :: HOMO-LUMO gap 6.043535256587 eV :: ::.................................................:: :: SCC energy -153.378675968743 Eh :: :: -> isotropic ES 1.087591892852 Eh :: :: -> anisotropic ES -0.152599726400 Eh :: :: -> anisotropic XC -0.015466990145 Eh :: :: -> dispersion -0.067514779894 Eh :: :: repulsion energy 0.923752019216 Eh :: :: add. restraining 0.000000000166 Eh :: :: total charge 2.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level loose : : max. optcycles 200 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-04 Eh : : grad. convergence 0.4000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0134941072661044E-002 Lowest eigenvalues of input Hessian 0.010000 0.010002 0.010117 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010194 0.010223 0.010259 0.010275 0.010284 0.010317 0.010365 0.010402 0.010428 Highest eigenvalues 1.419677 1.423418 1.424202 1.425596 1.426456 1.433355 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -153.3786760 -0.153379E+03 0.286E-05 6.04 0.0 T 2 -153.3786760 -0.176215E-11 0.165E-05 6.04 632.4 T 3 -153.3786760 -0.133582E-11 0.364E-06 6.04 2860.9 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.111 sec * total energy : -152.4496153 Eh change -0.2285105E-10 Eh gradient norm : 0.0007143 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0151276 α lambda -0.4779882E-06 maximum displ.: 0.0037682 α in ANC's #9, #13, #20, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 1 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0000000 Eh -0.0000 kcal/mol total RMSD : 0.0000000 a0 0.0000 Å total power (kW/mol): -0.0000001 (step) -0.0000 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 0.378 sec optimizer setup ... 0 min, 0.000 sec ( 0.117%) model hessian ... 0 min, 0.197 sec ( 52.124%) ANC generation ... 0 min, 0.013 sec ( 3.349%) coordinate transformation ... 0 min, 0.000 sec ( 0.027%) single point calculation ... 0 min, 0.167 sec ( 44.124%) optimization log ... 0 min, 0.000 sec ( 0.080%) hessian update ... 0 min, 0.000 sec ( 0.000%) rational function ... 0 min, 0.000 sec ( 0.101%) ================ final structure: ================ 92 xtb: 6.4.1 (unknown-commit) O 3.78344259583511 2.78831039876236 -1.72155097141584 H 2.87004971355590 3.05749681000654 -1.94447750526210 H 4.35990673802353 3.40589959785593 -2.17487356770202 O -4.42318604664651 2.57977490224477 -0.49369303274412 H -3.75354483625709 3.01663385833299 0.07608458455354 H -5.24484319600152 3.05960658237813 -0.37749388473127 O -3.39659713145818 -0.87355387725619 3.16666288494595 H -2.93584888483918 -0.04591499958254 2.93921770444189 H -3.65465595151301 -0.75623669366862 4.08567046711542 O -1.40940949537711 0.09562096810925 0.01671601554518 H -1.18153461255746 0.70950691595510 -0.71195686358986 