----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 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 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, C. Hölzer A. Katbashev, 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 2023/03/09 at 12:33:59.335 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111222222211111111111111111111112222211111111112 222 # atoms in fragment 1/2: 58 17 fragment masses (1/2) : 711.24 188.04 CMA distance (Bohr) : 14.243 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | 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 benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 238 : : 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 : ................................................... iter E dE RMSdq gap omega full diag 1 -131.9005694 -0.131901E+03 0.719E+00 2.04 0.0 T 2 -131.3786152 0.521954E+00 0.837E+00 1.07 1.0 T 3 -133.1831191 -0.180450E+01 0.348E+00 1.05 1.0 T 4 -133.1649179 0.182012E-01 0.228E+00 1.19 1.0 T 5 -133.2347402 -0.698224E-01 0.122E+00 1.28 1.0 T 6 -133.2760411 -0.413009E-01 0.554E-01 1.18 1.0 T 7 -133.2745692 0.147190E-02 0.313E-01 1.10 1.0 T 8 -133.2775520 -0.298276E-02 0.207E-01 1.15 1.0 T 9 -133.2773391 0.212909E-03 0.157E-01 1.17 1.0 T 10 -133.2777756 -0.436554E-03 0.119E-01 1.17 1.0 T 11 -133.2779209 -0.145231E-03 0.689E-02 1.16 1.0 T 12 -133.2779656 -0.447146E-04 0.444E-02 1.17 1.0 T 13 -133.2779921 -0.264921E-04 0.194E-02 1.18 1.0 T 14 -133.2779985 -0.638826E-05 0.975E-03 1.18 1.2 T 15 -133.2779992 -0.688278E-06 0.711E-03 1.18 1.6 T 16 -133.2779992 -0.256139E-07 0.485E-03 1.18 2.4 T 17 -133.2779995 -0.346813E-06 0.292E-03 1.18 4.0 T 18 -133.2779996 -0.686210E-07 0.190E-03 1.18 6.1 T 19 -133.2779996 -0.192579E-07 0.104E-03 1.18 11.1 T 20 -133.2779996 -0.227596E-07 0.425E-04 1.18 27.1 T 21 -133.2779996 -0.277299E-08 0.192E-04 1.18 60.3 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8690575 -23.6483 ... ... ... ... 113 2.0000 -0.4333519 -11.7921 114 2.0000 -0.4279477 -11.6450 115 2.0000 -0.4232345 -11.5168 116 2.0000 -0.4224132 -11.4944 117 2.0000 -0.4211269 -11.4594 118 2.0000 -0.4180009 -11.3744 119 2.0000 -0.4151311 -11.2963 (HOMO) 120 -0.3719001 -10.1199 (LUMO) 121 -0.3494411 -9.5088 122 -0.3261994 -8.8763 123 -0.3215080 -8.7487 124 -0.3100764 -8.4376 ... ... ... 233 1.4016074 38.1397 ------------------------------------------------------------- HL-Gap 0.0432310 Eh 1.1764 eV Fermi-level -0.3934919 Eh -10.7075 eV SCC (total) 0 d, 0 h, 0 min, 0.241 sec SCC setup ... 0 min, 0.003 sec ( 1.130%) Dispersion ... 0 min, 0.002 sec ( 0.832%) classical contributions ... 0 min, 0.000 sec ( 0.083%) integral evaluation ... 0 min, 0.009 sec ( 3.541%) iterations ... 0 min, 0.199 sec ( 82.318%) molecular gradient ... 0 min, 0.028 sec ( 11.563%) printout ... 0 min, 0.001 sec ( 0.512%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.700524617233 Eh :: :: total w/o Gsasa/hb -131.653036053635 Eh :: :: gradient norm 0.092053790264 Eh/a0 :: :: HOMO-LUMO gap 1.176374515349 eV :: ::.................................................:: :: SCC energy -133.277999636143 Eh :: :: -> isotropic ES 0.291808360545 Eh :: :: -> anisotropic ES -0.023852685301 Eh :: :: -> anisotropic XC 0.069984791534 Eh :: :: -> dispersion -0.111554758615 Eh :: :: -> Gsolv -0.125003499017 Eh :: :: -> Gelec -0.077514935419 Eh :: :: -> Gsasa -0.052012443470 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.573966935107 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000013 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 225 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-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 9.9344788074156830E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010047 0.010136 0.010217 0.010321 0.010461 0.010498 0.010605 0.010748 0.010826 0.010985 0.011193 Highest eigenvalues 2.077925 2.085056 2.148096 2.214489 2.226908 2.230229 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.2779996 -0.133278E+03 0.897E-05 1.18 0.0 T 2 -133.2779996 0.767386E-11 0.105E-04 1.18 110.5 T 3 -133.2779996 -0.125510E-09 0.608E-05 1.18 189.9 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.028 sec * total energy : -131.7005246 Eh change -0.6048140E-09 Eh gradient norm : 0.0920539 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4010695 α lambda -0.2029315E-01 maximum displ.: 0.1237882 α in ANC's #48, #49, #53, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.3634155 -0.133363E+03 0.280E-01 1.24 0.0 T 2 -133.3607916 0.262395E-02 0.496E-01 1.27 1.0 T 3 -133.3647381 -0.394652E-02 0.130E-01 1.27 1.0 T 4 -133.3647696 -0.315066E-04 0.844E-02 1.28 1.0 T 5 -133.3647668 0.280229E-05 0.310E-02 1.28 1.0 T 6 -133.3647931 -0.262553E-04 0.183E-02 1.29 1.0 T 7 -133.3647938 -0.758327E-06 0.665E-03 1.29 1.7 T 8 -133.3647941 -0.309574E-06 0.508E-03 1.29 2.3 T 9 -133.3647944 -0.233109E-06 0.320E-03 1.28 3.6 T 10 -133.3647944 -0.409267E-07 0.242E-03 1.28 4.8 T 11 -133.3647944 -0.449091E-07 0.161E-03 1.29 7.2 T 12 -133.3647945 -0.170319E-07 0.115E-03 1.29 10.1 T 13 -133.3647945 -0.109710E-07 0.524E-04 1.29 22.0 T 14 -133.3647945 0.147344E-08 0.474E-04 1.29 24.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -131.7148452 Eh change -0.1432056E-01 Eh gradient norm : 0.0419009 Eh/α predicted -0.1185547E-01 ( -17.21%) displ. norm : 0.5208073 α lambda -0.1113027E-01 maximum displ.: 0.2589147 α in ANC's #34, #48, #49, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.4259516 -0.133426E+03 0.340E-01 1.30 0.0 T 2 -133.4229773 0.297424E-02 0.611E-01 1.34 1.0 T 3 -133.4275687 -0.459135E-02 0.145E-01 1.34 1.0 T 4 -133.4276085 -0.398614E-04 0.843E-02 1.34 1.0 T 5 -133.4276062 0.231571E-05 0.302E-02 1.33 1.0 T 6 -133.4276280 -0.217550E-04 0.167E-02 1.34 1.0 T 7 -133.4276288 -0.792161E-06 0.681E-03 1.34 1.7 T 8 -133.4276289 -0.132749E-06 0.502E-03 1.34 2.3 T 9 -133.4276292 -0.296200E-06 0.390E-03 1.34 3.0 T 10 -133.4276292 -0.556004E-07 0.260E-03 1.34 4.4 T 11 -133.4276293 -0.561058E-07 0.170E-03 1.34 6.8 T 12 -133.4276293 -0.271241E-07 0.105E-03 1.34 11.0 T 13 -133.4276293 -0.154008E-07 0.547E-04 1.34 21.1 T 14 -133.4276293 -0.432016E-08 0.431E-04 1.34 26.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -131.7189044 Eh change -0.4059229E-02 Eh gradient norm : 0.0362932 Eh/α predicted -0.7074633E-02 ( 74.29%) displ. norm : 0.3706971 α lambda -0.6438119E-02 maximum displ.: 0.1198110 α in ANC's #35, #15, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.4358689 -0.133436E+03 0.249E-01 1.36 0.0 T 2 -133.4358156 0.532659E-04 0.297E-01 1.38 1.0 T 3 -133.4361078 -0.292152E-03 0.965E-02 1.38 1.0 T 4 -133.4360979 0.992377E-05 0.818E-02 1.38 1.0 T 5 -133.4361280 -0.301706E-04 0.183E-02 1.38 1.0 T 6 -133.4361310 -0.301215E-05 0.103E-02 1.38 1.1 T 7 -133.4361315 -0.470536E-06 0.512E-03 1.38 2.3 T 8 -133.4361316 -0.109001E-06 0.341E-03 1.38 3.4 T 9 -133.4361317 -0.949943E-07 0.192E-03 1.38 6.0 T 10 -133.4361317 -0.132879E-07 0.110E-03 1.38 10.5 T 11 -133.4361317 -0.714627E-08 0.800E-04 1.38 14.4 T 12 -133.4361317 -0.211514E-09 0.595E-04 1.38 19.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.028 sec * total energy : -131.7209692 Eh change -0.2064750E-02 Eh gradient norm : 0.0283112 Eh/α predicted -0.3661410E-02 ( 77.33%) displ. norm : 0.2086566 α lambda -0.2556196E-02 maximum displ.: 0.0846323 α in ANC's #18, #14, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.4200460 -0.133420E+03 0.101E-01 1.38 0.0 T 2 -133.4199866 0.594624E-04 0.113E-01 1.40 1.0 T 3 -133.4201140 -0.127385E-03 0.601E-02 1.39 1.0 T 4 -133.4201094 0.454159E-05 0.340E-02 1.39 1.0 T 5 -133.4201265 -0.170903E-04 0.125E-02 1.39 1.0 T 6 -133.4201301 -0.354737E-05 0.529E-03 1.39 2.2 T 7 -133.4201302 -0.133742E-06 0.248E-03 1.39 4.6 T 8 -133.4201302 -0.526028E-07 0.124E-03 1.39 9.3 T 9 -133.4201303 -0.158848E-07 0.953E-04 1.39 12.1 T 10 -133.4201303 -0.333898E-08 0.559E-04 1.39 20.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7224341 Eh change -0.1464924E-02 Eh gradient norm : 0.0095790 Eh/α predicted -0.1333746E-02 ( -8.95%) displ. norm : 0.2720580 α lambda -0.1114528E-02 maximum displ.: 0.1070642 α in ANC's #15, #18, #35, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.4183454 -0.133418E+03 0.678E-02 1.37 0.0 T 2 -133.4183482 -0.287613E-05 0.514E-02 1.37 1.0 T 3 -133.4183525 -0.422657E-05 0.415E-02 1.36 1.0 T 4 -133.4183600 -0.752944E-05 0.357E-02 1.36 1.0 T 5 -133.4183642 -0.420763E-05 0.438E-03 1.36 2.6 T 6 -133.4183644 -0.225935E-06 0.252E-03 1.36 4.6 T 7 -133.4183645 -0.425416E-07 0.154E-03 1.36 7.5 T 8 -133.4183645 0.112996E-07 0.147E-03 1.36 7.9 T 9 -133.4183645 -0.465623E-07 0.810E-04 1.36 14.2 T 10 -133.4183645 -0.416873E-08 0.606E-04 1.36 19.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -131.7231493 Eh change -0.7152142E-03 Eh gradient norm : 0.0069485 Eh/α predicted -0.5985130E-03 ( -16.32%) displ. norm : 0.3496042 α lambda -0.7292258E-03 maximum displ.: 0.1396227 α in ANC's #18, #15, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.4216632 -0.133422E+03 0.755E-02 1.36 0.0 T 2 -133.4216404 0.227981E-04 0.103E-01 1.38 1.0 T 3 -133.4217013 -0.609209E-04 0.377E-02 1.38 1.0 T 4 -133.4216956 0.570899E-05 0.280E-02 1.37 1.0 T 5 -133.4217030 -0.741106E-05 0.993E-03 1.37 1.2 T 6 -133.4217040 -0.970456E-06 0.385E-03 1.37 3.0 T 7 -133.4217040 -0.398904E-07 0.215E-03 1.38 5.4 T 8 -133.4217040 -0.753084E-08 0.164E-03 1.37 7.0 T 9 -133.4217040 -0.236423E-07 0.124E-03 1.37 9.3 T 10 -133.4217040 -0.805920E-08 0.779E-04 1.37 14.8 T 11 -133.4217041 -0.519799E-08 0.488E-04 1.37 23.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7236675 Eh change -0.5182033E-03 Eh gradient norm : 0.0066487 Eh/α predicted -0.4091782E-03 ( -21.04%) displ. norm : 0.3415226 α lambda -0.4960118E-03 maximum displ.: 0.1302609 α in ANC's #14, #18, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.4252410 -0.133425E+03 0.737E-02 1.38 0.0 T 2 -133.4252417 -0.673847E-06 0.830E-02 1.38 1.0 T 3 -133.4252602 -0.184946E-04 0.380E-02 1.38 1.0 T 4 -133.4252587 0.148355E-05 0.278E-02 1.37 1.0 T 5 -133.4252622 -0.354524E-05 0.803E-03 1.37 1.4 T 6 -133.4252627 -0.491084E-06 0.401E-03 1.37 2.9 T 7 -133.4252628 -0.268737E-07 0.216E-03 1.37 5.4 T 8 -133.4252628 -0.263859E-07 0.145E-03 1.37 7.9 T 9 -133.4252628 -0.120363E-07 0.120E-03 1.37 9.6 T 10 -133.4252628 -0.555033E-08 0.692E-04 1.37 16.7 T 11 -133.4252628 -0.275111E-08 0.507E-04 1.37 22.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7240224 Eh change -0.3549353E-03 Eh gradient norm : 0.0049947 Eh/α predicted -0.2769420E-03 ( -21.97%) displ. norm : 0.3245766 α lambda -0.3417031E-03 maximum displ.: 0.1381047 α in ANC's #14, #18, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.4283021 -0.133428E+03 0.683E-02 1.38 0.0 T 2 -133.4283064 -0.433170E-05 0.619E-02 1.38 1.0 T 3 -133.4283121 -0.565434E-05 0.438E-02 1.38 1.0 T 4 -133.4283134 -0.128337E-05 0.186E-02 1.38 1.0 T 5 -133.4283157 -0.234110E-05 0.614E-03 1.38 1.9 T 6 -133.4283159 -0.203133E-06 0.283E-03 1.38 4.1 T 7 -133.4283159 -0.361509E-07 0.227E-03 1.38 5.1 T 8 -133.4283160 -0.253462E-07 0.122E-03 1.38 9.4 T 9 -133.4283160 -0.758692E-08 0.963E-04 1.38 12.0 T 10 -133.4283160 -0.728775E-08 0.722E-04 1.38 16.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7242668 Eh change -0.2443553E-03 Eh gradient norm : 0.0044245 Eh/α predicted -0.1888544E-03 ( -22.71%) displ. norm : 0.3016962 α lambda -0.2413336E-03 maximum displ.: 0.1284077 α in ANC's #14, #13, #18, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.4292177 -0.133429E+03 0.658E-02 1.39 0.0 T 2 -133.4292245 -0.676745E-05 0.471E-02 1.39 1.0 T 3 -133.4292238 0.617426E-06 0.479E-02 1.38 1.0 T 4 -133.4292279 -0.405544E-05 0.111E-02 1.38 1.0 T 5 -133.4292296 -0.167559E-05 0.690E-03 1.38 1.7 T 6 -133.4292299 -0.312435E-06 0.287E-03 1.38 4.0 T 7 -133.4292299 -0.407177E-07 0.199E-03 1.38 5.8 T 8 -133.4292300 -0.296084E-07 0.129E-03 1.38 8.9 T 9 -133.4292300 -0.793921E-08 0.956E-04 1.38 12.1 T 10 -133.4292300 -0.740695E-08 0.679E-04 1.38 17.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7244348 Eh change -0.1680413E-03 Eh gradient norm : 0.0039364 Eh/α predicted -0.1316559E-03 ( -21.65%) displ. norm : 0.2457592 α lambda -0.1522493E-03 maximum displ.: 0.0976165 α in ANC's #14, #13, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.4289568 -0.133429E+03 0.576E-02 1.39 0.0 T 2 -133.4289570 -0.152527E-06 0.443E-02 1.39 1.0 T 3 -133.4289605 -0.350291E-05 0.327E-02 1.39 1.0 T 4 -133.4289638 -0.331728E-05 0.179E-02 1.39 1.0 T 5 -133.4289653 -0.153021E-05 0.555E-03 1.39 2.1 T 6 -133.4289655 -0.117692E-06 0.322E-03 1.39 3.6 T 7 -133.4289655 -0.174899E-07 0.155E-03 1.39 7.5 T 8 -133.4289655 -0.167804E-07 0.110E-03 1.39 10.5 T 9 -133.4289655 -0.635910E-08 0.906E-04 1.39 12.7 T 10 -133.4289655 -0.385253E-08 0.530E-04 1.39 21.