H -1.48099466422304 0.61947704632404 0.84046804597156 O -0.14033070194681 4.00305501019289 0.34040100706669 H 0.15333396487146 3.07374068396628 0.20698050319253 H 0.38150330039092 4.30700101350730 1.09791845250991 O -0.92217812988303 1.47379293828494 -2.24939858328131 H -0.61752323227073 0.70927458926353 -2.76847625173704 H -1.82771299380014 1.65704209883312 -2.56032285799157 O -4.88665108225210 -3.20965560997604 -0.76348180127733 H -5.63921606955647 -3.78487911642623 -0.93031777466970 H -4.81197263015329 -2.66438458227931 -1.55870766572128 O 0.65198833835009 1.46996843122217 2.92218924141388 H 0.96413174831862 2.38073186348984 3.05506046069489 H 0.75920066433821 1.32237849685383 1.95762388977770 O 1.48400336942381 -2.79920488170838 2.56659786528777 H 2.32359182357234 -3.09885392568802 2.17273094420975 H 1.72185812060715 -2.07812872148923 3.17398695908847 O 0.11936024824602 -4.81714323358199 1.30457916978228 H -0.07250671612978 -5.62185710367777 1.78731272469923 H 0.51955236653195 -4.19389930038770 1.93637462545547 O 0.83762497463931 -1.35529676102050 0.38122817793753 H 0.81030792635249 -1.83165455710606 1.23391003347383 H -0.04494231606159 -0.94586340447898 0.26180893015472 O 3.23018636151252 -0.16910745685482 1.17092761007466 H 3.20613405526992 -0.34040471479062 2.12713619544495 H 2.33682420929188 -0.43947314060194 0.88247211338878 O 1.48607387380643 -3.64788920583633 -0.82284909913635 H 1.17750961641776 -2.76590247531880 -0.51019913034492 H 0.92577431634927 -4.28680091905433 -0.36073415277312 O 3.40864737231486 2.58278262004514 0.94436360996263 H 3.73782544295116 2.75109932847774 0.04129978276550 H 3.66385759556080 1.66751747924400 1.15168751600944 O 5.44369948534028 -2.14383383300366 -0.19235584271073 H 6.34897597281476 -2.38317725768077 0.02624140604104 H 4.89335567748777 -2.74573596925030 0.33879864252670 O 1.65845379593995 4.00274448610089 2.50105936493444 H 2.00999112182341 4.69281305627171 3.06533033484942 H 2.41151832352850 3.63536989180276 2.00118011951296 O -3.90734183597211 -1.07673752350921 -2.47083475629521 H -4.06792654892076 -0.75629301641785 -1.54919741174541 H -3.81541694286125 -0.26454511917935 -2.98505671322732 O -2.61618403989960 3.74807300913163 1.14299959660183 H -1.70632524920400 3.90463134360214 0.76565309902988 H -2.88915032863989 4.57304248971685 1.54757778591540 O 3.04502900395404 -2.36048655361873 -2.75827499852849 H 2.45859814608498 -2.95965814883000 -2.27195669043044 H 3.46898461795858 -2.91392917254038 -3.41933952442339 O -4.09092240584542 -0.12460923525510 0.00852534705323 H -4.38509921732205 0.79948547538328 -0.08412456655940 H -3.10989668973303 -0.04943453030222 0.00960854478579 O -3.53849162721713 1.70112444789400 -2.93063224935872 H -3.88326519072200 2.24880830914180 -3.63781602619301 H -3.91406916327937 2.04325080730400 -2.09535811888036 O -1.71457815909356 -2.54207322164209 -2.34583252911548 H -2.53685983760684 -1.98698269687451 -2.39675688687166 H -1.92280915097453 -3.36539993874345 -2.79046966953316 O -1.68013767422462 -2.90149995382856 0.43038007439778 H -1.10799131502722 -3.64778051308868 0.66713897633092 H -1.54551541092505 -2.78144014621304 -0.52393847847136 O 1.14177801950541 3.29408984930195 -2.19290363621600 H 0.84376109549971 4.01067003401709 -1.62331365828433 H 0.37101879848401 2.70096632259717 -2.26716019249167 O 2.30776493637885 -0.48137197299507 3.77204746052962 H 1.65187185516847 0.22576738649819 3.58487486797115 H 2.57341418613349 -0.38545167022508 4.68706413416791 O 0.99767819087276 1.60458949874113 0.27960757087457 H 1.15632797222236 1.04671374037117 -0.50721934923908 H 1.86990382856427 2.01578217134451 0.45939400643646 O 1.94568350006235 0.40391128561012 -1.95867835762242 H 1.33120039950715 -0.16486589994348 -2.45951273764948 H 1.96003350864492 1.23671336578995 -2.44618972996116 O 0.00440752188498 -0.82011535189869 -3.43411594202738 H -0.55023705540815 -1.50749157311211 -3.00162184203183 H 0.18660339643107 -1.11947841661193 -4.32549061616850 O 3.49187829034786 -3.79542492983333 0.95569406946344 H 2.83383470425683 -3.78721309059644 0.21980159022184 H 3.75776635495562 -4.70899073295926 1.07480316398567 O -1.96728846120866 1.36444548339135 2.31996865726949 H -2.26737206579090 2.25185511186909 2.05975968419884 H -1.09745141328406 1.45978972155578 2.75299876549522 K 3.91323259827108 -0.67059707974088 -1.19516630978355 K -3.74010402813375 -2.22262985668609 1.23720987294786 Bond Distances (Angstroems) --------------------------- O1-H2=0.9780 O1-H3=0.9588 H2-O1=0.9780 H3-O1=0.9588 O4-H5=0.9818 O4-H6=0.9586 H5-O4=0.9818 H6-O4=0.9586 O7-H8=0.9742 O7-H9=0.9617 O7-K92=2.3792 H8-O7=0.9742 H8-K92=2.8778 H9-O7=0.9617 O10-H11=0.9797 O10-H12=0.9788 H11-O10=0.9797 H12-O10=0.9788 O13-H14=0.9837 O13-H15=0.9688 H14-O13=0.9837 H15-O13=0.9688 O16-H17=0.9730 O16-H18=0.9748 H17-O16=0.9730 H18-O16=0.9748 O19-H20=0.9618 O19-H21=0.9671 O19-K92=2.5083 H20-O19=0.9618 H21-O19=0.9671 O22-H23=0.9719 O22-H24=0.9817 H23-O22=0.9719 H24-O22=0.9817 O25-H26=0.9746 O25-H27=0.9723 H26-O25=0.9746 H27-O25=0.9723 O28-H29=0.9578 O28-H30=0.9735 H29-O28=0.9578 H30-O28=0.9735 O31-H32=0.9771 O31-H33=0.9802 H32-O31=0.9771 H33-O31=0.9802 O34-H35=0.9717 O34-H36=0.9769 O34-K91=2.5133 H35-O34=0.9717 H36-O34=0.9769 H36-K91=2.6182 O37-H38=0.9853 O37-H39=0.9673 H38-O37=0.9853 H39-O37=0.9673 O40-H41=0.9758 O40-H42=0.9725 H41-O40=0.9758 H42-O40=0.9725 O43-H44=0.9616 O43-H45=0.9733 O43-K91=2.3491 H44-O43=0.9616 H45-O43=0.9733 H45-K91=2.7604 O46-H47=0.9582 O46-H48=0.9757 H47-O46=0.9582 H48-O46=0.9757 O49-H50=0.9889 