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7245406 Eh change -0.1057679E-03 Eh gradient norm : 0.0029539 Eh/α predicted -0.8072272E-04 ( -23.68%) displ. norm : 0.1979325 α lambda -0.1036124E-03 maximum displ.: 0.0742041 α in ANC's #4, #13, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.4286595 -0.133429E+03 0.499E-02 1.39 0.0 T 2 -133.4286594 0.985174E-07 0.420E-02 1.39 1.0 T 3 -133.4286643 -0.487557E-05 0.236E-02 1.39 1.0 T 4 -133.4286644 -0.131319E-06 0.185E-02 1.39 1.0 T 5 -133.4286659 -0.143457E-05 0.406E-03 1.39 2.8 T 6 -133.4286659 -0.626391E-07 0.269E-03 1.39 4.3 T 7 -133.4286660 -0.125707E-07 0.120E-03 1.39 9.6 T 8 -133.4286660 -0.962731E-08 0.911E-04 1.39 12.7 T 9 -133.4286660 -0.436376E-08 0.671E-04 1.39 17.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7246138 Eh change -0.7323351E-04 Eh gradient norm : 0.0024584 Eh/α predicted -0.5383637E-04 ( -26.49%) displ. norm : 0.1778712 α lambda -0.7937803E-04 maximum displ.: 0.0710791 α in ANC's #4, #5, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.4284753 -0.133428E+03 0.434E-02 1.39 0.0 T 2 -133.4284762 -0.875210E-06 0.361E-02 1.39 1.0 T 3 -133.4284794 -0.313889E-05 0.190E-02 1.39 1.0 T 4 -133.4284792 0.115215E-06 0.132E-02 1.39 1.0 T 5 -133.4284800 -0.717665E-06 0.226E-03 1.39 5.1 T 6 -133.4284800 -0.292199E-07 0.175E-03 1.39 6.6 T 7 -133.4284800 -0.171884E-07 0.108E-03 1.39 10.7 T 8 -133.4284800 -0.586107E-08 0.672E-04 1.39 17.2 T 9 -133.4284800 -0.250984E-08 0.611E-04 1.39 18.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7246700 Eh change -0.5617559E-04 Eh gradient norm : 0.0026473 Eh/α predicted -0.4094640E-04 ( -27.11%) displ. norm : 0.1673366 α lambda -0.6223831E-04 maximum displ.: 0.0670687 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.4284079 -0.133428E+03 0.389E-02 1.39 0.0 T 2 -133.4284072 0.697906E-06 0.357E-02 1.39 1.0 T 3 -133.4284115 -0.427360E-05 0.189E-02 1.39 1.0 T 4 -133.4284112 0.296265E-06 0.203E-02 1.39 1.0 T 5 -133.4284123 -0.111089E-05 0.308E-03 1.39 3.8 T 6 -133.4284124 -0.745027E-07 0.133E-03 1.39 8.7 T 7 -133.4284124 -0.123916E-08 0.842E-04 1.39 13.7 T 8 -133.4284124 -0.614142E-08 0.664E-04 1.39 17.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.7247140 Eh change -0.4402914E-04 Eh gradient norm : 0.0023437 Eh/α predicted -0.3199516E-04 ( -27.33%) displ. norm : 0.1583583 α lambda -0.4998421E-04 maximum displ.: 0.0624773 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.4288312 -0.133429E+03 0.326E-02 1.39 0.0 T 2 -133.4288291 0.202032E-05 0.307E-02 1.39 1.0 T 3 -133.4288334 -0.424874E-05 0.200E-02 1.39 1.0 T 4 -133.4288341 -0.692485E-06 0.155E-02 1.39 1.0 T 5 -133.4288347 -0.616288E-06 0.265E-03 1.39 4.4 T 6 -133.4288348 -0.900146E-07 0.131E-03 1.39 8.8 T 7 -133.4288348 -0.564054E-08 0.897E-04 1.39 12.9 T 8 -133.4288348 -0.484911E-08 0.562E-04 1.39 20.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7247499 Eh change -0.3587134E-04 Eh gradient norm : 0.0020540 Eh/α predicted -0.2562187E-04 ( -28.57%) displ. norm : 0.1512739 α lambda -0.4139128E-04 maximum displ.: 0.0605797 α in ANC's #11, #4, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.4291003 -0.133429E+03 0.293E-02 1.39 0.0 T 2 -133.4290990 0.133674E-05 0.289E-02 1.39 1.0 T 3 -133.4291017 -0.271086E-05 0.174E-02 1.39 1.0 T 4 -133.4291018 -0.683658E-07 0.129E-02 1.39 1.0 T 5 -133.4291024 -0.568236E-06 0.236E-03 1.39 4.9 T 6 -133.4291024 -0.395830E-07 0.118E-03 1.39 9.8 T 7 -133.4291024 -0.813912E-09 0.828E-04 1.39 13.9 T 8 -133.4291024 -0.459980E-08 0.545E-04 1.39 21.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7247805 Eh change -0.3059520E-04 Eh gradient norm : 0.0018406 Eh/α predicted -0.2117011E-04 ( -30.81%) displ. norm : 0.2391771 α lambda -0.3865585E-04 maximum displ.: 0.0988775 α in ANC's #11, #4, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.4294635 -0.133429E+03 0.464E-02 1.39 0.0 T 2 -133.4294631 0.403664E-06 0.399E-02 1.39 1.0 T 3 -133.4294658 -0.262145E-05 0.273E-02 1.39 1.0 T 4 -133.4294663 -0.579707E-06 0.158E-02 1.39 1.0 T 5 -133.4294671 -0.806874E-06 0.315E-03 1.39 3.7 T 6 -133.4294672 -0.451610E-07 0.223E-03 1.39 5.2 T 7 -133.4294672 -0.150787E-07 0.119E-03 1.39 9.7 T 8 -133.4294672 -0.757240E-08 0.946E-04 1.39 12.2 T 9 -133.4294672 -0.326435E-08 0.587E-04 1.39 19.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7248162 Eh change -0.3568574E-04 Eh gradient norm : 0.0022460 Eh/α predicted -0.1982093E-04 ( -44.46%) displ. norm : 0.0969544 α lambda -0.2422099E-04 maximum displ.: 0.0421216 α in ANC's #3, #11, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.4294873 -0.133429E+03 0.205E-02 1.39 0.0 T 2 -133.4294868 0.537475E-06 0.160E-02 1.39 1.0 T 3 -133.4294870 -0.192973E-06 0.135E-02 1.39 1.0 T 4 -133.4294880 -0.984099E-06 0.853E-03 1.39 1.4 T 5 -133.4294882 -0.247314E-06 0.156E-03 1.39 7.4 T 6 -133.4294882 -0.174867E-07 0.934E-04 1.39 12.4 T 7 -133.4294882 -0.201305E-08 0.600E-04 1.39 19.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -131.7248365 Eh change -0.2031382E-04 Eh gradient norm : 0.0016434 Eh/α predicted -0.1222924E-04 ( -39.80%) displ. norm : 0.3262340 α lambda -0.5138472E-04 maximum displ.: 0.1429293 α in ANC's #3, #11, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.4294309 -0.133429E+03 0.723E-02 1.39 0.0 T 2 -133.4294236 0.733754E-05 0.571E-02 1.39 1.0 T 3 -133.4294269 -0.335713E-05 0.505E-02 1.39 1.0 T 4 -133.4294407 -0.138129E-04 0.298E-02 1.39 1.0 T 5 -133.4294438 -0.309570E-05 0.620E-03 1.39 1.9 T 6 -133.4294442 -0.344512E-06 0.332E-03 1.39 3.5 T 7 -133.4294442 -0.199035E-07 0.194E-03 1.39 5.9 T 8 -133.4294442 -0.238748E-07 0.145E-03 1.39 8.0 T 9 -133.4294442 -0.889375E-08 0.964E-04 1.39 12.0 T 10 -133.4294442 -0.415579E-08 0.560E-04 1.39 20.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7248775 Eh change -0.4095246E-04 Eh gradient norm : 0.0025917 Eh/α predicted -0.2690911E-04 ( -34.29%) displ. norm : 0.1000841 α lambda -0.1973687E-04 maximum displ.: 0.0460595 α in ANC's #3, #4, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.4295061 -0.133430E+03 0.207E-02 1.39 0.0 T 2 -133.4295063 -0.213413E-06 0.128E-02 1.39 1.0 T 3 -133.4295059 0.393546E-06 0.129E-02 1.39 1.0 T 4 -133.4295064 -0.515595E-06 0.352E-03 1.39 3.3 T 5 -133.4295065 -0.765677E-07 0.118E-03 1.39 9.8 T 6 -133.4295065 0.195141E-08 0.768E-04 1.39 15.0 T 7 -133.4295065 -0.498099E-08 0.646E-04 1.39 17.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7248943 Eh change -0.1685276E-04 Eh gradient norm : 0.0021536 Eh/α predicted -0.9969527E-05 ( -40.84%) displ. norm : 0.2345295 α lambda -0.5115476E-04 maximum displ.: 0.1082836 α in ANC's #3, #1, #4, ... * RMSD in coord.: 0.3944469 α energy gain -0.2436969E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9108383172264187E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010055 0.010169 0.010223 0.010320 0.010529 0.010611 0.010675 0.010824 0.010995 0.011202 0.011297 Highest eigenvalues 2.181183 2.186352 2.253376 2.289640 2.325500 2.397763 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.4299735 -0.133430E+03 0.497E-02 1.39 0.0 T 2 -133.4299745 -0.103754E-05 0.307E-02 1.39 1.0 T 3 -133.4299733 0.123489E-05 0.295E-02 1.39 1.0 T 4 -133.4299749 -0.165035E-05 0.115E-02 1.39 1.0 T 5 -133.4299754 -0.527317E-06 0.271E-03 1.39 4.3 T 6 -133.4299755 -0.786292E-08 0.162E-03 1.39 7.1 T 7 -133.4299755 -0.245076E-07 0.120E-03 1.39 9.7 T 8 -133.4299755 -0.555801E-08 0.732E-04 1.39 15.8 T 9 -133.4299755 -0.181481E-08 0.533E-04 1.39 21.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7249320 Eh change -0.3764050E-04 Eh gradient norm : 0.0016772 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0372960 α lambda -0.2744356E-05 maximum displ.: 0.0226971 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.4302989 -0.133430E+03 0.104E-02 1.39 0.0 T 2 -133.4302986 0.236517E-06 0.101E-02 1.39 1.1 T 3 -133.4302992 -0.589601E-06 0.646E-03 1.39 1.8 T 4 -133.4302993 -0.111304E-06 0.438E-03 1.39 2.6 T 5 -133.4302994 -0.559523E-07 0.103E-03 1.39 11.2 T 6 -133.4302994 -0.157569E-07 0.597E-04 1.39 19.3 T 7 -133.4302994 -0.145354E-08 0.311E-04 1.39 37.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -131.7249446 Eh change -0.1268058E-04 Eh gradient norm : 0.0008942 Eh/α predicted -0.6080608E-05 ( -52.05%) displ. norm : 0.0927917 α lambda -0.1945020E-04 maximum displ.: 0.0536309 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.4304614 -0.133430E+03 0.222E-02 1.39 0.0 T 2 -133.4304614 -0.240902E-07 0.186E-02 1.39 1.0 T 3 -133.4304622 -0.852498E-06 0.136E-02 1.39 1.0 T 4 -133.4304626 -0.345621E-06 0.965E-03 1.39 1.2 T 5 -133.4304630 -0.406247E-06 0.200E-03 1.39 5.8 T 6 -133.4304630 -0.374191E-07 0.110E-03 1.39 10.5 T 7 -133.4304630 -0.577492E-08 0.917E-04 1.39 12.6 T 8 -133.4304630 -0.345764E-08 0.475E-04 1.39 24.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7249629 Eh change -0.1823103E-04 Eh gradient norm : 0.0020411 Eh/α predicted -0.9762468E-05 ( -46.45%) displ. norm : 0.1052310 α lambda -0.2707869E-04 maximum displ.: 0.0594559 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.4301656 -0.133430E+03 0.217E-02 1.39 0.0 T 2 -133.4301663 -0.651086E-06 0.132E-02 1.39 1.0 T 3 -133.4301654 0.898879E-06 0.138E-02 1.39 1.0 T 4 -133.4301665 -0.116001E-05 0.366E-03 1.39 3.2 T 5 -133.4301668 -0.242106E-06 0.247E-03 1.39 4.7 T 6 -133.4301668 -0.159447E-07 0.970E-04 1.39 11.9 T 7 -133.4301668 -0.428062E-08 0.642E-04 1.39 18.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7249800 Eh change -0.1715438E-04 Eh gradient norm : 0.0023244 Eh/α predicted -0.1368940E-04 ( -20.20%) displ. norm : 0.1123253 α lambda -0.2354087E-04 maximum displ.: 0.0615634 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.4297066 -0.133430E+03 0.245E-02 1.39 0.0 T 2 -133.4297061 0.505074E-06 0.219E-02 1.39 1.0 T 3 -133.4297072 -0.109588E-05 0.158E-02 1.39 1.0 T 4 -133.4297075 -0.358756E-06 0.857E-03 1.39 1.3 T 5 -133.4297079 -0.382956E-06 0.217E-03 1.39 5.3 T 6 -133.4297079 -0.321719E-07 0.108E-03 1.39 10.7 T 7 -133.4297079 -0.302515E-08 0.767E-04 1.39 15.1 T 8 -133.4297079 -0.322959E-08 0.496E-04 1.39 23.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7249998 Eh change -0.1974181E-04 Eh gradient norm : 0.0018726 Eh/α predicted -0.1192440E-04 ( -39.60%) displ. norm : 0.3417616 α lambda -0.4370322E-04 maximum displ.: 0.1836150 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.4283975 -0.133428E+03 0.756E-02 1.39 0.0 T 2 -133.4283913 0.621111E-05 0.664E-02 1.40 1.0 T 3 -133.4284011 -0.975614E-05 0.488E-02 1.40 1.0 T 4 -133.4284055 -0.447113E-05 0.260E-02 1.39 1.0 T 5 -133.4284087 -0.316792E-05 0.653E-03 1.40 1.8 T 6 -133.4284090 -0.259026E-06 0.319E-03 1.40 3.6 T 7 -133.4284090 -0.253802E-07 0.223E-03 1.40 5.2 T 8 -133.4284090 -0.272919E-07 0.139E-03 1.40 8.3 T 9 -133.4284090 -0.658707E-08 0.108E-03 1.40 10.7 T 10 -133.4284090 -0.449663E-08 0.583E-04 1.40 19.8 T 11 -133.4284090 -0.401278E-08 0.193E-04 1.40 60.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -131.7250434 Eh change -0.4362197E-04 Eh gradient norm : 0.0018843 Eh/α predicted -0.2303490E-04 ( -47.19%) displ. norm : 0.2488318 α lambda -0.2817691E-04 maximum displ.: 0.1257548 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.4285154 -0.133429E+03 0.545E-02 1.39 0.0 T 2 -133.4285148 0.606761E-06 0.378E-02 1.40 1.0 T 3 -133.4285095 0.534925E-05 0.421E-02 1.40 1.0 T 4 -133.4285183 -0.879253E-05 0.132E-02 1.40 1.0 T 5 -133.4285192 -0.930844E-06 0.444E-03 1.40 2.6 T 6 -133.4285193 -0.804259E-07 0.227E-03 1.40 5.1 T 7 -133.4285193 -0.198724E-07 0.143E-03 1.40 8.1 T 8 -133.4285193 -0.102181E-07 0.917E-04 1.40 12.6 T 9 -133.4285193 -0.283029E-08 0.772E-04 1.40 14.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7250776 Eh change -0.3418946E-04 Eh gradient norm : 0.0018378 Eh/α predicted -0.1447827E-04 ( -57.65%) displ. norm : 0.3383777 α lambda -0.4517346E-04 maximum displ.: 0.1572638 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.4288410 -0.133429E+03 0.748E-02 1.39 0.0 T 2 -133.4288427 -0.172577E-05 0.459E-02 1.40 1.0 T 3 -133.4288292 0.134903E-04 0.544E-02 1.40 1.0 T 4 -133.4288449 -0.156911E-04 0.790E-03 1.40 1.5 T 5 -133.4288456 -0.716418E-06 0.519E-03 1.40 2.2 T 6 -133.4288457 -0.390901E-07 0.317E-03 1.40 3.6 T 7 -133.4288457 -0.539156E-07 0.177E-03 1.40 6.5 T 8 -133.4288457 -0.122121E-07 0.117E-03 1.40 9.9 T 9 -133.4288457 -0.522607E-08 0.989E-04 1.40 11.7 T 10 -133.4288457 -0.473634E-08 0.495E-04 1.40 23.