O49-H51=0.9657 H50-O49=0.9889 H51-O49=0.9657 O52-H53=0.9974 O52-H54=0.9585 H53-O52=0.9974 H54-O52=0.9585 O55-H56=0.9692 O55-H57=0.9608 O55-K91=2.4602 H56-O55=0.9692 H56-K91=2.9181 H57-O55=0.9608 O58-H59=0.9742 O58-H60=0.9839 O58-K92=2.4565 H59-O58=0.9742 H60-O58=0.9839 H60-K92=2.5743 O61-H62=0.9586 O61-H63=0.9776 H62-O61=0.9586 H63-O61=0.9776 O64-H65=0.9934 O64-H66=0.9586 H65-O64=0.9934 H66-O64=0.9586 O67-H68=0.9697 O67-H69=0.9712 O67-K92=2.3142 H68-O67=0.9697 H69-O67=0.9712 H69-K92=2.8688 O70-H71=0.9627 O70-H72=0.9754 H71-O70=0.9627 H72-O70=0.9754 O73-H74=0.9825 O73-H75=0.9576 H74-O73=0.9825 H75-O73=0.9576 O76-H77=0.9775 O76-H78=0.9809 H77-O76=0.9775 H78-O76=0.9809 O79-H80=0.9757 O79-H81=0.9651 O79-K91=2.3683 H80-O79=0.9757 H80-K91=2.9191 H81-O79=0.9651 H81-K91=3.0030 O82-H83=0.9834 O82-H84=0.9578 H83-O82=0.9834 H84-O82=0.9578 O85-H86=0.9872 O85-H87=0.9589 H86-O85=0.9872 H87-O85=0.9589 O88-H89=0.9722 O88-H90=0.9763 H89-O88=0.9722 H90-O88=0.9763 K91-O34=2.5133 K91-H36=2.6182 K91-O43=2.3491 K91-H45=2.7604 K91-O55=2.4602 K91-H56=2.9181 K91-O79=2.3683 K91-H80=2.9191 K91-H81=3.0030 K92-O7=2.3792 K92-H8=2.8778 K92-O19=2.5083 K92-O58=2.4565 K92-H60=2.5743 K92-O67=2.3142 K92-H69=2.8688 O H Rav=0.9725 sigma=0.0096 Rmin=0.9576 Rmax=0.9974 60 K H Rav=2.8175 sigma=0.1428 Rmin=2.5743 Rmax=3.0030 8 K O Rav=2.4186 sigma=0.0707 Rmin=2.3142 Rmax=2.5133 8 selected bond angles (degree) -------------------- H3-O1-H2=106.05 H6-O4-H5=106.95 H9-O7-H8=104.26 K92-O7-H8=111.14 K92-O7-H9=143.64 K92-H8-O7= 50.45 H12-O10-H11=107.91 selected dihedral angles (degree) --------------------------------- K92-H8-O7-H9=188.41 CMA Distance (Angstroems) --------------------------- R(CMA): 5.3079 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 188 : : # atomic orbitals 188 : : # shells 124 : : # electrons 240 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : 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 -153.3786760 -0.153379E+03 0.845E-07 6.04 0.0 T 2 -153.3786760 0.397904E-12 0.514E-07 6.04 20275.8 T 3 -153.3786760 -0.767386E-12 0.108E-07 6.04 96237.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8487652 -23.0961 ... ... ... ... 114 2.0000 -0.5925640 -16.1245 115 2.0000 -0.5921873 -16.1142 116 2.0000 -0.5911043 -16.0848 117 2.0000 -0.5910134 -16.0823 118 2.0000 -0.5889608 -16.0264 119 2.0000 -0.5885677 -16.0157 120 2.0000 -0.5800274 -15.7833 (HOMO) 121 -0.3579319 -9.7398 (LUMO) 122 -0.3434524 -9.3458 123 -0.2383379 -6.4855 124 -0.2227442 -6.0612 125 -0.2168127 -5.8998 ... ... ... 188 0.6991670 19.0253 ------------------------------------------------------------- HL-Gap 0.2220955 Eh 6.0435 eV Fermi-level -0.4689797 Eh -12.7616 eV SCC (total) 0 d, 0 h, 0 min, 0.163 sec SCC setup ... 0 min, 0.001 sec ( 0.516%) Dispersion ... 0 min, 0.001 sec ( 0.778%) classical contributions ... 0 min, 0.001 sec ( 0.444%) integral evaluation ... 0 min, 0.022 sec ( 13.635%) iterations ... 0 min, 0.028 sec ( 17.297%) molecular gradient ... 0 min, 0.109 sec ( 66.641%) printout ... 0 min, 0.001 sec ( 0.668%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.449615305527 Eh :: :: gradient norm 0.000714248150 Eh/a0 :: :: HOMO-LUMO gap 6.043525619827 eV :: ::.................................................:: :: SCC energy -153.378675968765 Eh :: :: -> isotropic ES 1.087591705771 Eh :: :: -> anisotropic ES -0.152599662457 Eh :: :: -> anisotropic XC -0.015467003183 Eh :: :: -> dispersion -0.067514779367 Eh :: :: repulsion energy 0.923752019216 Eh :: :: add. restraining 0.000000000166 Eh :: :: total charge 2.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8487652 -23.0961 ... ... ... ... 108 2.0000 -0.5980593 -16.2740 109 2.0000 -0.5978798 -16.2691 110 2.0000 -0.5969941 -16.2450 111 2.0000 -0.5954848 -16.2040 112 2.0000 -0.5950620 -16.1925 113 2.0000 -0.5949163 -16.1885 114 2.0000 -0.5925640 -16.1245 115 2.0000 -0.5921873 -16.1142 116 2.0000 -0.5911043 -16.0848 117 2.0000 -0.5910134 -16.0823 118 2.0000 -0.5889608 -16.0264 119 2.0000 -0.5885677 -16.0157 120 2.0000 -0.5800274 -15.7833 (HOMO) 121 -0.3579319 -9.7398 (LUMO) 122 -0.3434524 -9.3458 123 -0.2383379 -6.4855 124 -0.2227442 -6.0612 125 -0.2168127 -5.8998 126 -0.1920979 -5.2273 127 -0.1763487 -4.7987 128 -0.1247990 -3.3960 129 -0.1233057 -3.3553 130 -0.1196808 -3.2567 131 -0.0971814 -2.6444 ... ... ... 188 0.6991670 19.0253 ------------------------------------------------------------- HL-Gap 0.2220955 Eh 6.0435 eV Fermi-level -0.4689797 Eh -12.7616 eV # Z covCN q C6AA α(0) 1 8 O 1.704 -0.612 25.424 6.808 2 1 H 0.803 0.341 0.609 1.226 3 1 H 0.805 0.299 0.724 1.337 4 8 O 1.608 -0.617 25.599 6.829 5 1 H 0.803 0.342 0.609 1.226 6 1 H 0.806 0.298 0.726 1.338 7 8 O 2.251 -0.625 25.691 6.846 8 1 H 1.077 0.334 0.612 1.222 9 1 H 0.844 0.298 0.721 1.331 10 8 O 1.699 -0.653 26.454 6.944 11 1 H 0.803 0.342 0.608 1.225 12 1 H 0.803 0.337 0.620 1.237 13 8 O 1.608 -0.650 26.403 6.935 14 1 H 0.802 0.342 0.607 1.224 15 1 H 0.804 0.317 0.672 1.287 16 8 O 1.608 -0.647 26.336 6.926 17 1 H 0.804 0.334 0.628 1.245 18 1 H 0.804 0.329 0.641 1.257 19 8 O 2.247 -0.604 25.198 6.780 20 1 H 0.826 0.300 0.717 1.328 21 1 H 0.936 0.325 0.638 1.249 22 8 O 1.607 -0.653 26.481 6.945 23 1 H 0.804 0.326 0.649 1.266 24 1 H 0.803 0.348 0.592 1.209 25 8 O 1.608 -0.648 26.362 6.930 26 1 H 0.804 0.328 0.642 1.258 27 1 H 0.804 0.328 0.641 1.258 28 8 O 1.609 -0.612 25.465 6.811 29 1 H 0.806 0.297 0.731 1.343 30 1 H 0.804 0.341 0.610 1.226 31 8 O 1.691 -0.662 26.676 6.973 32 1 H 0.803 0.334 0.628 1.245 33 1 H 0.803 0.350 0.588 1.205 34 8 O 