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7251284 Eh change -0.5081230E-04 Eh gradient norm : 0.0021106 Eh/α predicted -0.2373953E-04 ( -53.28%) displ. norm : 0.2582058 α lambda -0.4717570E-04 maximum displ.: 0.1179148 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.4287066 -0.133429E+03 0.578E-02 1.40 0.0 T 2 -133.4287079 -0.126088E-05 0.336E-02 1.40 1.0 T 3 -133.4286956 0.122541E-04 0.288E-02 1.40 1.0 T 4 -133.4287086 -0.129903E-04 0.700E-03 1.40 1.7 T 5 -133.4287093 -0.645000E-06 0.379E-03 1.40 3.0 T 6 -133.4287093 -0.206554E-07 0.236E-03 1.40 4.9 T 7 -133.4287093 -0.422397E-07 0.122E-03 1.40 9.5 T 8 -133.4287093 -0.770700E-08 0.863E-04 1.40 13.4 T 9 -133.4287093 -0.176090E-08 0.716E-04 1.40 16.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7251676 Eh change -0.3920545E-04 Eh gradient norm : 0.0019173 Eh/α predicted -0.2516122E-04 ( -35.82%) displ. norm : 0.6493603 α lambda -0.7259926E-04 maximum displ.: 0.2990451 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.4267299 -0.133427E+03 0.145E-01 1.40 0.0 T 2 -133.4267387 -0.880886E-05 0.856E-02 1.40 1.0 T 3 -133.4266994 0.393427E-04 0.986E-02 1.40 1.0 T 4 -133.4267425 -0.431889E-04 0.153E-02 1.40 1.0 T 5 -133.4267454 -0.288552E-05 0.738E-03 1.40 1.6 T 6 -133.4267454 0.358092E-07 0.493E-03 1.40 2.3 T 7 -133.4267456 -0.233086E-06 0.281E-03 1.40 4.1 T 8 -133.4267457 -0.360261E-07 0.241E-03 1.40 4.8 T 9 -133.4267457 -0.331864E-07 0.174E-03 1.40 6.6 T 10 -133.4267457 -0.158198E-07 0.974E-04 1.40 11.9 T 11 -133.4267457 -0.617206E-08 0.501E-04 1.40 23.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7252557 Eh change -0.8815282E-04 Eh gradient norm : 0.0028746 Eh/α predicted -0.4310479E-04 ( -51.10%) displ. norm : 0.4828819 α lambda -0.8575550E-04 maximum displ.: 0.2253624 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.4258131 -0.133426E+03 0.107E-01 1.40 0.0 T 2 -133.4258175 -0.437304E-05 0.628E-02 1.40 1.0 T 3 -133.4257992 0.183353E-04 0.629E-02 1.40 1.0 T 4 -133.4258194 -0.202077E-04 0.140E-02 1.40 1.0 T 5 -133.4258208 -0.145098E-05 0.546E-03 1.40 2.1 T 6 -133.4258208 0.136238E-07 0.356E-03 1.40 3.2 T 7 -133.4258209 -0.117558E-06 0.213E-03 1.40 5.4 T 8 -133.4258210 -0.192610E-07 0.143E-03 1.40 8.1 T 9 -133.4258210 -0.971232E-08 0.107E-03 1.40 10.8 T 10 -133.4258210 -0.770805E-08 0.643E-04 1.40 18.0 T 11 -133.4258210 -0.238626E-08 0.232E-04 1.40 49.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7253336 Eh change -0.7789429E-04 Eh gradient norm : 0.0033952 Eh/α predicted -0.5288122E-04 ( -32.11%) displ. norm : 0.6102421 α lambda -0.1490708E-03 maximum displ.: 0.2866571 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.4256616 -0.133426E+03 0.135E-01 1.40 0.0 T 2 -133.4256682 -0.657899E-05 0.798E-02 1.40 1.0 T 3 -133.4256464 0.217677E-04 0.764E-02 1.40 1.0 T 4 -133.4256710 -0.245929E-04 0.200E-02 1.40 1.0 T 5 -133.4256736 -0.255113E-05 0.703E-03 1.40 1.6 T 6 -133.4256736 -0.479449E-07 0.454E-03 1.40 2.5 T 7 -133.4256738 -0.166152E-06 0.279E-03 1.40 4.1 T 8 -133.4256738 -0.324329E-07 0.179E-03 1.40 6.4 T 9 -133.4256738 -0.123775E-07 0.133E-03 1.40 8.7 T 10 -133.4256738 0.321995E-08 0.852E-04 1.40 13.5 T 11 -133.4256738 -0.182800E-07 0.422E-04 1.40 27.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7254462 Eh change -0.1125177E-03 Eh gradient norm : 0.0036810 Eh/α predicted -0.1022915E-03 ( -9.09%) displ. norm : 0.3130699 α lambda -0.1226053E-03 maximum displ.: 0.1458714 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.4291277 -0.133429E+03 0.689E-02 1.40 0.0 T 2 -133.4291297 -0.199824E-05 0.429E-02 1.40 1.0 T 3 -133.4291280 0.169682E-05 0.370E-02 1.40 1.0 T 4 -133.4291313 -0.332246E-05 0.107E-02 1.40 1.1 T 5 -133.4291320 -0.661274E-06 0.411E-03 1.40 2.8 T 6 -133.4291320 -0.412657E-07 0.251E-03 1.40 4.6 T 7 -133.4291321 -0.385056E-07 0.203E-03 1.40 5.7 T 8 -133.4291321 -0.153011E-07 0.117E-03 1.40 9.9 T 9 -133.4291321 -0.591632E-08 0.106E-03 1.40 10.9 T 10 -133.4291321 -0.484044E-08 0.571E-04 1.40 20.2 T 11 -133.4291321 -0.411870E-08 0.190E-04 1.40 60.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7255340 Eh change -0.8786820E-04 Eh gradient norm : 0.0036750 Eh/α predicted -0.6731344E-04 ( -23.39%) displ. norm : 0.6123054 α lambda -0.1857461E-03 maximum displ.: 0.3021253 α in ANC's #7, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.4242942 -0.133424E+03 0.138E-01 1.41 0.0 T 2 -133.4243000 -0.580681E-05 0.882E-02 1.40 1.0 T 3 -133.4242822 0.177815E-04 0.957E-02 1.40 1.0 T 4 -133.4243054 -0.231315E-04 0.258E-02 1.40 1.0 T 5 -133.4243100 -0.464970E-05 0.748E-03 1.40 1.5 T 6 -133.4243101 -0.730723E-07 0.579E-03 1.40 2.0 T 7 -133.4243102 -0.139191E-06 0.339E-03 1.40 3.4 T 8 -133.4243103 -0.817161E-07 0.192E-03 1.40 6.0 T 9 -133.4243103 0.534925E-09 0.162E-03 1.40 7.1 T 10 -133.4243103 -0.185120E-07 0.125E-03 1.40 9.2 T 11 -133.4243103 -0.200510E-07 0.401E-04 1.40 28.8 T 12 -133.4243103 -0.280289E-08 0.223E-04 1.40 51.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.028 sec * total energy : -131.7256516 Eh change -0.1175588E-03 Eh gradient norm : 0.0066077 Eh/α predicted -0.1276927E-03 ( 8.62%) displ. norm : 0.2537483 α lambda -0.1802437E-03 maximum displ.: 0.1260380 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.4270420 -0.133427E+03 0.673E-02 1.41 0.0 T 2 -133.4270400 0.199530E-05 0.609E-02 1.40 1.0 T 3 -133.4270465 -0.645885E-05 0.390E-02 1.40 1.0 T 4 -133.4270481 -0.166560E-05 0.183E-02 1.41 1.0 T 5 -133.4270498 -0.163033E-05 0.368E-03 1.40 3.1 T 6 -133.4270498 -0.644949E-07 0.301E-03 1.40 3.8 T 7 -133.4270499 -0.314625E-07 0.190E-03 1.40 6.1 T 8 -133.4270499 -0.177415E-07 0.130E-03 1.40 8.9 T 9 -133.4270499 -0.765363E-08 0.110E-03 1.40 10.5 T 10 -133.4270499 -0.536258E-08 0.694E-04 1.40 16.6 T 11 -133.4270499 -0.634617E-08 0.399E-04 1.40 28.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7257785 Eh change -0.1269328E-03 Eh gradient norm : 0.0042887 Eh/α predicted -0.9592495E-04 ( -24.43%) displ. norm : 0.2882476 α lambda -0.1266879E-03 maximum displ.: 0.1367309 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.4271840 -0.133427E+03 0.725E-02 1.41 0.0 T 2 -133.4271810 0.302917E-05 0.599E-02 1.41 1.0 T 3 -133.4271847 -0.374116E-05 0.462E-02 1.41 1.0 T 4 -133.4271886 -0.382360E-05 0.204E-02 1.41 1.0 T 5 -133.4271899 -0.131604E-05 0.449E-03 1.41 2.6 T 6 -133.4271899 -0.575725E-07 0.333E-03 1.41 3.5 T 7 -133.4271900 -0.275530E-07 0.137E-03 1.41 8.4 T 8 -133.4271900 -0.119135E-07 0.106E-03 1.41 10.9 T 9 -133.4271900 -0.633793E-08 0.706E-04 1.41 16.4 T 10 -133.4271900 -0.150928E-08 0.638E-04 1.41 18.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -131.7258715 Eh change -0.9300623E-04 Eh gradient norm : 0.0026365 Eh/α predicted -0.6860929E-04 ( -26.23%) displ. norm : 0.2199886 α lambda -0.1062506E-03 maximum displ.: 0.1156732 α in ANC's #5, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.4282356 -0.133428E+03 0.572E-02 1.41 0.0 T 2 -133.4282343 0.134857E-05 0.466E-02 1.41 1.0 T 3 -133.4282363 -0.200091E-05 0.371E-02 1.41 1.0 T 4 -133.4282388 -0.255535E-05 0.158E-02 1.41 1.0 T 5 -133.4282396 -0.793934E-06 0.406E-03 1.41 2.8 T 6 -133.4282397 -0.446092E-07 0.294E-03 1.41 3.9 T 7 -133.4282397 -0.273332E-07 0.143E-03 1.41 8.1 T 8 -133.4282397 -0.113861E-07 0.117E-03 1.41 9.8 T 9 -133.4282397 -0.642473E-08 0.809E-04 1.41 14.3 T 10 -133.4282397 -0.346830E-08 0.683E-04 1.41 16.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7259408 Eh change -0.6924131E-04 Eh gradient norm : 0.0025580 Eh/α predicted -0.5569701E-04 ( -19.56%) displ. norm : 0.2871845 α lambda -0.7298252E-04 maximum displ.: 0.1295761 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.4262821 -0.133426E+03 0.700E-02 1.41 0.0 T 2 -133.4262831 -0.955852E-06 0.431E-02 1.41 1.0 T 3 -133.4262757 0.734006E-05 0.468E-02 1.41 1.0 T 4 -133.4262845 -0.878659E-05 0.154E-02 1.41 1.0 T 5 -133.4262855 -0.101289E-05 0.444E-03 1.41 2.6 T 6 -133.4262855 0.466889E-08 0.405E-03 1.41 2.9 T 7 -133.4262856 -0.844519E-07 0.184E-03 1.41 6.3 T 8 -133.4262856 -0.244932E-07 0.145E-03 1.41 8.0 T 9 -133.4262857 -0.121717E-07 0.120E-03 1.41 9.6 T 10 -133.4262857 -0.111617E-07 0.573E-04 1.41 20.2 T 11 -133.4262857 -0.367621E-08 0.265E-04 1.41 43.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7259800 Eh change -0.3926290E-04 Eh gradient norm : 0.0028075 Eh/α predicted -0.3950127E-04 ( 0.61%) displ. norm : 0.1327009 α lambda -0.5307664E-04 maximum displ.: 0.0522283 α in ANC's #6, #9, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.4283744 -0.133428E+03 0.305E-02 1.41 0.0 T 2 -133.4283744 -0.622807E-07 0.216E-02 1.41 1.0 T 3 -133.4283739 0.569905E-06 0.220E-02 1.41 1.0 T 4 -133.4283755 -0.167136E-05 0.603E-03 1.41 1.9 T 5 -133.4283757 -0.205031E-06 0.261E-03 1.41 4.4 T 6 -133.4283758 -0.178464E-07 0.149E-03 1.41 7.8 T 7 -133.4283758 -0.804292E-08 0.900E-04 1.41 12.8 T 8 -133.4283758 -0.480881E-08 0.588E-04 1.41 19.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7260127 Eh change -0.3265743E-04 Eh gradient norm : 0.0027425 Eh/α predicted -0.2700853E-04 ( -17.30%) displ. norm : 0.1432877 α lambda -0.4760591E-04 maximum displ.: 0.0661511 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.4279539 -0.133428E+03 0.376E-02 1.41 0.0 T 2 -133.4279535 0.398643E-06 0.289E-02 1.40 1.0 T 3 -133.4279535 -0.621236E-08 0.263E-02 1.40 1.0 T 4 -133.4279552 -0.166946E-05 0.840E-03 1.40 1.4 T 5 -133.4279555 -0.266260E-06 0.269E-03 1.40 4.3 T 6 -133.4279555 -0.119281E-07 0.239E-03 1.40 4.8 T 7 -133.4279555 -0.177266E-07 0.858E-04 1.40 13.5 T 8 -133.4279555 -0.639966E-08 0.634E-04 1.40 18.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.7260422 Eh change -0.2951643E-04 Eh gradient norm : 0.0021647 Eh/α predicted -0.2429210E-04 ( -17.70%) displ. norm : 0.1272288 α lambda -0.4249570E-04 maximum displ.: 0.0595962 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.4285777 -0.133429E+03 0.295E-02 1.40 0.0 T 2 -133.4285769 0.761195E-06 0.277E-02 1.40 1.0 T 3 -133.4285785 -0.158763E-05 0.169E-02 1.40 1.0 T 4 -133.4285789 -0.364155E-06 0.696E-03 1.40 1.7 T 5 -133.4285791 -0.215366E-06 0.241E-03 1.40 4.8 T 6 -133.4285791 -0.241267E-07 0.150E-03 1.40 7.7 T 7 -133.4285791 -0.640838E-08 0.830E-04 1.40 13.9 T 8 -133.4285791 -0.456478E-08 0.620E-04 1.40 18.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.7260698 Eh change -0.2755314E-04 Eh gradient norm : 0.0021871 Eh/α predicted -0.2159305E-04 ( -21.63%) displ. norm : 0.1229693 α lambda -0.2738080E-04 maximum displ.: 0.0591404 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.4284220 -0.133428E+03 0.274E-02 1.40 0.0 T 2 -133.4284222 -0.202211E-06 0.177E-02 1.40 1.0 T 3 -133.4284217 0.541997E-06 0.175E-02 1.40 1.0 T 4 -133.4284226 -0.877446E-06 0.589E-03 1.40 2.0 T 5 -133.4284228 -0.175187E-06 0.205E-03 1.40 5.6 T 6 -133.4284228 -0.929739E-08 0.140E-03 1.40 8.2 T 7 -133.4284228 -0.459809E-08 0.752E-04 1.40 15.4 T 8 -133.4284228 -0.375857E-08 0.506E-04 1.40 22.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.7260898 Eh change -0.2001740E-04 Eh gradient norm : 0.0019833 Eh/α predicted -0.1389815E-04 ( -30.57%) displ. norm : 0.2397818 α lambda -0.2997273E-04 maximum displ.: 0.1141385 α in ANC's #6, #5, #4, ... * RMSD in coord.: 0.5745094 α energy gain -0.1195457E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9002268138151245E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010047 0.010090 0.010133 0.010251 0.010382 0.010505 0.010636 0.010702 0.010961 0.011173 0.011325 Highest eigenvalues 2.178033 2.188041 2.250335 2.271301 2.320869 2.364313 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.4280322 -0.133428E+03 0.510E-02 1.40 0.0 T 2 -133.4280320 0.153596E-06 0.333E-02 1.40 1.0 T 3 -133.4280276 0.447709E-05 0.356E-02 1.40 1.0 T 4 -133.4280340 -0.642738E-05 0.169E-02 1.40 1.0 T 5 -133.4280348 -0.857483E-06 0.329E-03 1.40 3.5 T 6 -133.4280349 -0.325824E-07 0.210E-03 1.40 5.5 T 7 -133.4280349 -0.180851E-07 0.143E-03 1.40 8.1 T 8 -133.4280349 -0.100844E-07 0.905E-04 1.40 12.8 T 9 -133.4280349 -0.256597E-08 0.652E-04 1.40 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261158 Eh change -0.2600123E-04 Eh gradient norm : 0.0019750 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0417074 α lambda -0.1812313E-04 maximum displ.: 0.0165980 α in ANC's #3, #6, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.4288273 -0.133429E+03 0.154E-02 1.40 0.0 T 2 -133.4288271 0.183868E-06 0.165E-02 1.40 1.0 T 3 -133.4288278 -0.712444E-06 0.644E-03 1.40 1.8 T 4 -133.4288277 0.654390E-07 0.371E-03 1.40 3.1 T 5 -133.4288278 -0.123892E-06 0.134E-03 1.40 8.6 T 6 -133.4288279 -0.842280E-08 0.661E-04 1.40 17.5 T 7 -133.4288279 -0.231796E-08 0.460E-04 1.40 25.