2.244 -0.655 26.446 6.946 35 1 H 0.810 0.327 0.644 1.260 36 1 H 1.376 0.336 0.607 1.217 37 8 O 1.615 -0.653 26.499 6.948 38 1 H 0.804 0.347 0.596 1.212 39 1 H 0.805 0.323 0.654 1.271 40 8 O 1.612 -0.646 26.324 6.925 41 1 H 0.804 0.332 0.633 1.250 42 1 H 0.818 0.331 0.632 1.248 43 8 O 2.252 -0.621 25.598 6.833 44 1 H 0.840 0.298 0.721 1.331 45 1 H 1.215 0.322 0.642 1.250 46 8 O 1.609 -0.616 25.578 6.826 47 1 H 0.806 0.295 0.737 1.349 48 1 H 0.804 0.339 0.615 1.232 49 8 O 1.613 -0.652 26.471 6.944 50 1 H 0.854 0.342 0.601 1.215 51 1 H 0.805 0.316 0.675 1.290 52 8 O 1.605 -0.635 26.045 6.888 53 1 H 0.801 0.347 0.596 1.213 54 1 H 0.806 0.295 0.735 1.347 55 8 O 2.249 -0.613 25.419 6.809 56 1 H 1.034 0.327 0.630 1.240 57 1 H 0.849 0.295 0.731 1.339 58 8 O 2.246 -0.653 26.387 6.938 59 1 H 0.813 0.329 0.639 1.255 60 1 H 1.417 0.337 0.605 1.214 61 8 O 1.609 -0.614 25.525 6.819 62 1 H 0.805 0.296 0.732 1.344 63 1 H 0.803 0.338 0.618 1.235 64 8 O 1.607 -0.626 25.809 6.857 65 1 H 0.801 0.350 0.588 1.204 66 1 H 0.805 0.299 0.725 1.338 67 8 O 2.252 -0.661 26.613 6.967 68 1 H 0.921 0.321 0.649 1.260 69 1 H 1.087 0.328 0.627 1.237 70 8 O 1.609 -0.638 26.104 6.896 71 1 H 0.805 0.310 0.690 1.305 72 1 H 0.804 0.334 0.627 1.244 73 8 O 1.608 -0.622 25.708 6.843 74 1 H 0.803 0.339 0.616 1.233 75 1 H 0.806 0.293 0.743 1.354 76 8 O 1.609 -0.678 27.128 7.030 77 1 H 0.818 0.349 0.589 1.205 78 1 H 0.803 0.336 0.624 1.241 79 8 O 2.251 -0.639 26.055 6.894 80 1 H 1.032 0.344 0.589 1.199 81 1 H 0.955 0.327 0.633 1.244 82 8 O 1.608 -0.624 25.761 6.850 83 1 H 0.802 0.345 0.600 1.216 84 1 H 0.806 0.299 0.723 1.335 85 8 O 1.619 -0.623 25.735 6.847 86 1 H 0.802 0.341 0.609 1.226 87 1 H 0.805 0.296 0.733 1.344 88 8 O 1.608 -0.646 26.303 6.922 89 1 H 0.804 0.328 0.642 1.259 90 1 H 0.803 0.330 0.637 1.253 91 19 K 4.476 0.775 152.533 39.130 92 19 K 4.204 0.788 152.334 39.104 Mol. C6AA /au·bohr⁶ : 48324.890159 Mol. C8AA /au·bohr⁸ : 1278544.110901 Mol. α(0) /au : 360.689064 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 8 O 1.890 -- 3 H 0.907 2 H 0.831 2 1 H 0.883 -- 1 O 0.831 3 1 H 0.911 -- 1 O 0.907 4 8 O 1.886 -- 6 H 0.905 5 H 0.820 5 1 H 0.883 -- 4 O 0.820 6 1 H 0.911 -- 4 O 0.905 7 8 O 1.855 -- 9 H 0.913 8 H 0.851 8 1 H 0.888 -- 7 O 0.851 9 1 H 0.911 -- 7 O 0.913 10 8 O 1.922 -- 12 H 0.821 11 H 0.817 11 1 H 0.882 -- 10 O 0.817 12 1 H 0.886 -- 10 O 0.821 13 8 O 1.881 -- 15 H 0.869 14 H 0.811 14 1 H 0.882 -- 13 O 0.811 15 1 H 0.899 -- 13 O 0.869 16 8 O 1.882 -- 17 H 0.842 18 H 0.836 17 1 H 0.888 -- 16 O 0.842 18 1 H 0.891 -- 16 O 0.836 19 8 O 1.866 -- 20 H 0.911 21 H 0.879 20 1 H 0.910 -- 19 O 0.911 21 1 H 0.894 -- 19 O 0.879 22 8 O 1.890 -- 23 H 0.854 24 H 0.817 23 1 H 0.894 -- 22 O 0.854 24 1 H 0.879 -- 22 O 0.817 25 8 O 1.864 -- 26 H 0.848 27 H 0.840 26 1 H 0.892 -- 25 O 0.848 27 1 H 0.892 -- 25 O 0.840 28 8 O 1.872 -- 29 H 0.904 30 H 0.846 29 1 H 0.912 -- 28 O 0.904 30 1 H 0.883 -- 28 O 0.846 31 8 O 1.904 -- 32 H 0.831 33 H 0.808 32 1 H 0.889 -- 31 O 0.831 33 1 H 0.877 -- 31 O 0.808 34 8 O 1.866 -- 35 H 0.861 36 H 0.839 35 1 H 0.893 -- 34 O 0.861 36 1 H 0.887 -- 34 O 0.839 37 8 O 1.882 -- 39 H 0.862 38 H 0.811 38 1 H 0.880 -- 37 O 0.811 39 1 H 0.895 -- 37 O 0.862 40 8 O 1.885 -- 42 H 0.848 41 H 0.834 41 1 H 0.890 -- 40 O 0.834 42 1 H 0.890 -- 40 O 0.848 43 8 O 1.852 -- 44 H 0.913 45 H 0.859 44 1 H 0.911 -- 43 O 0.913 45 1 H 0.896 -- 43 O 0.859 46 8 O 1.864 -- 47 H 0.907 48 H 0.842 47 1 H 0.913 -- 46 O 0.907 48 1 H 0.885 -- 46 O 0.842 49 8 O 1.877 -- 51 H 0.871 50 H 0.800 50 1 H 0.883 -- 49 O 0.800 51 1 H 0.900 -- 49 O 0.871 52 8 O 1.879 -- 54 H 0.906 53 H 0.783 53 1 H 0.880 -- 52 O 0.783 54 1 H 0.913 -- 52 O 0.906 55 8 O 1.855 -- 57 H 0.915 56 H 0.867 56 1 H 0.893 -- 55 O 0.867 57 1 H 0.913 -- 55 O 0.915 58 8 O 1.906 -- 59 H 0.851 60 H 0.817 59 1 H 0.892 -- 58 O 0.851 60 1 H 0.887 -- 58 O 0.817 61 8 O 1.873 -- 62 H 0.907 63 H 0.835 62 1 H 0.912 -- 61 O 0.907 63 1 H 0.886 -- 61 O 0.835 64 8 O 1.902 -- 66 H 0.906 65 H 0.790 65 1 H 0.877 -- 64 O 0.790 66 1 H 0.911 -- 64 O 0.906 67 8 O 1.841 -- 68 H 0.856 69 H 0.854 68 1 H 0.897 -- 67 O 0.856 69 1 H 0.892 -- 67 O 0.854 70 8 O 1.847 -- 71 H 0.888 72 H 0.833 71 1 H 0.903 -- 70 O 0.888 72 1 H 0.888 -- 70 O 0.833 73 8 O 1.869 -- 75 H 0.907 74 H 0.822 74 1 H 0.885 -- 73 O 0.822 75 1 H 0.914 -- 73 O 0.907 76 8 O 1.876 -- 78 H 0.815 77 H 0.807 77 1 H 0.878 -- 76 O 0.807 78 1 H 0.887 -- 76 O 0.815 79 8 O 1.891 -- 81 H 0.880 80 H 0.832 80 1 H 0.881 -- 79 O 0.832 81 1 H 0.893 -- 79 O 0.880 82 8 O 1.881 -- 84 H 0.902 83 H 0.810 83 1 H 0.880 -- 82 O 0.810 84 1 H 0.910 -- 82 O 0.902 85 8 O 1.891 -- 87 H 0.909 86 H 0.810 86 1 H 0.883 -- 85 O 0.810 87 1 H 0.912 -- 85 O 0.909 88 8 O 1.894 -- 89 H 0.842 90 H 0.833 89 1 H 0.892 -- 88 O 0.842 90 1 H 0.891 -- 88 O 0.833 91 19 K 0.413 -- 92 19 K 0.383 -- --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.408 -1.574 -0.119 full: -0.491 -1.002 -0.009 2.837 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 36.292 -5.126 1.434 -1.808 4.257 -37.726 q+dip: 27.417 -16.385 11.191 7.400 9.076 -38.608 full: 26.616 -16.289 11.837 7.821 9.650 -38.453 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 618.6551944 center of mass at/Å : 0.0198057 -0.2343924 -0.0001950 moments of inertia/u·Å² : 0.5866617E+04 0.7468024E+04 0.8862171E+04 rotational constants/cm⁻¹ : 0.2873485E-02 0.2257308E-02 0.1902201E-02 * 68 selected distances # Z # Z value/Å 1 8 O 2 1 H 0.9779796 1 8 O 3 1 H 0.9587642 4 8 O 5 1 H 0.9817900 4 8 O 6 1 H 0.9585725 7 8 O 8 1 H 0.9741696 7 8 O 9 1 H 0.9617342 