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261325 Eh change -0.1674642E-04 Eh gradient norm : 0.0013181 Eh/α predicted -0.9280564E-05 ( -44.58%) displ. norm : 0.1243587 α lambda -0.3769857E-04 maximum displ.: 0.0559440 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.4297810 -0.133430E+03 0.355E-02 1.40 0.0 T 2 -133.4297802 0.854669E-06 0.336E-02 1.40 1.0 T 3 -133.4297841 -0.394705E-05 0.205E-02 1.40 1.0 T 4 -133.4297847 -0.606598E-06 0.144E-02 1.40 1.0 T 5 -133.4297855 -0.720365E-06 0.443E-03 1.40 2.6 T 6 -133.4297856 -0.109767E-06 0.149E-03 1.40 7.8 T 7 -133.4297856 -0.541482E-08 0.108E-03 1.40 10.7 T 8 -133.4297856 -0.538569E-08 0.826E-04 1.40 14.0 T 9 -133.4297856 -0.295876E-08 0.566E-04 1.40 20.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261111 Eh change 0.2145930E-04 Eh gradient norm : 0.0051967 Eh/α predicted -0.1898656E-04 (-188.48%) displ. norm : 0.0243547 α lambda -0.6227520E-04 maximum displ.: 0.0087204 α in ANC's #35, #3, #9, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.4290489 -0.133429E+03 0.148E-02 1.40 0.0 T 2 -133.4290487 0.199676E-06 0.156E-02 1.40 1.0 T 3 -133.4290496 -0.868997E-06 0.636E-03 1.40 1.8 T 4 -133.4290495 0.525023E-07 0.696E-03 1.40 1.7 T 5 -133.4290497 -0.152996E-06 0.134E-03 1.40 8.6 T 6 -133.4290497 -0.123765E-07 0.528E-04 1.40 21.9 T 7 -133.4290497 -0.316476E-09 0.360E-04 1.40 32.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261536 Eh change -0.4254725E-04 Eh gradient norm : 0.0025265 Eh/α predicted -0.3115632E-04 ( -26.77%) displ. norm : 0.0362786 α lambda -0.2511999E-04 maximum displ.: 0.0144259 α in ANC's #3, #9, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.4280877 -0.133428E+03 0.119E-02 1.40 0.0 T 2 -133.4280875 0.137162E-06 0.105E-02 1.40 1.1 T 3 -133.4280880 -0.424275E-06 0.677E-03 1.40 1.7 T 4 -133.4280881 -0.120369E-06 0.557E-03 1.40 2.1 T 5 -133.4280882 -0.102638E-06 0.136E-03 1.40 8.5 T 6 -133.4280882 -0.935628E-08 0.649E-04 1.40 17.8 T 7 -133.4280882 -0.874479E-09 0.465E-04 1.40 24.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261693 Eh change -0.1568401E-04 Eh gradient norm : 0.0009666 Eh/α predicted -0.1257754E-04 ( -19.81%) displ. norm : 0.0824423 α lambda -0.1174591E-04 maximum displ.: 0.0364108 α in ANC's #3, #9, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.4275590 -0.133428E+03 0.200E-02 1.40 0.0 T 2 -133.4275590 0.345089E-07 0.147E-02 1.40 1.0 T 3 -133.4275591 -0.106493E-06 0.117E-02 1.40 1.0 T 4 -133.4275596 -0.475166E-06 0.726E-03 1.40 1.6 T 5 -133.4275598 -0.269688E-06 0.168E-03 1.40 6.9 T 6 -133.4275598 -0.149345E-07 0.104E-03 1.40 11.1 T 7 -133.4275598 -0.363067E-08 0.750E-04 1.40 15.4 T 8 -133.4275598 -0.279013E-08 0.457E-04 1.40 25.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7261830 Eh change -0.1366722E-04 Eh gradient norm : 0.0014470 Eh/α predicted -0.5891224E-05 ( -56.90%) displ. norm : 0.2247886 α lambda -0.2744465E-04 maximum displ.: 0.0955712 α in ANC's #3, #9, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.4267756 -0.133427E+03 0.517E-02 1.40 0.0 T 2 -133.4267780 -0.239342E-05 0.327E-02 1.40 1.0 T 3 -133.4267754 0.263628E-05 0.344E-02 1.40 1.0 T 4 -133.4267795 -0.415191E-05 0.832E-03 1.40 1.4 T 5 -133.4267802 -0.690686E-06 0.423E-03 1.40 2.7 T 6 -133.4267803 -0.383298E-07 0.238E-03 1.40 4.8 T 7 -133.4267803 -0.398399E-07 0.152E-03 1.40 7.6 T 8 -133.4267803 -0.102252E-07 0.109E-03 1.40 10.6 T 9 -133.4267803 -0.485383E-08 0.857E-04 1.40 13.5 T 10 -133.4267803 -0.312789E-08 0.538E-04 1.40 21.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7262137 Eh change -0.3076105E-04 Eh gradient norm : 0.0020614 Eh/α predicted -0.1403417E-04 ( -54.38%) displ. norm : 0.2019492 α lambda -0.2961979E-04 maximum displ.: 0.0843202 α in ANC's #3, #7, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.4265862 -0.133427E+03 0.472E-02 1.40 0.0 T 2 -133.4265879 -0.170719E-05 0.298E-02 1.40 1.0 T 3 -133.4265861 0.179127E-05 0.292E-02 1.40 1.0 T 4 -133.4265894 -0.325679E-05 0.563E-03 1.40 2.1 T 5 -133.4265898 -0.425088E-06 0.342E-03 1.40 3.4 T 6 -133.4265898 -0.253258E-07 0.269E-03 1.40 4.3 T 7 -133.4265899 -0.483623E-07 0.137E-03 1.40 8.4 T 8 -133.4265899 -0.556849E-08 0.961E-04 1.40 12.0 T 9 -133.4265899 -0.437126E-08 0.821E-04 1.40 14.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7262351 Eh change -0.2141669E-04 Eh gradient norm : 0.0018428 Eh/α predicted -0.1541575E-04 ( -28.02%) displ. norm : 0.3001058 α lambda -0.2348367E-04 maximum displ.: 0.1217112 α in ANC's #3, #7, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.4264951 -0.133426E+03 0.696E-02 1.39 0.0 T 2 -133.4264994 -0.433605E-05 0.416E-02 1.39 1.0 T 3 -133.4264929 0.649548E-05 0.486E-02 1.40 1.0 T 4 -133.4265007 -0.779376E-05 0.116E-02 1.40 1.0 T 5 -133.4265020 -0.133469E-05 0.618E-03 1.39 1.9 T 6 -133.4265021 -0.831742E-07 0.322E-03 1.39 3.6 T 7 -133.4265022 -0.639344E-07 0.191E-03 1.39 6.0 T 8 -133.4265022 -0.123302E-07 0.142E-03 1.39 8.1 T 9 -133.4265022 -0.765294E-08 0.114E-03 1.39 10.2 T 10 -133.4265022 -0.802413E-08 0.619E-04 1.39 18.7 T 11 -133.4265022 -0.235306E-08 0.279E-04 1.39 41.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7262554 Eh change -0.2023445E-04 Eh gradient norm : 0.0015017 Eh/α predicted -0.1221574E-04 ( -39.63%) displ. norm : 0.0863239 α lambda -0.1475188E-04 maximum displ.: 0.0459060 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.4276900 -0.133428E+03 0.208E-02 1.39 0.0 T 2 -133.4276902 -0.207738E-06 0.124E-02 1.39 1.0 T 3 -133.4276881 0.215262E-05 0.154E-02 1.39 1.0 T 4 -133.4276904 -0.232434E-05 0.418E-03 1.39 2.8 T 5 -133.4276905 -0.123134E-06 0.178E-03 1.39 6.5 T 6 -133.4276905 -0.746496E-08 0.895E-04 1.39 12.9 T 7 -133.4276905 -0.597831E-08 0.647E-04 1.39 17.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7262730 Eh change -0.1758644E-04 Eh gradient norm : 0.0009285 Eh/α predicted -0.7402218E-05 ( -57.91%) displ. norm : 0.1698252 α lambda -0.2475094E-04 maximum displ.: 0.0911872 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.4282499 -0.133428E+03 0.404E-02 1.39 0.0 T 2 -133.4282505 -0.542539E-06 0.251E-02 1.39 1.0 T 3 -133.4282473 0.314980E-05 0.296E-02 1.39 1.0 T 4 -133.4282510 -0.368978E-05 0.690E-03 1.39 1.7 T 5 -133.4282514 -0.418940E-06 0.293E-03 1.39 3.9 T 6 -133.4282515 -0.117469E-07 0.171E-03 1.39 6.7 T 7 -133.4282515 -0.215822E-07 0.118E-03 1.39 9.8 T 8 -133.4282515 -0.602998E-08 0.768E-04 1.39 15.0 T 9 -133.4282515 -0.240871E-08 0.609E-04 1.39 18.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7263012 Eh change -0.2828408E-04 Eh gradient norm : 0.0014522 Eh/α predicted -0.1253794E-04 ( -55.67%) displ. norm : 0.2223446 α lambda -0.2129549E-04 maximum displ.: 0.1161990 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.4273273 -0.133427E+03 0.520E-02 1.39 0.0 T 2 -133.4273287 -0.139865E-05 0.310E-02 1.39 1.0 T 3 -133.4273245 0.418803E-05 0.329E-02 1.39 1.0 T 4 -133.4273294 -0.486786E-05 0.854E-03 1.39 1.4 T 5 -133.4273300 -0.673584E-06 0.346E-03 1.39 3.3 T 6 -133.4273300 -0.855638E-08 0.232E-03 1.39 5.0 T 7 -133.4273301 -0.257618E-07 0.136E-03 1.39 8.5 T 8 -133.4273301 -0.964593E-08 0.830E-04 1.39 13.9 T 9 -133.4273301 0.602910E-09 0.743E-04 1.39 15.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7263247 Eh change -0.2346494E-04 Eh gradient norm : 0.0012423 Eh/α predicted -0.1088426E-04 ( -53.61%) displ. norm : 0.2890130 α lambda -0.2143115E-04 maximum displ.: 0.1475238 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.4264320 -0.133426E+03 0.682E-02 1.40 0.0 T 2 -133.4264347 -0.262494E-05 0.410E-02 1.39 1.0 T 3 -133.4264303 0.441581E-05 0.405E-02 1.39 1.0 T 4 -133.4264359 -0.569342E-05 0.115E-02 1.39 1.0 T 5 -133.4264371 -0.112823E-05 0.518E-03 1.39 2.2 T 6 -133.4264371 -0.265209E-07 0.321E-03 1.39 3.6 T 7 -133.4264372 -0.494051E-07 0.197E-03 1.39 5.9 T 8 -133.4264372 -0.219630E-07 0.118E-03 1.39 9.8 T 9 -133.4264372 0.496499E-08 0.110E-03 1.39 10.5 T 10 -133.4264372 -0.108791E-07 0.523E-04 1.39 22.1 T 11 -133.4264372 -0.730446E-08 0.210E-04 1.39 55.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7263489 Eh change -0.2416325E-04 Eh gradient norm : 0.0010478 Eh/α predicted -0.1111493E-04 ( -54.00%) displ. norm : 0.3851036 α lambda -0.2265801E-04 maximum displ.: 0.1871672 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.4246552 -0.133425E+03 0.898E-02 1.39 0.0 T 2 -133.4246604 -0.519974E-05 0.539E-02 1.39 1.0 T 3 -133.4246541 0.629830E-05 0.493E-02 1.39 1.0 T 4 -133.4246634 -0.932794E-05 0.134E-02 1.39 1.0 T 5 -133.4246653 -0.183086E-05 0.675E-03 1.39 1.7 T 6 -133.4246653 -0.696297E-07 0.420E-03 1.39 2.7 T 7 -133.4246654 -0.887019E-07 0.261E-03 1.39 4.4 T 8 -133.4246655 -0.365348E-07 0.166E-03 1.39 7.0 T 9 -133.4246655 -0.291317E-08 0.151E-03 1.39 7.6 T 10 -133.4246655 -0.144656E-07 0.574E-04 1.39 20.1 T 11 -133.4246655 -0.541743E-08 0.262E-04 1.39 44.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7263728 Eh change -0.2389317E-04 Eh gradient norm : 0.0025492 Eh/α predicted -0.1207812E-04 ( -49.45%) displ. norm : 0.1955654 α lambda -0.2302249E-04 maximum displ.: 0.0931622 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.4247431 -0.133425E+03 0.443E-02 1.39 0.0 T 2 -133.4247441 -0.100539E-05 0.278E-02 1.39 1.0 T 3 -133.4247435 0.525576E-06 0.240E-02 1.39 1.0 T 4 -133.4247450 -0.145652E-05 0.728E-03 1.39 1.6 T 5 -133.4247454 -0.412006E-06 0.338E-03 1.39 3.4 T 6 -133.4247454 -0.204491E-07 0.207E-03 1.39 5.6 T 7 -133.4247454 -0.192881E-07 0.132E-03 1.39 8.7 T 8 -133.4247455 -0.955862E-08 0.853E-04 1.39 13.5 T 9 -133.4247455 -0.175933E-08 0.778E-04 1.39 14.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7263936 Eh change -0.2081971E-04 Eh gradient norm : 0.0023309 Eh/α predicted -0.1195308E-04 ( -42.59%) displ. norm : 0.4702799 α lambda -0.6201350E-04 maximum displ.: 0.2286950 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.4248273 -0.133425E+03 0.104E-01 1.40 0.0 T 2 -133.4248323 -0.499727E-05 0.664E-02 1.39 1.0 T 3 -133.4248305 0.185746E-05 0.566E-02 1.39 1.0 T 4 -133.4248379 -0.742249E-05 0.207E-02 1.39 1.0 T 5 -133.4248404 -0.251161E-05 0.757E-03 1.39 1.5 T 6 -133.4248405 -0.107877E-06 0.509E-03 1.39 2.3 T 7 -133.4248406 -0.105763E-06 0.323E-03 1.39 3.6 T 8 -133.4248407 -0.616363E-07 0.210E-03 1.39 5.5 T 9 -133.4248407 -0.124185E-07 0.187E-03 1.39 6.2 T 10 -133.4248407 -0.168644E-07 0.656E-04 1.39 17.6 T 11 -133.4248407 -0.804616E-08 0.254E-04 1.39 45.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7264462 Eh change -0.5263641E-04 Eh gradient norm : 0.0025843 Eh/α predicted -0.3786709E-04 ( -28.06%) displ. norm : 0.5707382 α lambda -0.7000405E-04 maximum displ.: 0.2863028 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.4239044 -0.133424E+03 0.124E-01 1.39 0.0 T 2 -133.4239105 -0.614547E-05 0.794E-02 1.39 1.0 T 3 -133.4239085 0.202513E-05 0.686E-02 1.39 1.0 T 4 -133.4239184 -0.984573E-05 0.274E-02 1.39 1.0 T 5 -133.4239218 -0.343295E-05 0.825E-03 1.39 1.4 T 6 -133.4239219 -0.139317E-06 0.605E-03 1.39 1.9 T 7 -133.4239221 -0.131814E-06 0.368E-03 1.39 3.1 T 8 -133.4239221 -0.821705E-07 0.244E-03 1.39 4.7 T 9 -133.4239222 -0.162272E-07 0.221E-03 1.39 5.2 T 10 -133.4239222 -0.223826E-07 0.792E-04 1.39 14.6 T 11 -133.4239222 -0.109725E-07 0.404E-04 1.39 28.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7264978 Eh change -0.5156541E-04 Eh gradient norm : 0.0031689 Eh/α predicted -0.4640576E-04 ( -10.01%) displ. norm : 0.2717349 α lambda -0.5548260E-04 maximum displ.: 0.1533735 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.4269086 -0.133427E+03 0.521E-02 1.39 0.0 T 2 -133.4269091 -0.538864E-06 0.379E-02 1.39 1.0 T 3 -133.4269105 -0.137767E-05 0.291E-02 1.39 1.0 T 4 -133.4269114 -0.889641E-06 0.180E-02 1.39 1.0 T 5 -133.4269124 -0.984414E-06 0.429E-03 1.39 2.7 T 6 -133.4269124 -0.557635E-07 0.370E-03 1.39 3.1 T 7 -133.4269125 -0.465559E-07 0.238E-03 1.39 4.9 T 8 -133.4269125 -0.399479E-07 0.179E-03 1.39 6.5 T 9 -133.4269125 -0.144626E-07 0.141E-03 1.39 8.2 T 10 -133.4269126 -0.158962E-07 0.540E-04 1.39 21.4 T 11 -133.4269126 -0.501942E-08 0.327E-04 1.39 35.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.7265281 Eh change -0.3033956E-04 Eh gradient norm : 0.0025523 Eh/α predicted -0.2979352E-04 ( -1.80%) displ. norm : 0.4098400 α lambda -0.4978678E-04 maximum displ.: 0.2140090 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.4245360 -0.133425E+03 0.840E-02 1.39 0.0 T 2 -133.4245381 -0.206824E-05 0.547E-02 1.39 1.0 T 3 -133.4245356 0.245973E-05 0.519E-02 1.39 1.0 T 4 -133.4245414 -0.579784E-05 0.212E-02 1.39 1.0 T 5 -133.4245432 -0.179724E-05 0.546E-03 1.39 2.1 T 6 -133.4245433 -0.814152E-07 0.420E-03 1.39 2.7 T 7 -133.4245433 -0.406687E-07 0.236E-03 1.39 4.9 T 8 -133.4245434 -0.417918E-07 0.163E-03 1.39 7.1 T 9 -133.4245434 -0.624178E-08 0.136E-03 1.39 8.5 T 10 -133.4245434 -0.111651E-07 0.555E-04 1.39 20.8 T 11 -133.4245434 -0.310473E-08 0.408E-04 1.39 28.