10 8 O 11 1 H 0.9796668 10 8 O 12 1 H 0.9788345 13 8 O 14 1 H 0.9836997 13 8 O 15 1 H 0.9687758 16 8 O 17 1 H 0.9730080 16 8 O 18 1 H 0.9748064 19 8 O 20 1 H 0.9618058 19 8 O 21 1 H 0.9670996 22 8 O 23 1 H 0.9718942 22 8 O 24 1 H 0.9816637 25 8 O 26 1 H 0.9745920 25 8 O 27 1 H 0.9723411 28 8 O 29 1 H 0.9578147 28 8 O 30 1 H 0.9735257 31 8 O 32 1 H 0.9771025 31 8 O 33 1 H 0.9802151 34 8 O 35 1 H 0.9717284 34 8 O 36 1 H 0.9769340 37 8 O 38 1 H 0.9853235 37 8 O 39 1 H 0.9673128 40 8 O 41 1 H 0.9758140 40 8 O 42 1 H 0.9725357 43 8 O 44 1 H 0.9615589 43 8 O 45 1 H 0.9732880 46 8 O 47 1 H 0.9582144 46 8 O 48 1 H 0.9756790 49 8 O 50 1 H 0.9888820 49 8 O 51 1 H 0.9656764 52 8 O 53 1 H 0.9973685 52 8 O 54 1 H 0.9585243 55 8 O 56 1 H 0.9692333 55 8 O 57 1 H 0.9607515 58 8 O 59 1 H 0.9742048 58 8 O 60 1 H 0.9839024 61 8 O 62 1 H 0.9586111 61 8 O 63 1 H 0.9776461 64 8 O 65 1 H 0.9934113 64 8 O 66 1 H 0.9586080 67 8 O 68 1 H 0.9697118 67 8 O 69 1 H 0.9712165 70 8 O 71 1 H 0.9626702 70 8 O 72 1 H 0.9753868 73 8 O 74 1 H 0.9824843 73 8 O 75 1 H 0.9576146 (min) 76 8 O 77 1 H 0.9774926 76 8 O 78 1 H 0.9809078 79 8 O 80 1 H 0.9756700 79 8 O 81 1 H 0.9651075 82 8 O 83 1 H 0.9834469 82 8 O 84 1 H 0.9577904 85 8 O 86 1 H 0.9872318 85 8 O 87 1 H 0.9588983 88 8 O 89 1 H 0.9722421 88 8 O 90 1 H 0.9763309 34 8 O 91 19 K 2.5132538 (max) 43 8 O 91 19 K 2.3491241 55 8 O 91 19 K 2.4602465 79 8 O 91 19 K 2.3682838 7 8 O 92 19 K 2.3792419 19 8 O 92 19 K 2.5082977 58 8 O 92 19 K 2.4565076 67 8 O 92 19 K 2.3141522 * 2 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 8 O 60 0.9724878 0.9973685 0.9576146 8 O 19 K 8 2.4186384 2.5132538 2.3141522 optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -152.449615305527 Eh | | GRADIENT NORM 0.000714248150 Eh/α | | HOMO-LUMO GAP 6.043525619827 eV | ------------------------------------------------- ------------------------------------------------- | Molecular Dynamics | ------------------------------------------------- trajectories on xtb.trj or xtb.trj. MD time /ps : 100.00 dt /fs : 1.00 SCC accuracy : 2.00 temperature /K : 293.15 max steps :100000 block length (av.) : 5000 dumpstep(trj) /fs : 100.00 100 dumpstep(coords)/fs: 1000.00 1000 H atoms mass (amu) : 4 # deg. of freedom : 276 SHAKE off Berendsen THERMOSTAT on time (ps) Ekin T Etot 0 0.00 0.00000 0.3788 0. 0. -152.07085 est. speed 200 0.80 -151.55852 0.1017 286. 297. -152.21554 400 1.60 -151.93704 0.1135 298. 332. -152.20220 600 2.40 -152.06291 0.1121 303. 328. -152.21646 800 3.20 -152.12583 0.1198 304. 350. -152.19520 1000 4.00 -152.16299 0.1044 306. 305. -152.21021 1200 4.80 -152.18801 0.1027 306. 300. -152.21579 block / : -152.31502 307. drift: 0.99D+02 Tbath : 298. 1400 5.60 -152.20647 0.1062 306. 310. -152.21019 . 300. -152.15208