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7265625 Eh change -0.3441721E-04 Eh gradient norm : 0.0020474 Eh/α predicted -0.2907693E-04 ( -15.52%) displ. norm : 0.2371518 α lambda -0.4001505E-04 maximum displ.: 0.1317633 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -133.4244678 -0.133424E+03 0.454E-02 1.39 0.0 T 2 -133.4244682 -0.389691E-06 0.299E-02 1.39 1.0 T 3 -133.4244670 0.118196E-05 0.315E-02 1.39 1.0 T 4 -133.4244691 -0.207584E-05 0.105E-02 1.39 1.1 T 5 -133.4244695 -0.408214E-06 0.302E-03 1.39 3.8 T 6 -133.4244695 -0.192057E-07 0.230E-03 1.39 5.0 T 7 -133.4244695 -0.134027E-07 0.116E-03 1.39 9.9 T 8 -133.4244696 -0.924797E-08 0.843E-04 1.39 13.7 T 9 -133.4244696 -0.184664E-08 0.662E-04 1.39 17.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -131.7265956 Eh change -0.3308258E-04 Eh gradient norm : 0.0016249 Eh/α predicted -0.2113649E-04 ( -36.11%) displ. norm : 0.4220959 α lambda -0.5879596E-04 maximum displ.: 0.2423940 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -133.4264470 -0.133426E+03 0.747E-02 1.39 0.0 T 2 -133.4264487 -0.167792E-05 0.492E-02 1.39 1.0 T 3 -133.4264414 0.731155E-05 0.599E-02 1.39 1.0 T 4 -133.4264513 -0.991233E-05 0.167E-02 1.39 1.0 T 5 -133.4264527 -0.146529E-05 0.536E-03 1.39 2.2 T 6 -133.4264528 -0.972647E-07 0.334E-03 1.39 3.5 T 7 -133.4264529 -0.403327E-07 0.198E-03 1.39 5.8 T 8 -133.4264529 -0.228352E-07 0.130E-03 1.39 8.9 T 9 -133.4264529 -0.608804E-08 0.989E-04 1.39 11.7 T 10 -133.4264529 -0.507774E-08 0.481E-04 1.39 24.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7266377 Eh change -0.4206611E-04 Eh gradient norm : 0.0025550 Eh/α predicted -0.3172907E-04 ( -24.57%) displ. norm : 0.2078888 α lambda -0.2159336E-04 maximum displ.: 0.1147525 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -133.4252678 -0.133425E+03 0.415E-02 1.39 0.0 T 2 -133.4252683 -0.521877E-06 0.261E-02 1.39 1.0 T 3 -133.4252675 0.802447E-06 0.236E-02 1.39 1.0 T 4 -133.4252689 -0.136914E-05 0.121E-02 1.39 1.0 T 5 -133.4252696 -0.662902E-06 0.305E-03 1.39 3.8 T 6 -133.4252695 0.518386E-08 0.238E-03 1.39 4.8 T 7 -133.4252696 -0.444088E-07 0.152E-03 1.39 7.6 T 8 -133.4252696 -0.183232E-07 0.106E-03 1.39 10.9 T 9 -133.4252696 -0.567132E-08 0.904E-04 1.39 12.8 T 10 -133.4252696 -0.619676E-08 0.378E-04 1.39 30.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7266541 Eh change -0.1639391E-04 Eh gradient norm : 0.0018845 Eh/α predicted -0.1126638E-04 ( -31.28%) displ. norm : 0.2749318 α lambda -0.2691250E-04 maximum displ.: 0.1557790 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -133.4251622 -0.133425E+03 0.491E-02 1.39 0.0 T 2 -133.4251621 0.511567E-07 0.343E-02 1.39 1.0 T 3 -133.4251625 -0.404339E-06 0.253E-02 1.39 1.0 T 4 -133.4251628 -0.272372E-06 0.179E-02 1.39 1.0 T 5 -133.4251649 -0.213598E-05 0.308E-03 1.39 3.7 T 6 -133.4251649 0.385816E-07 0.275E-03 1.39 4.2 T 7 -133.4251650 -0.744083E-07 0.140E-03 1.39 8.2 T 8 -133.4251650 -0.185875E-07 0.946E-04 1.39 12.2 T 9 -133.4251650 0.616663E-08 0.922E-04 1.39 12.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7266841 Eh change -0.2997590E-04 Eh gradient norm : 0.0013124 Eh/α predicted -0.1391180E-04 ( -53.59%) displ. norm : 0.3036429 α lambda -0.2642423E-04 maximum displ.: 0.1734873 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -133.4256903 -0.133426E+03 0.501E-02 1.39 0.0 T 2 -133.4256906 -0.305325E-06 0.327E-02 1.39 1.0 T 3 -133.4256894 0.119923E-05 0.279E-02 1.39 1.0 T 4 -133.4256910 -0.156268E-05 0.180E-02 1.39 1.0 T 5 -133.4256927 -0.172269E-05 0.291E-03 1.39 4.0 T 6 -133.4256926 0.735722E-07 0.256E-03 1.39 4.5 T 7 -133.4256927 -0.106356E-06 0.144E-03 1.39 8.0 T 8 -133.4256928 -0.187937E-07 0.985E-04 1.39 11.7 T 9 -133.4256928 -0.531600E-09 0.905E-04 1.39 12.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267140 Eh change -0.2992983E-04 Eh gradient norm : 0.0017036 Eh/α predicted -0.1375843E-04 ( -54.03%) displ. norm : 0.3452369 α lambda -0.2669424E-04 maximum displ.: 0.1964086 α in ANC's #4, #3, #1, ... * RMSD in coord.: 0.6238531 α energy gain -0.6242175E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9021891777657765E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010051 0.010113 0.010137 0.010266 0.010482 0.010545 0.010659 0.010776 0.010922 0.011200 0.011326 Highest eigenvalues 2.175184 2.190667 2.248384 2.270748 2.321123 2.327187 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -133.4257896 -0.133426E+03 0.560E-02 1.39 0.0 T 2 -133.4257908 -0.121546E-05 0.363E-02 1.39 1.0 T 3 -133.4257900 0.827383E-06 0.322E-02 1.39 1.0 T 4 -133.4257918 -0.178509E-05 0.182E-02 1.39 1.0 T 5 -133.4257928 -0.104233E-05 0.365E-03 1.39 3.2 T 6 -133.4257929 -0.231529E-07 0.287E-03 1.39 4.0 T 7 -133.4257929 -0.494051E-07 0.202E-03 1.39 5.7 T 8 -133.4257929 -0.210086E-07 0.134E-03 1.39 8.6 T 9 -133.4257929 -0.886752E-08 0.114E-03 1.39 10.2 T 10 -133.4257929 -0.851381E-08 0.493E-04 1.39 23.4 T 11 -133.4257929 -0.360063E-08 0.212E-04 1.39 54.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267431 Eh change -0.2907806E-04 Eh gradient norm : 0.0024075 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0253053 α lambda -0.1509289E-04 maximum displ.: 0.0071598 α in ANC's #3, #1, #13, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -133.4256657 -0.133426E+03 0.129E-02 1.39 0.0 T 2 -133.4256656 0.171364E-06 0.102E-02 1.39 1.1 T 3 -133.4256657 -0.922589E-07 0.838E-03 1.39 1.4 T 4 -133.4256660 -0.294506E-06 0.499E-03 1.39 2.3 T 5 -133.4256660 -0.817964E-07 0.120E-03 1.39 9.6 T 6 -133.4256660 -0.578828E-08 0.956E-04 1.39 12.1 T 7 -133.4256660 -0.267605E-08 0.616E-04 1.39 18.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267550 Eh change -0.1195461E-04 Eh gradient norm : 0.0010714 Eh/α predicted -0.9031798E-05 ( -24.45%) displ. norm : 0.0625595 α lambda -0.1315925E-04 maximum displ.: 0.0213623 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -133.4255868 -0.133426E+03 0.203E-02 1.39 0.0 T 2 -133.4255862 0.529654E-06 0.187E-02 1.40 1.0 T 3 -133.4255874 -0.113642E-05 0.115E-02 1.40 1.0 T 4 -133.4255876 -0.222881E-06 0.771E-03 1.40 1.5 T 5 -133.4255878 -0.252392E-06 0.221E-03 1.40 5.2 T 6 -133.4255879 -0.237410E-07 0.149E-03 1.40 7.8 T 7 -133.4255879 -0.574667E-08 0.110E-03 1.40 10.5 T 8 -133.4255879 -0.801293E-08 0.836E-04 1.40 13.8 T 9 -133.4255879 -0.522965E-08 0.591E-04 1.40 19.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267669 Eh change -0.1183815E-04 Eh gradient norm : 0.0014726 Eh/α predicted -0.6596150E-05 ( -44.28%) displ. norm : 0.0793670 α lambda -0.1143902E-04 maximum displ.: 0.0289330 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -133.4257717 -0.133426E+03 0.217E-02 1.39 0.0 T 2 -133.4257716 0.116870E-06 0.156E-02 1.40 1.0 T 3 -133.4257713 0.287533E-06 0.147E-02 1.40 1.0 T 4 -133.4257724 -0.110014E-05 0.761E-03 1.40 1.5 T 5 -133.4257726 -0.262188E-06 0.172E-03 1.40 6.7 T 6 -133.4257726 -0.210439E-07 0.971E-04 1.40 11.9 T 7 -133.4257727 -0.364398E-08 0.832E-04 1.40 13.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267773 Eh change -0.1039867E-04 Eh gradient norm : 0.0020837 Eh/α predicted -0.5737976E-05 ( -44.82%) displ. norm : 0.1119583 α lambda -0.2258119E-04 maximum displ.: 0.0421081 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -133.4260781 -0.133426E+03 0.300E-02 1.39 0.0 T 2 -133.4260780 0.586356E-07 0.211E-02 1.40 1.0 T 3 -133.4260775 0.521677E-06 0.196E-02 1.40 1.0 T 4 -133.4260790 -0.154768E-05 0.914E-03 1.40 1.3 T 5 -133.4260794 -0.416024E-06 0.250E-03 1.40 4.6 T 6 -133.4260795 -0.232418E-07 0.170E-03 1.40 6.8 T 7 -133.4260795 -0.394732E-08 0.116E-03 1.40 10.0 T 8 -133.4260795 -0.787284E-08 0.730E-04 1.40 15.8 T 9 -133.4260795 -0.187620E-08 0.538E-04 1.40 21.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7267936 Eh change -0.1637380E-04 Eh gradient norm : 0.0018234 Eh/α predicted -0.1143703E-04 ( -30.15%) displ. norm : 0.2474033 α lambda -0.2556409E-04 maximum displ.: 0.0964781 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -133.4263039 -0.133426E+03 0.616E-02 1.39 0.0 T 2 -133.4263056 -0.176720E-05 0.367E-02 1.40 1.0 T 3 -133.4262947 0.109366E-04 0.394E-02 1.40 1.0 T 4 -133.4263072 -0.125048E-04 0.121E-02 1.40 1.0 T 5 -133.4263082 -0.103304E-05 0.518E-03 1.40 2.2 T 6 -133.4263083 -0.633029E-07 0.273E-03 1.40 4.2 T 7 -133.4263083 -0.501002E-07 0.216E-03 1.40 5.4 T 8 -133.4263084 -0.175309E-07 0.141E-03 1.40 8.2 T 9 -133.4263084 -0.101570E-07 0.975E-04 1.40 11.8 T 10 -133.4263084 -0.354498E-08 0.539E-04 1.40 21.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7268193 Eh change -0.2571428E-04 Eh gradient norm : 0.0019441 Eh/α predicted -0.1313350E-04 ( -48.93%) displ. norm : 0.2234908 α lambda -0.2429455E-04 maximum displ.: 0.0917987 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -133.4264193 -0.133426E+03 0.567E-02 1.39 0.0 T 2 -133.4264200 -0.771386E-06 0.357E-02 1.40 1.0 T 3 -133.4264149 0.513019E-05 0.444E-02 1.40 1.0 T 4 -133.4264213 -0.639253E-05 0.126E-02 1.40 1.0 T 5 -133.4264220 -0.671629E-06 0.350E-03 1.40 3.3 T 6 -133.4264220 -0.160580E-07 0.223E-03 1.40 5.2 T 7 -133.4264220 -0.471142E-07 0.185E-03 1.40 6.3 T 8 -133.4264221 -0.113467E-07 0.103E-03 1.40 11.2 T 9 -133.4264221 -0.427823E-08 0.691E-04 1.40 16.7 T 10 -133.4264221 -0.435642E-08 0.477E-04 1.40 24.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7268457 Eh change -0.2640709E-04 Eh gradient norm : 0.0016939 Eh/α predicted -0.1241715E-04 ( -52.98%) displ. norm : 0.1997670 α lambda -0.2367330E-04 maximum displ.: 0.0870988 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -133.4267468 -0.133427E+03 0.522E-02 1.39 0.0 T 2 -133.4267470 -0.161352E-06 0.374E-02 1.40 1.0 T 3 -133.4267464 0.642947E-06 0.352E-02 1.40 1.0 T 4 -133.4267487 -0.234848E-05 0.127E-02 1.40 1.0 T 5 -133.4267493 -0.571249E-06 0.304E-03 1.40 3.8 T 6 -133.4267493 -0.194495E-07 0.229E-03 1.40 5.0 T 7 -133.4267493 -0.187015E-07 0.142E-03 1.40 8.1 T 8 -133.4267493 -0.108379E-07 0.102E-03 1.40 11.3 T 9 -133.4267493 -0.347484E-08 0.802E-04 1.40 14.4 T 10 -133.4267493 -0.228923E-08 0.439E-04 1.40 26.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7268678 Eh change -0.2209976E-04 Eh gradient norm : 0.0014815 Eh/α predicted -0.1204838E-04 ( -45.48%) displ. norm : 0.1559685 α lambda -0.1413090E-04 maximum displ.: 0.0709439 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -133.4267589 -0.133427E+03 0.392E-02 1.40 0.0 T 2 -133.4267595 -0.581577E-06 0.234E-02 1.40 1.0 T 3 -133.4267578 0.170018E-05 0.269E-02 1.40 1.0 T 4 -133.4267599 -0.206368E-05 0.523E-03 1.40 2.2 T 5 -133.4267600 -0.185351E-06 0.261E-03 1.40 4.4 T 6 -133.4267600 0.151883E-08 0.146E-03 1.40 7.9 T 7 -133.4267601 -0.231051E-07 0.891E-04 1.40 13.0 T 8 -133.4267601 -0.275031E-08 0.687E-04 1.40 16.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -131.7268838 Eh change -0.1594916E-04 Eh gradient norm : 0.0012374 Eh/α predicted -0.7145595E-05 ( -55.20%) displ. norm : 0.1691982 α lambda -0.1664884E-04 maximum displ.: 0.0788714 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -133.4268921 -0.133427E+03 0.402E-02 1.40 0.0 T 2 -133.4268924 -0.275475E-06 0.240E-02 1.40 1.0 T 3 -133.4268836 0.874300E-05 0.365E-02 1.40 1.0 T 4 -133.4268930 -0.939822E-05 0.619E-03 1.40 1.9 T 5 -133.4268935 -0.425254E-06 0.238E-03 1.40 4.9 T 6 -133.4268935 0.754707E-08 0.196E-03 1.40 5.9 T 7 -133.4268935 -0.635708E-07 0.118E-03 1.40 9.8 T 8 -133.4268935 -0.368050E-08 0.697E-04 1.40 16.6 T 9 -133.4268935 0.710401E-09 0.525E-04 1.40 22.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7269043 Eh change -0.2050102E-04 Eh gradient norm : 0.0013011 Eh/α predicted -0.8433062E-05 ( -58.87%) displ. norm : 0.2649058 α lambda -0.2506354E-04 maximum displ.: 0.1246458 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -133.4268005 -0.133427E+03 0.621E-02 1.40 0.0 T 2 -133.4268001 0.420184E-06 0.401E-02 1.40 1.0 T 3 -133.4267859 0.141827E-04 0.606E-02 1.40 1.0 T 4 -133.4268024 -0.164945E-04 0.906E-03 1.40 1.3 T 5 -133.4268035 -0.106937E-05 0.379E-03 1.40 3.0 T 6 -133.4268035 0.155398E-07 0.318E-03 1.40 3.6 T 7 -133.4268036 -0.110088E-06 0.149E-03 1.40 7.7 T 8 -133.4268036 -0.777317E-08 0.102E-03 1.40 11.3 T 9 -133.4268036 -0.527675E-08 0.753E-04 1.40 15.3 T 10 -133.4268036 -0.190403E-08 0.567E-04 1.40 20.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7269299 Eh change -0.2561412E-04 Eh gradient norm : 0.0017317 Eh/α predicted -0.1292645E-04 ( -49.53%) displ. norm : 0.2480245 α lambda -0.2076185E-04 maximum displ.: 0.1187170 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -133.4266889 -0.133427E+03 0.576E-02 1.41 0.0 T 2 -133.4266881 0.772278E-06 0.387E-02 1.41 1.0 T 3 -133.4266805 0.762333E-05 0.514E-02 1.41 1.0 T 4 -133.4266906 -0.100413E-04 0.127E-02 1.41 1.0 T 5 -133.4266915 -0.911960E-06 0.340E-03 1.41 3.4 T 6 -133.4266915 0.595207E-09 0.290E-03 1.41 4.0 T 7 -133.4266915 -0.560194E-07 0.150E-03 1.41 7.7 T 8 -133.4266915 -0.115107E-07 0.976E-04 1.41 11.8 T 9 -133.4266915 -0.321430E-08 0.708E-04 1.41 16.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7269508 Eh change -0.2083986E-04 Eh gradient norm : 0.0016600 Eh/α predicted -0.1066807E-04 ( -48.81%) displ. norm : 0.2280603 α lambda -0.1936818E-04 maximum displ.: 0.1099072 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -133.4270136 -0.133427E+03 0.525E-02 1.41 0.0 T 2 -133.4270142 -0.535556E-06 0.338E-02 1.40 1.0 T 3 -133.4270110 0.319738E-05 0.417E-02 1.41 1.0 T 4 -133.4270151 -0.416187E-05 0.932E-03 1.40 1.2 T 5 -133.4270155 -0.309263E-06 0.349E-03 1.40 3.3 T 6 -133.4270155 -0.106798E-07 0.277E-03 1.40 4.2 T 7 -133.4270155 -0.321540E-07 0.127E-03 1.40 9.1 T 8 -133.4270155 -0.905754E-08 0.919E-04 1.40 12.6 T 9 -133.4270155 -0.377656E-08 0.816E-04 1.40 14.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7269725 Eh change -0.2173371E-04 Eh gradient norm : 0.0012884 Eh/α predicted -0.9908323E-05 ( -54.41%) displ. norm : 0.2694709 α lambda -0.2429715E-04 maximum displ.: 0.1311082 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -133.4271129 -0.133427E+03 0.635E-02 1.41 0.0 T 2 -133.4271136 -0.682227E-06 0.426E-02 1.41 1.0 T 3 -133.4271103 0.323123E-05 0.455E-02 1.41 1.0 T 4 -133.4271153 -0.496099E-05 0.185E-02 1.41 1.0 T 5 -133.4271164 -0.108728E-05 0.383E-03 1.41 3.0 T 6 -133.4271164 -0.197807E-07 0.334E-03 1.41 3.5 T 7 -133.4271164 -0.439555E-07 0.161E-03 1.41 7.2 T 8 -133.4271165 -0.157075E-07 0.104E-03 1.41 11.1 T 9 -133.4271165 0.411418E-08 0.858E-04 1.41 13.5 T 10 -133.4271165 -0.277504E-08 0.593E-04 1.41 19.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270000 Eh change -0.2754085E-04 Eh gradient norm : 0.0012899 Eh/α predicted -0.1254178E-04 ( -54.46%) displ. norm : 0.2758103 α lambda -0.2533191E-04 maximum displ.: 0.1334578 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -133.4268305 -0.133427E+03 0.644E-02 1.41 0.0 T 2 -133.4268318 -0.136698E-05 0.461E-02 1.40 1.0 T 3 -133.4268317 0.155394E-06 0.411E-02 1.41 1.0 T 4 -133.4268338 -0.210347E-05 0.148E-02 1.41 1.0 T 5 -133.4268350 -0.124802E-05 0.352E-03 1.41 3.3 T 6 -133.4268351 -0.406228E-07 0.232E-03 1.40 5.0 T 7 -133.4268351 -0.250097E-07 0.177E-03 1.40 6.5 T 8 -133.4268351 -0.172172E-07 0.103E-03 1.40 11.2 T 9 -133.4268351 -0.471766E-08 0.896E-04 1.40 12.9 T 10 -133.4268351 -0.201229E-08 0.629E-04 1.40 18.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270268 Eh change -0.2674747E-04 Eh gradient norm : 0.0016635 Eh/α predicted -0.1309661E-04 ( -51.04%) displ. norm : 0.2212437 α lambda -0.1862756E-04 maximum displ.: 0.1065439 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -133.4267854 -0.133427E+03 0.506E-02 1.41 0.0 T 2 -133.4267857 -0.384990E-06 0.375E-02 1.41 1.0 T 3 -133.4267864 -0.672058E-06 0.304E-02 1.41 1.0 T 4 -133.4267875 -0.107534E-05 0.176E-02 1.41 1.0 T 5 -133.4267889 -0.137833E-05 0.342E-03 1.41 3.4 T 6 -133.4267889 -0.658157E-07 0.219E-03 1.41 5.3 T 7 -133.4267889 -0.108241E-07 0.133E-03 1.41 8.7 T 8 -133.4267890 -0.103065E-07 0.832E-04 1.41 13.9 T 9 -133.4267890 -0.227260E-08 0.692E-04 1.41 16.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270473 Eh change -0.2056316E-04 Eh gradient norm : 0.0013724 Eh/α predicted -0.9518127E-05 ( -53.71%) displ. norm : 0.2470873 α lambda -0.1890611E-04 maximum displ.: 0.1217668 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -133.4263341 -0.133426E+03 0.549E-02 1.41 0.0 T 2 -133.4263347 -0.682597E-06 0.412E-02 1.40 1.0 T 3 -133.4263355 -0.736810E-06 0.337E-02 1.41 1.0 T 4 -133.4263366 -0.112169E-05 0.131E-02 1.41 1.0 T 5 -133.4263377 -0.109806E-05 0.371E-03 1.41 3.1 T 6 -133.4263377 -0.504004E-07 0.224E-03 1.41 5.1 T 7 -133.4263378 -0.802481E-08 0.144E-03 1.41 8.0 T 8 -133.4263378 -0.129233E-07 0.899E-04 1.41 12.8 T 9 -133.4263378 -0.352171E-08 0.718E-04 1.41 16.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270669 Eh change -0.1953680E-04 Eh gradient norm : 0.0010959 Eh/α predicted -0.9712412E-05 ( -50.29%) displ. norm : 0.2197280 α lambda -0.1556504E-04 maximum displ.: 0.1106561 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -133.4260736 -0.133426E+03 0.463E-02 1.41 0.0 T 2 -133.4260743 -0.669338E-06 0.313E-02 1.41 1.0 T 3 -133.4260733 0.965885E-06 0.307E-02 1.41 1.0 T 4 -133.4260751 -0.179465E-05 0.110E-02 1.41 1.0 T 5 -133.4260759 -0.737093E-06 0.283E-03 1.41 4.1 T 6 -133.4260759 -0.294451E-07 0.190E-03 1.41 6.1 T 7 -133.4260759 -0.720354E-08 0.122E-03 1.41 9.5 T 8 -133.4260759 -0.941989E-08 0.691E-04 1.41 16.7 T 9 -133.4260759 0.346461E-10 0.620E-04 1.41 18.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270828 Eh change -0.1587624E-04 Eh gradient norm : 0.0012030 Eh/α predicted -0.7951768E-05 ( -49.91%) displ. norm : 0.1710430 α lambda -0.1408915E-04 maximum displ.: 0.0876896 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -133.4267439 -0.133427E+03 0.349E-02 1.40 0.0 T 2 -133.4267448 -0.912140E-06 0.209E-02 1.41 1.0 T 3 -133.4267434 0.137913E-05 0.224E-02 1.41 1.0 T 4 -133.4267450 -0.162044E-05 0.538E-03 1.41 2.1 T 5 -133.4267453 -0.283170E-06 0.213E-03 1.41 5.4 T 6 -133.4267453 -0.578038E-08 0.130E-03 1.41 8.9 T 7 -133.4267453 -0.112136E-07 0.108E-03 1.41 10.7 T 8 -133.4267453 -0.528999E-08 0.648E-04 1.41 17.8 T 9 -133.4267453 -0.148972E-08 0.444E-04 1.41 26.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7270977 Eh change -0.1491047E-04 Eh gradient norm : 0.0013227 Eh/α predicted -0.7141151E-05 ( -52.11%) displ. norm : 0.2296599 α lambda -0.1646453E-04 maximum displ.: 0.1247943 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -133.4261090 -0.133426E+03 0.457E-02 1.40 0.0 T 2 -133.4261097 -0.704431E-06 0.270E-02 1.40 1.0 T 3 -133.4260952 0.145139E-04 0.375E-02 1.41 1.0 T 4 -133.4261105 -0.152722E-04 0.739E-03 1.41 1.6 T 5 -133.4261111 -0.629372E-06 0.295E-03 1.41 3.9 T 6 -133.4261111 -0.472036E-07 0.187E-03 1.41 6.2 T 7 -133.4261112 -0.446010E-07 0.143E-03 1.41 8.1 T 8 -133.4261112 -0.701235E-08 0.806E-04 1.41 14.3 T 9 -133.4261112 -0.253144E-08 0.597E-04 1.41 19.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271134 Eh change -0.1572702E-04 Eh gradient norm : 0.0014439 Eh/α predicted -0.8428968E-05 ( -46.40%) displ. norm : 0.1628057 α lambda -0.1292046E-04 maximum displ.: 0.0854746 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -133.4267527 -0.133427E+03 0.315E-02 1.41 0.0 T 2 -133.4267524 0.308745E-06 0.202E-02 1.41 1.0 T 3 -133.4267447 0.763541E-05 0.313E-02 1.41 1.0 T 4 -133.4267534 -0.864755E-05 0.626E-03 1.41 1.8 T 5 -133.4267540 -0.648450E-06 0.238E-03 1.41 4.9 T 6 -133.4267541 -0.499210E-07 0.148E-03 1.41 7.8 T 7 -133.4267541 -0.141852E-07 0.115E-03 1.41 10.0 T 8 -133.4267541 -0.114325E-07 0.690E-04 1.41 16.7 T 9 -133.4267541 -0.269750E-08 0.539E-04 1.41 21.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271255 Eh change -0.1212989E-04 Eh gradient norm : 0.0010139 Eh/α predicted -0.6541178E-05 ( -46.07%) displ. norm : 0.1684297 α lambda -0.1128200E-04 maximum displ.: 0.0916572 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -133.4264729 -0.133426E+03 0.314E-02 1.41 0.0 T 2 -133.4264718 0.109411E-05 0.224E-02 1.41 1.0 T 3 -133.4264682 0.356920E-05 0.290E-02 1.41 1.0 T 4 -133.4264735 -0.528720E-05 0.733E-03 1.41 1.6 T 5 -133.4264742 -0.699508E-06 0.226E-03 1.41 5.1 T 6 -133.4264743 -0.339078E-07 0.171E-03 1.41 6.8 T 7 -133.4264743 -0.123540E-07 0.984E-04 1.41 11.7 T 8 -133.4264743 -0.760195E-08 0.718E-04 1.41 16.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271364 Eh change -0.1089655E-04 Eh gradient norm : 0.0011181 Eh/α predicted -0.5713351E-05 ( -47.57%) displ. norm : 0.1570219 α lambda -0.1129648E-04 maximum displ.: 0.0820735 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -133.4265316 -0.133427E+03 0.295E-02 1.41 0.0 T 2 -133.4265308 0.850592E-06 0.215E-02 1.41 1.0 T 3 -133.4265291 0.172642E-05 0.250E-02 1.41 1.0 T 4 -133.4265324 -0.332909E-05 0.705E-03 1.41 1.6 T 5 -133.4265327 -0.305894E-06 0.233E-03 1.41 4.9 T 6 -133.4265327 -0.186864E-07 0.197E-03 1.41 5.9 T 7 -133.4265327 -0.154749E-07 0.927E-04 1.41 12.5 T 8 -133.4265327 -0.450834E-08 0.730E-04 1.41 15.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271488 Eh change -0.1235637E-04 Eh gradient norm : 0.0012583 Eh/α predicted -0.5714347E-05 ( -53.75%) displ. norm : 0.2010249 α lambda -0.1307535E-04 maximum displ.: 0.1003157 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -133.4262080 -0.133426E+03 0.365E-02 1.41 0.0 T 2 -133.4262072 0.843411E-06 0.266E-02 1.41 1.0 T 3 -133.4262059 0.127914E-05 0.265E-02 1.41 1.0 T 4 -133.4262088 -0.295887E-05 0.115E-02 1.41 1.0 T 5 -133.4262093 -0.462380E-06 0.289E-03 1.41 4.0 T 6 -133.4262093 -0.168877E-07 0.219E-03 1.41 5.3 T 7 -133.4262093 -0.151205E-07 0.112E-03 1.41 10.3 T 8 -133.4262093 -0.729889E-08 0.944E-04 1.41 12.2 T 9 -133.4262093 -0.258296E-08 0.618E-04 1.41 18.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271621 Eh change -0.1335358E-04 Eh gradient norm : 0.0012845 Eh/α predicted -0.6658556E-05 ( -50.14%) displ. norm : 0.2306756 α lambda -0.1176521E-04 maximum displ.: 0.1157151 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -133.4255085 -0.133426E+03 0.445E-02 1.41 0.0 T 2 -133.4255084 0.125255E-06 0.304E-02 1.41 1.0 T 3 -133.4255068 0.156394E-05 0.311E-02 1.41 1.0 T 4 -133.4255098 -0.298373E-05 0.984E-03 1.41 1.2 T 5 -133.4255103 -0.506044E-06 0.328E-03 1.41 3.5 T 6 -133.4255103 -0.125842E-07 0.320E-03 1.41 3.6 T 7 -133.4255103 -0.362375E-07 0.158E-03 1.41 7.3 T 8 -133.4255104 -0.135959E-07 0.125E-03 1.41 9.3 T 9 -133.4255104 -0.350863E-08 0.788E-04 1.41 14.6 T 10 -133.4255104 -0.962228E-08 0.353E-04 1.41 32.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271729 Eh change -0.1078002E-04 Eh gradient norm : 0.0010488 Eh/α predicted -0.6026627E-05 ( -44.09%) displ. norm : 0.1833474 α lambda -0.9512303E-05 maximum displ.: 0.0883111 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -133.4257735 -0.133426E+03 0.345E-02 1.41 0.0 T 2 -133.4257736 -0.981759E-07 0.222E-02 1.41 1.0 T 3 -133.4257721 0.151827E-05 0.257E-02 1.41 1.0 T 4 -133.4257742 -0.205480E-05 0.698E-03 1.41 1.7 T 5 -133.4257743 -0.170159E-06 0.208E-03 1.41 5.6 T 6 -133.4257743 -0.444615E-08 0.179E-03 1.41 6.5 T 7 -133.4257744 -0.112437E-07 0.936E-04 1.41 12.3 T 8 -133.4257744 -0.334003E-08 0.746E-04 1.41 15.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271831 Eh change -0.1023028E-04 Eh gradient norm : 0.0008418 Eh/α predicted -0.4829997E-05 ( -52.79%) displ. norm : 0.2372558 α lambda -0.1117459E-04 maximum displ.: 0.1166213 α in ANC's #1, #3, #5, ... * RMSD in coord.: 0.4928530 α energy gain -0.4691510E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8984812089360930E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010077 0.010133 0.010216 0.010274 0.010504 0.010582 0.010670 0.010795 0.010921 0.011197 0.011313 Highest eigenvalues 2.191468 2.192967 2.248284 2.265758 2.321629 2.324173 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -133.4253926 -0.133425E+03 0.461E-02 1.41 0.0 T 2 -133.4253928 -0.248279E-06 0.295E-02 1.41 1.0 T 3 -133.4253902 0.264787E-05 0.365E-02 1.41 1.0 T 4 -133.4253935 -0.333313E-05 0.944E-03 1.41 1.2 T 5 -133.4253938 -0.326219E-06 0.270E-03 1.41 4.3 T 6 -133.4253938 -0.794799E-08 0.220E-03 1.41 5.2 T 7 -133.4253939 -0.199525E-07 0.128E-03 1.41 9.0 T 8 -133.4253939 -0.814728E-08 0.923E-04 1.41 12.5 T 9 -133.4253939 -0.227431E-08 0.621E-04 1.41 18.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.7271956 Eh change -0.1242692E-04 Eh gradient norm : 0.0013863 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0256255 α lambda -0.7184496E-05 maximum displ.: 0.0098173 α in ANC's #7, #15, #5, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -133.4264058 -0.133426E+03 0.712E-03 1.41 0.0 T 2 -133.4264058 -0.451268E-07 0.538E-03 1.41 2.1 T 3 -133.4264058 -0.648726E-09 0.510E-03 1.41 2.3 T 4 -133.4264059 -0.634143E-07 0.140E-03 1.41 8.2 T 5 -133.4264059 -0.223270E-07 0.663E-04 1.41 17.4 T 6 -133.4264059 -0.131405E-08 0.386E-04 1.41 29.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272028 Eh change -0.7192559E-05 Eh gradient norm : 0.0005034 Eh/α predicted -0.3698597E-05 ( -48.58%) displ. norm : 0.0244768 α lambda 0.8530453E-06 maximum displ.: 0.0093542 α in ANC's #7, #15, #5, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -133.4273804 -0.133427E+03 0.688E-03 1.41 0.0 T 2 -133.4273805 -0.403806E-07 0.528E-03 1.41 2.2 T 3 -133.4273805 -0.653839E-08 0.490E-03 1.41 2.4 T 4 -133.4273805 -0.541597E-07 0.145E-03 1.41 8.0 T 5 -133.4273806 -0.206228E-07 0.670E-04 1.41 17.2 T 6 -133.4273806 -0.137663E-08 0.428E-04 1.41 26.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272021 Eh change 0.6077100E-06 Eh gradient norm : 0.0016169 Eh/α predicted 0.4243637E-06 ( -30.17%) displ. norm : 0.0227337 α lambda -0.6494062E-05 maximum displ.: 0.0083673 α in ANC's #7, #5, #15, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -133.4267934 -0.133427E+03 0.671E-03 1.41 0.0 T 2 -133.4267934 -0.459102E-08 0.490E-03 1.41 2.4 T 3 -133.4267935 -0.229953E-07 0.355E-03 1.41 3.3 T 4 -133.4267935 -0.106108E-07 0.259E-03 1.41 4.5 T 5 -133.4267935 -0.571909E-07 0.525E-04 1.41 22.0 T 6 -133.4267935 -0.219563E-08 0.239E-04 1.41 48.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272087 Eh change -0.6599331E-05 Eh gradient norm : 0.0007827 Eh/α predicted -0.3248003E-05 ( -50.78%) displ. norm : 0.0519174 α lambda -0.6557198E-05 maximum displ.: 0.0212477 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -133.4259511 -0.133426E+03 0.126E-02 1.41 0.0 T 2 -133.4259512 -0.899106E-07 0.847E-03 1.41 1.4 T 3 -133.4259510 0.150405E-06 0.870E-03 1.41 1.3 T 4 -133.4259513 -0.253812E-06 0.329E-03 1.41 3.5 T 5 -133.4259513 -0.507611E-07 0.891E-04 1.41 13.0 T 6 -133.4259513 -0.314768E-08 0.633E-04 1.41 18.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272125 Eh change -0.3716796E-05 Eh gradient norm : 0.0010265 Eh/α predicted -0.3284181E-05 ( -11.64%) displ. norm : 0.0550774 α lambda -0.5613397E-05 maximum displ.: 0.0196559 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -133.4259876 -0.133426E+03 0.136E-02 1.41 0.0 T 2 -133.4259877 -0.259433E-07 0.107E-02 1.41 1.1 T 3 -133.4259878 -0.149639E-06 0.781E-03 1.41 1.5 T 4 -133.4259878 -0.232836E-07 0.572E-03 1.41 2.0 T 5 -133.4259879 -0.102513E-06 0.901E-04 1.41 12.8 T 6 -133.4259879 -0.419740E-08 0.668E-04 1.41 17.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272159 Eh change -0.3477914E-05 Eh gradient norm : 0.0010237 Eh/α predicted -0.2811196E-05 ( -19.17%) displ. norm : 0.0289631 α lambda -0.3398270E-05 maximum displ.: 0.0121980 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -133.4266205 -0.133427E+03 0.739E-03 1.41 0.0 T 2 -133.4266205 -0.251795E-07 0.497E-03 1.41 2.3 T 3 -133.4266205 0.186575E-07 0.475E-03 1.41 2.4 T 4 -133.4266206 -0.477374E-07 0.114E-03 1.41 10.1 T 5 -133.4266206 -0.881766E-08 0.508E-04 1.41 22.7 T 6 -133.4266206 -0.432379E-09 0.363E-04 1.41 31.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.028 sec * total energy : -131.7272188 Eh change -0.2830579E-05 Eh gradient norm : 0.0005196 Eh/α predicted -0.1701336E-05 ( -39.89%) displ. norm : 0.0298217 α lambda -0.2194944E-05 maximum displ.: 0.0141106 α in ANC's #1, #3, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 99 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0266942 Eh -16.7508 kcal/mol total RMSD : 1.6132050 a0 0.8537 Å total power (kW/mol): -0.7079343 (step) -5.4684 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.816 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.419 sec ( 3.273%) ANC generation ... 0 min, 0.027 sec ( 0.210%) coordinate transformation ... 0 min, 0.005 sec ( 0.040%) single point calculation ... 0 min, 12.174 sec ( 94.989%) optimization log ... 0 min, 0.041 sec ( 0.322%) hessian update ... 0 min, 0.005 sec ( 0.042%) rational function ... 0 min, 0.035 sec ( 0.275%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -1.88337242841186 1.01738895329750 6.55182293688828 Mo -3.16545031854162 2.20257392691065 5.43133388895180 N -4.56027095373366 2.19843198837439 6.82080074540407 C -4.38090082412080 3.09420931012641 7.95946305449502 C -2.88960626810499 3.18054373765216 8.23358796149250 N -2.16713660587528 3.42357994259418 6.95227868528097 C -0.75434187263558 2.99881060346956 7.13571763949972 C -0.69839583815225 1.45784722480891 7.23448085493803 C -2.24122264262594 4.87808034837327 6.61967800361271 C -2.83217544648922 5.06615335190417 5.21627906052855 N -3.79148722197332 3.98947998562336 4.99412078513016 H 0.20749077250823 1.06700431302226 6.75608897749006 H -0.70301432685730 1.11286763399682 8.27537586117818 H -0.17947633354344 3.33899192891992 6.26894707702188 H -0.34182660613150 3.45992611915116 8.03892681559332 H -3.33166363156961 6.03682430614829 5.12425969660218 H -2.05101457675212 4.99653513439131 4.44782008398562 H -2.89044709594609 5.37935761128075 7.34161782366139 H -1.25050352399129 5.33475134978262 6.67683268559854 H -4.91515231989419 2.70775153225272 8.83319762260074 H -4.82413541585419 4.07080479269631 7.71379380694000 H -2.56811122284338 2.22889374238152 8.66555952521357 H -2.66286118735337 3.97441516818795 8.95106573584069 C -2.23231675071425 -0.11538197444996 6.03030667009377 N -3.37585149463097 0.16072446750196 5.40210041799495 C -4.08013574585607 -0.04875905506885 4.26941689927106 O -4.43985846829258 1.05304287520149 3.80769446909779 C -4.38728057739873 -1.34584656307238 3.68087301010406 C -4.96766190793445 -1.40032029545800 2.40886407413293 C -5.26109701728496 -2.62532223870961 1.84034003191983 C -4.98660090701329 -3.80057487925785 2.52372681401484 C -4.41886157655806 -3.73723102276995 3.78941237076600 Br -4.03963043463920 -5.35294583446175 4.74294355782683 C -4.11457495652348 -2.52525244970616 4.37961601892035 C -5.03375524672704 4.30918061200808 4.64227627752668 N -5.50880923805130 5.50659276284240 4.62148618457802 C -6.78403356962834 5.72159042696806 4.15493855410341 O -7.30104759983621 5.04987956453120 3.27341638618031 C -7.46812511092896 6.87355385203845 4.79436551001318 C -8.74965622145182 7.22577471140256 4.37550102821963 C -9.42000866304625 8.27086262132268 4.98435032627622 C -8.82808247249137 8.96864459113820 6.02562172945040 C -7.55461399833102 8.60824929662664 6.43415940057276 Br -6.72987275487704 9.54347004514943 7.87884317639339 C -6.86291147403304 7.57605565927675 5.83192083990652 C -5.82687239750849 1.92189770404636 6.54622774798506 N -6.82043818670593 2.50066951480369 7.14189218638738 C -8.09470648060013 2.18110278056745 6.74622357781542 O -8.40796620317949 1.14009894569931 6.18262133476635 C -9.07865610361252 3.24249547044488 7.08563955317319 C -8.80689442993874 4.20162319957190 8.05746623543438 C -9.74097922674974 5.18068584230800 8.34362946901247 C -10.94282733020521 5.22635649891409 7.65607723666001 C -11.19803069385997 4.27185776707083 6.68433229205169 Br -12.84523105262834 4.34499128795990 5.71217994121850 C -10.28728224608391 3.27508297824623 6.39624636372174 H -1.66939424341319 -1.05545713043458 6.03205003980931 H -5.17697123524126 -0.47777990736762 1.88940819197463 H -5.70810402162024 -2.67353336826117 0.85983493682042 H -5.21560624937661 -4.75739028359934 2.08075207050516 H -3.69923959416404 -2.49620374643770 5.37438430461035 H -5.67924715681733 3.44619061486294 4.40765134303525 H -9.20283678404940 6.66606471660154 3.57063154327567 H -10.41099572975102 8.54329102143357 4.65513707293328 H -9.35001184218555 9.77989602211389 6.50996869391103 H -5.86943749595740 7.31076046745183 6.15360899532819 H -6.00334875364037 1.21644631731135 5.71961498868679 H -7.86786617206119 4.15842687615759 8.58442180583553 H -9.53718754831990 5.91962615620714 9.10333591414819 H -11.67335322007321 5.99170713836347 7.86733021798428 H -10.48876407919412 2.52501918023743 5.64513822212987 N -1.90772149653295 2.20807382995863 4.20962211442546 N -0.98302659643944 2.20478767327053 3.33350986307688 H -0.95512837464752 2.93456283749783 2.61784603519430 H -0.47189398027895 1.34367041659008 3.11956163275343 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0746 N1-C8=1.4367 N1-C24=1.2950 Mo2-N1=2.0746 Mo2-N3=1.9688 Mo2-N6=2.1911 Mo2-N11=1.9432 Mo2-C24=2.5695 Mo2-N25=2.0529 Mo2-C26=2.6935 Mo2-O27=2.3626 Mo2-N72=1.7534 N3-Mo2=1.9688 N3-C4=1.4598 N3-C46=1.3252 C4-N3=1.4598 C4-C5=1.5187 C4-H20=1.0946 C4-H21=1.1002 C5-C4=1.5187 C5-N6=1.4909 C5-H22=1.0934 C5-H23=1.0938 N6-Mo2=2.1911 N6-C5=1.4909 N6-C7=1.4866 N6-C9=1.4939 C7-N6=1.4866 C7-C8=1.5451 C7-H14=1.0943 C7-H15=1.0948 C8-N1=1.4367 C8-C7=1.5451 C8-H12=1.0965 C8-H13=1.0966 C9-N6=1.4939 C9-C10=1.5343 C9-H18=1.0927 C9-H19=1.0924 C10-C9=1.5343 C10-N11=1.4591 C10-H16=1.0955 C10-H17=1.0980 N11-Mo2=1.9432 N11-C10=1.4591 N11-C35=1.3301 H12-C8=1.0965 H13-C8=1.0966 H14-C7=1.0943 H15-C7=1.0948 H16-C10=1.0955 H17-C10=1.0980 H18-C9=1.0927 H19-C9=1.0924 H20-C4=1.0946 H21-C4=1.1002 H22-C5=1.0934 H23-C5=1.0938 C24-N1=1.2950 C24-Mo2=2.5695 C24-N25=1.3336 C24-H57=1.0957 N25-Mo2=2.0529 N25-C24=1.3336 N25-C26=1.3501 C26-Mo2=2.6935 C26-N25=1.3501 C26-O27=1.2476 C26-C28=1.4571 O27-Mo2=2.3626 O27-C26=1.2476 C28-C26=1.4571 C28-C29=1.3992 C28-C34=1.3977 C29-C28=1.3992 C29-C30=1.3820 C29-H58=1.0792 C30-C29=1.3820 C30-C31=1.3869 C30-H59=1.0787 C31-C30=1.3869 C31-C32=1.3886 C31-H60=1.0790 C32-C31=1.3886 C32-Br33=1.9140 C32-C34=1.3820 Br33-C32=1.9140 C34-C28=1.3977 C34-C32=1.3820 C34-H61=1.0784 C35-N11=1.3301 C35-N36=1.2884 C35-H62=1.1029 N36-C35=1.2884 N36-C37=1.3748 C37-N36=1.3748 C37-O38=1.2229 C37-C39=1.4845 O38-C37=1.2229 C39-C37=1.4845 C39-C40=1.3935 C39-C45=1.3915 C40-C39=1.3935 C40-C41=1.3829 C40-H63=1.0800 C41-C40=1.3829 C41-C42=1.3862 C41-H64=1.0792 C42-C41=1.3862 C42-C43=1.3851 C42-H65=1.0794 C43-C42=1.3851 C43-Br44=1.9084 C43-C45=1.3808 Br44-C43=1.9084 C45-C39=1.3915 C45-C43=1.3808 C45-H66=1.0774 C46-N3=1.3252 C46-N47=1.2950 C46-H67=1.1010 N47-C46=1.2950 N47-C48=1.3720 C48-N47=1.3720 C48-O49=1.2245 C48-C50=1.4866 O49-C48=1.2245 C50-C48=1.4866 C50-C51=1.3922 C50-C56=1.3918 C51-C50=1.3922 C51-C52=1.3831 C51-H68=1.0776 C52-C51=1.3831 C52-C53=1.3854 C52-H69=1.0792 C53-C52=1.3854 C53-C54=1.3858 C53-H70=1.0789 C54-C53=1.3858 C54-Br55=1.9141 C54-C56=1.3806 Br55-C54=1.9141 C56-C50=1.3918 C56-C54=1.3806 C56-H71=1.0804 H57-C24=1.0957 H58-C29=1.0792 H59-C30=1.0787 H60-C31=1.0790 H61-C34=1.0784 H62-C35=1.1029 H63-C40=1.0800 H64-C41=1.0792 H65-C42=1.0794 H66-C45=1.0774 H67-C46=1.1010 H68-C51=1.0776 H69-C52=1.0792 H70-C53=1.0789 H71-C56=1.0804 N72-Mo2=1.7534 N72-N73=1.2738 N73-N72=1.2738 N73-H74=1.0225 N73-H75=1.0240 H74-N73=1.0225 H75-N73=1.0240 C H Rav=1.0885 sigma=0.0089 Rmin=1.0774 Rmax=1.1029 27 C C Rav=1.4167 sigma=0.0531 Rmin=1.3806 Rmax=1.5451 24 N H Rav=1.0232 sigma=0.0007 Rmin=1.0225 Rmax=1.0240 2 N C Rav=1.3861 sigma=0.0746 Rmin=1.2884 Rmax=1.4939 15 N N Rav=1.2738 sigma=0.0000 Rmin=1.2738 Rmax=1.2738 1 O C Rav=1.2317 sigma=0.0113 Rmin=1.2229 Rmax=1.2476 3 Br C Rav=1.9122 sigma=0.0027 Rmin=1.9084 Rmax=1.9141 3 Mo C Rav=2.6315 sigma=0.0620 Rmin=2.5695 Rmax=2.6935 2 Mo N Rav=1.9973 sigma=0.1353 Rmin=1.7534 Rmax=2.1911 6 Mo O Rav=2.3626 sigma=0.0000 Rmin=2.3626 Rmax=2.3626 1 selected bond angles (degree) -------------------- C8-N1-Mo2=126.24 C24-N1-Mo2= 96.64 C24-N1-C8=132.98 N3-Mo2-N1= 93.18 N6-Mo2-N1= 70.24 N6-Mo2-N3= 80.45 N11-Mo2-N1=147.77 N11-Mo2-N3= 86.13 N11-Mo2-N6= 77.91 C24-Mo2-N1= 30.04 C24-Mo2-N3= 95.21 C24-Mo2-N6=100.10 C24-Mo2-N11=177.41 N25-Mo2-N1= 60.19 N25-Mo2-N3= 86.29 N25-Mo2-N6=127.65 N25-Mo2-N11=151.45 N25-Mo2-C24= 31.05 C26-Mo2-N1= 88.01 C26-Mo2-N3= 93.56 C26-Mo2-N6=156.92 C26-Mo2-N11=124.20 C26-Mo2-C24= 57.99 C26-Mo2-N25= 29.27 O27-Mo2-N1=115.25 O27-Mo2-N3= 95.84 O27-Mo2-N6=173.70 O27-Mo2-N11= 96.84 O27-Mo2-C24= 85.25 O27-Mo2-N25= 56.70 O27-Mo2-C26= 27.59 N72-Mo2-N1= 86.26 N72-Mo2-N3=179.28 N72-Mo2-N6= 98.92 N72-Mo2-N11= 94.10 N72-Mo2-C24= 84.53 N72-Mo2-N25= 93.83 N72-Mo2-C26= 86.88 N72-Mo2-O27= 84.81 C4-N3-Mo2=117.52 C46-N3-Mo2=122.10 C46-N3-C4=114.02 C5-C4-N3=107.24 H20-C4-N3=110.24 H20-C4-C5=110.81 H21-C4-N3=108.72 H21-C4-C5=112.67 H21-C4-H20=107.16 N6-C5-C4=109.27 H22-C5-C4=108.09 H22-C5-N6=109.81 H23-C5-C4=111.30 H23-C5-N6=110.18 H23-C5-H22=108.15 C5-N6-Mo2=106.56 C7-N6-Mo2=111.07 C7-N6-C5=107.93 C9-N6-Mo2=111.43 C9-N6-C5=109.03 C9-N6-C7=110.66 C8-C7-N6=109.10 H14-C7-N6=108.22 H14-C7-C8=109.98 H15-C7-N6=109.85 H15-C7-C8=110.71 H15-C7-H14=108.94 C7-C8-N1=104.21 H12-C8-N1=111.40 H12-C8-C7=110.95 H13-C8-N1=110.55 H13-C8-C7=111.98 H13-C8-H12=107.79 C10-C9-N6=110.00 H18-C9-N6=109.21 H18-C9-C10=108.62 H19-C9-N6=110.51 H19-C9-C10=110.24 H19-C9-H18=108.21 N11-C10-C9=107.58 H16-C10-C9=111.16 H16-C10-N11=109.95 H17-C10-C9=111.00 H17-C10-N11=108.33 H17-C10-H16=108.77 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=254.38 N3-Mo2-N1-C24= 94.92 N6-Mo2-N1-C8=333.04 N6-Mo2-N1-C24=173.59 N11-Mo2-N1-C8=342.16 N11-Mo2-N1-C24=182.70 C24-Mo2-N1-C8=159.46 N25-Mo2-N1-C8=170.49 N25-Mo2-N1-C24= 11.03 C26-Mo2-N1-C8=160.92 C26-Mo2-N1-C24= 1.46 O27-Mo2-N1-C8=156.39 O27-Mo2-N1-C24=356.93 N72-Mo2-N1-C8= 73.92 N72-Mo2-N1-C24=274.46 C4-N3-Mo2-N1= 78.78 C4-N3-Mo2-N6= 9.44 C4-N3-Mo2-N11=291.06 C4-N3-Mo2-C24=108.83 C4-N3-Mo2-N25=138.61 C4-N3-Mo2-C26=166.99 C4-N3-Mo2-O27=194.57 C4-N3-Mo2-N72= 39.18 C46-N3-Mo2-N1=229.09 C46-N3-Mo2-N6=159.75 C46-N3-Mo2-N11= 81.37 C46-N3-Mo2-C24=259.15 C46-N3-Mo2-N25=288.92 C46-N3-Mo2-C26=317.30 C46-N3-Mo2-O27=344.89 C46-N3-Mo2-N72=189.50 C5-C4-N3-Mo2=326.38 C5-C4-N3-C46=173.73 H20-C4-N3-Mo2=205.66 H20-C4-N3-C46= 53.01 H21-C4-N3-Mo2= 88.47 H21-C4-N3-C46=295.82 N6-C5-C4-N3= 47.55 N6-C5-C4-H20=167.91 N6-C5-C4-H21=287.96 H22-C5-C4-N3=288.08 H22-C5-C4-H20= 48.44 H22-C5-C4-H21=168.49 H23-C5-C4-N3=169.45 H23-C5-C4-H20=289.81 H23-C5-C4-H21= 49.86 C5-N6-Mo2-N1=280.31 C5-N6-Mo2-N3= 17.22 C5-N6-Mo2-N11=105.27 C5-N6-Mo2-C24=283.57 C5-N6-Mo2-N25=299.49 C5-N6-Mo2-C26=300.76 C5-N6-Mo2-O27= 71.53 C5-N6-Mo2-N72=197.58 C7-N6-Mo2-N1= 37.62 C7-N6-Mo2-N3=134.52 C7-N6-Mo2-N11=222.57 C7-N6-Mo2-C24= 40.87 C7-N6-Mo2-N25= 56.80 C7-N6-Mo2-C26= 58.06 C7-N6-Mo2-O27=188.84 C7-N6-Mo2-N72=314.88 C9-N6-Mo2-N1=161.49 C9-N6-Mo2-N3=258.39 C9-N6-Mo2-N11=346.45 C9-N6-Mo2-C24=164.75 C9-N6-Mo2-N25=180.67 C9-N6-Mo2-C26=181.94 C9-N6-Mo2-O27=312.71 C9-N6-Mo2-N72= 78.76 Mo2-N6-C5-C4=320.52 Mo2-N6-C5-H22= 78.92 Mo2-N6-C5-H23=197.94 C7-N6-C5-C4=201.16 C7-N6-C5-H22=319.55 C7-N6-C5-H23= 78.58 C9-N6-C5-C4= 80.90 C9-N6-C5-H22=199.30 C9-N6-C5-H23=318.33 C8-C7-N6-Mo2=314.00 C8-C7-N6-C5= 70.46 C8-C7-N6-C9=189.68 H14-C7-N6-Mo2= 73.64 H14-C7-N6-C5=190.10 H14-C7-N6-C9=309.33 H15-C7-N6-Mo2=192.47 H15-C7-N6-C5=308.93 H15-C7-N6-C9= 68.15 C7-C8-N1-Mo2= 9.20 C7-C8-N1-C24=160.75 H12-C8-N1-Mo2=249.51 H12-C8-N1-C24= 41.06 H13-C8-N1-Mo2=129.68 H13-C8-N1-C24=281.23 N1-C8-C7-N6= 24.25 N1-C8-C7-H14=265.70 N1-C8-C7-H15=145.25 H12-C8-C7-N6=144.25 H12-C8-C7-H14= 25.69 H12-C8-C7-H15=265.25 H13-C8-C7-N6=264.73 H13-C8-C7-H14=146.17 H13-C8-C7-H15= 25.73 C10-C9-N6-Mo2=352.46 C10-C9-N6-C5=235.13 C10-C9-N6-C7=116.57 H18-C9-N6-Mo2=111.58 H18-C9-N6-C5=354.25 H18-C9-N6-C7=235.69 H19-C9-N6-Mo2=230.51 H19-C9-N6-C5=113.17 H19-C9-N6-C7=354.61 N11-C10-C9-N6= 32.52 N11-C10-C9-H18=273.04 N11-C10-C9-H19=154.64 H16-C10-C9-N6=152.96 H16-C10-C9-H18= 33.48 H16-C10-C9-H19=275.08 H17-C10-C9-N6=274.17 H17-C10-C9-H18=154.69 H17-C10-C9-H19= 36.29 CMA Distance (Angstroems) --------------------------- R(CMA): 8.0353 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 233 : : # shells 125 : : # electrons 238 : : 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 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.4266206 -0.133427E+03 0.236E-04 1.41 0.0 T 2 -133.4266206 0.717364E-10 0.318E-04 1.41 36.3 T 3 -133.4266206 -0.374456E-09 0.156E-04 1.41 74.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8671902 -23.5974 ... ... ... ... 113 2.0000 -0.4287554 -11.6670 114 2.0000 -0.4277692 -11.6402 115 2.0000 -0.4231871 -11.5155 116 2.0000 -0.4189035 -11.3989 117 2.0000 -0.4182017 -11.3798 118 2.0000 -0.4179888 -11.3741 119 2.0000 -0.4140802 -11.2677 (HOMO) 120 -0.3621758 -9.8553 (LUMO) 121 -0.3414535 -9.2914 122 -0.3163844 -8.6093 123 -0.3128829 -8.5140 124 -0.3065623 -8.3420 ... ... ... 233 1.4842306 40.3880 ------------------------------------------------------------- HL-Gap 0.0519044 Eh 1.4124 eV Fermi-level -0.3881086 Eh -10.5610 eV SCC (total) 0 d, 0 h, 0 min, 0.069 sec SCC setup ... 0 min, 0.002 sec ( 2.517%) Dispersion ... 0 min, 0.001 sec ( 1.560%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.008 sec ( 10.965%) iterations ... 0 min, 0.029 sec ( 42.736%) molecular gradient ... 0 min, 0.028 sec ( 40.303%) printout ... 0 min, 0.001 sec ( 1.655%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.727218773601 Eh :: :: total w/o Gsasa/hb -131.678291454260 Eh :: :: gradient norm 0.000520396580 Eh/a0 :: :: HOMO-LUMO gap 1.412390388758 eV :: ::.................................................:: :: SCC energy -133.426620567059 Eh :: :: -> isotropic ES 0.308020667190 Eh :: :: -> anisotropic ES -0.030239089152 Eh :: :: -> anisotropic XC 0.065289991647 Eh :: :: -> dispersion -0.113055769761 Eh :: :: -> Gsolv -0.140830995310 Eh :: :: -> Gelec -0.091903675968 Eh :: :: -> Gsasa -0.053451199213 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.695559746390 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 31.07 min estimated wall time 2.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.64 10.36 11.10 13.74 21.77 24.83 eigval : 27.43 33.26 40.62 43.29 49.72 61.10 eigval : 67.22 75.36 81.91 87.40 100.36 107.18 eigval : 111.54 123.39 133.19 146.82 155.37 160.32 eigval : 160.94 168.21 174.13 174.97 182.94 183.55 eigval : 199.97 210.15 212.81 230.99 237.59 252.48 eigval : 253.96 261.27 268.38 271.50 279.37 280.41 eigval : 286.20 291.71 295.67 305.50 314.99 333.17 eigval : 351.30 362.03 371.29 379.42 386.53 387.09 eigval : 391.26 396.46 411.16 433.80 436.87 441.04 eigval : 450.17 452.79 461.01 462.88 476.02 489.32 eigval : 493.08 509.41 513.48 556.45 582.98 603.92 eigval : 616.87 617.16 621.30 627.22 634.22 637.00 eigval : 637.41 648.47 657.12 662.38 680.04 690.57 eigval : 708.04 712.16 730.15 733.08 796.48 796.74 eigval : 799.24 801.38 815.18 834.33 842.20 862.63 eigval : 864.21 873.72 878.14 878.51 886.66 899.20 eigval : 908.10 908.71 911.76 914.27 925.54 930.65 eigval : 932.17 934.22 956.77 967.60 981.22 982.62 eigval : 983.51 1022.52 1031.68 1045.30 1056.89 1064.56 eigval : 1072.14 1084.91 1087.59 1089.38 1093.33 1095.00 eigval : 1101.99 1107.54 1110.92 1115.40 1118.26 1118.65 eigval : 1139.27 1146.69 1150.18 1161.55 1171.72 1171.99 eigval : 1174.18 1175.47 1183.90 1196.97 1210.74 1215.33 eigval : 1222.52 1230.39 1234.30 1246.95 1247.86 1265.12 eigval : 1278.65 1285.25 1294.10 1299.07 1305.25 1317.71 eigval : 1321.17 1323.76 1324.82 1331.06 1335.24 1392.14 eigval : 1398.89 1403.62 1408.68 1410.66 1426.86 1431.22 eigval : 1437.24 1438.10 1438.67 1447.69 1452.22 1455.39 eigval : 1466.07 1472.18 1474.69 1516.75 1519.78 1549.28 eigval : 1554.41 1562.53 1563.10 1568.09 1575.33 1578.20 eigval : 1579.97 1590.35 1652.29 1654.50 2809.38 2831.19 eigval : 2883.99 2884.51 2901.66 2914.64 2931.83 2951.07 eigval : 2954.41 2955.64 2960.03 2962.98 2976.20 2978.11 eigval : 2980.38 3088.93 3089.53 3092.37 3094.97 3098.41 eigval : 3103.56 3103.62 3104.37 3109.01 3111.44 3118.18 eigval : 3120.60 3209.60 3241.48 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8671903 -23.5974 ... ... ... ... 107 2.0000 -0.4425582 -12.0426 108 2.0000 -0.4383436 -11.9279 109 2.0000 -0.4372771 -11.8989 110 2.0000 -0.4354863 -11.8502 111 2.0000 -0.4326549 -11.7731 112 2.0000 -0.4308901 -11.7251 113 2.0000 -0.4287555 -11.6670 114 2.0000 -0.4277692 -11.6402 115 2.0000 -0.4231872 -11.5155 116 2.0000 -0.4189035 -11.3989 117 2.0000 -0.4182018 -11.3799 118 2.0000 -0.4179890 -11.3741 119 2.0000 -0.4140802 -11.2677 (HOMO) 120 -0.3621758 -9.8553 (LUMO) 121 -0.3414535 -9.2914 122 -0.3163844 -8.6093 123 -0.3128829 -8.5140 124 -0.3065624 -8.3420 125 -0.2979992 -8.1090 126 -0.2891525 -7.8682 127 -0.2878451 -7.8327 128 -0.2652581 -7.2180 129 -0.2651639 -7.2155 130 -0.2551035 -6.9417 ... ... ... 233 1.4842309 40.3880 ------------------------------------------------------------- HL-Gap 0.0519044 Eh 1.4124 eV Fermi-level -0.3881086 Eh -10.5610 eV # Z covCN q C6AA α(0) 1 7 N 2.833 -0.161 24.464 7.346 2 42 Mo 7.418 0.584 358.783 38.958 3 7 N 2.687 -0.276 27.123 7.735 4 6 C 3.882 0.004 20.462 6.431 5 6 C 3.849 -0.035 21.173 6.545 6 7 N 3.537 -0.110 23.394 7.184 7 6 C 3.810 -0.043 21.342 6.576 8 6 C 3.757 -0.015 20.895 6.517 9 6 C 3.795 -0.036 21.217 6.559 10 6 C 3.905 -0.023 20.924 6.502 11 7 N 2.684 -0.209 25.539 7.506 12 1 H 0.924 0.132 1.518 1.927 13 1 H 0.924 0.134 1.504 1.918 14 1 H 0.924 0.129 1.544 1.943 15 1 H 0.924 0.141 1.454 1.886 16 1 H 0.924 0.114 1.662 2.016 17 1 H 0.923 0.106 1.728 2.056 18 1 H 0.924 0.121 1.604 1.981 19 1 H 0.924 0.135 1.495 1.912 20 1 H 0.924 0.092 1.863 2.134 21 1 H 0.923 0.075 2.030 2.228 22 1 H 0.924 0.110 1.694 2.035 23 1 H 0.924 0.126 1.567 1.957 24 6 C 3.333 0.141 22.773 7.565 25 7 N 2.850 -0.204 25.425 7.489 26 6 C 3.161 0.288 21.874 7.645 27 8 O 1.452 -0.329 19.709 5.983 28 6 C 2.974 -0.003 28.098 8.695 29 6 C 2.921 -0.011 28.297 8.723 30 6 C 2.919 -0.014 28.354 8.732 31 6 C 2.981 -0.014 28.362 8.736 32 6 C 2.913 0.100 25.789 8.327 33 35 Br 1.057 -0.156 189.365 22.188 34 6 C 2.992 -0.028 28.685 8.786 35 6 C 2.943 0.184 24.071 8.047 36 7 N 1.836 -0.295 28.485 7.909 37 6 C 2.806 0.293 22.044 7.692 38 8 O 0.858 -0.468 23.086 6.442 39 6 C 2.980 -0.017 28.417 8.744 40 6 C 2.922 -0.020 28.514 8.757 41 6 C 2.921 -0.023 28.581 8.767 42 6 C 2.987 -0.026 28.651 8.780 43 6 C 2.917 0.087 26.056 8.371 44 35 Br 1.069 -0.166 189.627 22.203 45 6 C 2.999 -0.033 28.814 8.805 46 6 C 2.990 0.192 23.902 8.020 47 7 N 1.840 -0.336 29.570 8.059 48 6 C 2.812 0.297 21.968 7.679 49 8 O 0.857 -0.479 23.330 6.476 50 6 C 2.982 -0.017 28.423 8.745 51 6 C 2.920 -0.028 28.707 8.786 52 6 C 2.922 -0.025 28.622 8.773 53 6 C 2.987 -0.029 28.706 8.789 54 6 C 2.916 0.085 26.115 8.380 55 35 Br 1.060 -0.181 190.058 22.228 56 6 C 2.993 -0.026 28.646 8.780 57 1 H 0.924 0.123 1.586 1.969 58 1 H 0.926 0.083 1.943 2.180 59 1 H 0.926 0.083 1.952 2.185 60 1 H 0.926 0.086 1.921 2.167 61 1 H 0.926 0.083 1.945 2.181 62 1 H 0.923 0.048 2.345 2.395 63 1 H 0.926 0.055 2.261 2.351 64 1 H 0.926 0.062 2.180 2.309 65 1 H 0.926 0.068 2.102 2.267 66 1 H 0.926 0.080 1.978 2.199 67 1 H 0.923 0.029 2.607 2.525 68 1 H 0.926 0.073 2.051 2.240 69 1 H 0.926 0.070 2.081 2.256 70 1 H 0.926 0.071 2.074 2.252 71 1 H 0.926 0.054 2.268 2.355 72 7 N 1.837 -0.292 28.418 7.900 73 7 N 2.734 0.008 21.124 6.826 74 1 H 0.859 0.193 1.143 1.675 75 1 H 0.859 0.186 1.181 1.702 Mol. C6AA /au·bohr⁶ : 96083.187395 Mol. C8AA /au·bohr⁸ : 3081788.714051 Mol. α(0) /au : 495.887106 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.511 -- 24 C 1.538 8 C 0.975 2 Mo 0.689 25 N 0.131 2 42 Mo 7.023 -- 72 N 1.744 11 N 0.851 1 N 0.689 3 N 0.673 25 N 0.633 6 N 0.606 27 O 0.415 73 N 0.330 3 7 N 3.366 -- 46 C 1.368 4 C 0.979 2 Mo 0.673 47 N 0.111 4 6 C 3.972 -- 5 C 1.000 3 N 0.979 20 H 0.955 21 H 0.938 5 6 C 3.942 -- 4 C 1.000 23 H 0.953 6 N 0.943 22 H 0.942 6 7 N 3.582 -- 7 C 0.953 5 C 0.943 9 C 0.942 2 Mo 0.606 7 6 C 3.933 -- 8 C 0.983 6 N 0.953 15 H 0.953 14 H 0.943 8 6 C 3.939 -- 7 C 0.983 1 N 0.975 12 H 0.936 13 H 0.931 9 6 C 3.934 -- 10 C 0.983 19 H 0.952 18 H 0.951 6 N 0.942 10 6 C 3.961 -- 9 C 0.983 11 N 0.970 16 H 0.950 17 H 0.930 11 7 N 3.471 -- 35 C 1.330 10 C 0.970 2 Mo 0.851 36 N 0.113 12 1 H 0.979 -- 8 C 0.936 13 1 H 0.976 -- 8 C 0.931 14 1 H 0.982 -- 7 C 0.943 15 1 H 0.979 -- 7 C 0.953 16 1 H 0.986 -- 10 C 0.950 17 1 H 0.986 -- 10 C 0.930 18 1 H 0.985 -- 9 C 0.951 19 1 H 0.981 -- 9 C 0.952 20 1 H 0.990 -- 4 C 0.955 21 1 H 0.993 -- 4 C 0.938 22 1 H 0.987 -- 5 C 0.942 23 1 H 0.983 -- 5 C 0.953 24 6 C 3.944 -- 1 N 1.538 25 N 1.259 57 H 0.904 25 7 N 3.458 -- 24 C 1.259 26 C 1.165 2 Mo 0.633 1 N 0.131 27 O 0.113 26 6 C 3.923 -- 27 O 1.499 25 N 1.165 28 C 1.055 27 8 O 2.298 -- 26 C 1.499 2 Mo 0.415 25 N 0.113 28 6 C 3.979 -- 34 C 1.355 29 C 1.353 26 C 1.055 29 6 C 3.976 -- 30 C 1.455 28 C 1.353 58 H 0.962 30 6 C 3.986 -- 29 C 1.455 31 C 1.428 59 H 0.963 34 C 0.101 31 6 C 3.973 -- 30 C 1.428 32 C 1.391 60 H 0.964 32 6 C 3.943 -- 34 C 1.431 31 C 1.391 33 Br 0.994 33 35 Br 1.133 -- 32 C 0.994 34 6 C 3.983 -- 32 C 1.431 28 C 1.355 61 H 0.960 30 C 0.101 35 6 C 3.966 -- 36 N 1.566 11 N 1.330 62 H 0.885 36 7 N 3.115 -- 35 C 1.566 37 C 1.152 38 O 0.115 11 N 0.113 37 6 C 3.932 -- 38 O 1.679 36 N 1.152 39 C 1.008 38 8 O 1.979 -- 37 C 1.679 36 N 0.115 39 6 C 3.986 -- 40 C 1.385 45 C 1.384 37 C 1.008 42 C 0.100 40 6 C 3.987 -- 41 C 1.449 39 C 1.385 63 H 0.966 41 6 C 3.989 -- 40 C 1.449 42 C 1.431 64 H 0.966 45 C 0.106 42 6 C 3.986 -- 41 C 1.431 43 C 1.405 65 H 0.967 39 C 0.100 43 6 C 3.941 -- 45 C 1.428 42 C 1.405 44 Br 0.977 44 35 Br 1.106 -- 43 C 0.977 45 6 C 3.986 -- 43 C 1.428 39 C 1.384 66 H 0.960 41 C 0.106 46 6 C 3.966 -- 47 N 1.523 3 N 1.368 67 H 0.897 47 7 N 3.042 -- 46 C 1.523 48 C 1.159 3 N 0.111 49 O 0.111 48 6 C 3.932 -- 49 O 1.673 47 N 1.159 50 C 1.003 49 8 O 1.968 -- 48 C 1.673 47 N 0.111 50 6 C 3.986 -- 51 C 1.386 56 C 1.385 48 C 1.003 53 C 0.102 51 6 C 3.986 -- 52 C 1.449 50 C 1.386 68 H 0.963 52 6 C 3.989 -- 51 C 1.449 53 C 1.432 69 H 0.965 56 C 0.106 53 6 C 3.983 -- 52 C 1.432 54 C 1.403 70 H 0.966 50 C 0.102 54 6 C 3.935 -- 56 C 1.427 53 C 1.403 55 Br 0.973 55 35 Br 1.104 -- 54 C 0.973 56 6 C 3.986 -- 54 C 1.427 50 C 1.385 71 H 0.966 52 C 0.106 57 1 H 0.981 -- 24 C 0.904 58 1 H 0.992 -- 29 C 0.962 59 1 H 0.993 -- 30 C 0.963 60 1 H 0.992 -- 31 C 0.964 61 1 H 0.993 -- 34 C 0.960 62 1 H 0.996 -- 35 C 0.885 63 1 H 0.996 -- 40 C 0.966 64 1 H 0.996 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.967 66 1 H 0.993 -- 45 C 0.960 67 1 H 0.998 -- 46 C 0.897 68 1 H 0.994 -- 51 C 0.963 69 1 H 0.994 -- 52 C 0.965 70 1 H 0.995 -- 53 C 0.966 71 1 H 0.997 -- 56 C 0.966 72 7 N 3.325 -- 2 Mo 1.744 73 N 1.332 73 7 N 3.519 -- 72 N 1.332 75 H 0.912 74 H 0.912 2 Mo 0.330 74 1 H 0.955 -- 73 N 0.912 75 1 H 0.958 -- 73 N 0.912 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.883 4.346 12.307 full: 1.769 3.187 11.316 30.218 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -205.052 13.786 -0.183 22.108 118.009 205.235 q+dip: -175.552 16.518 -10.656 13.182 88.764 186.208 full: -175.102 19.465 -12.715 10.322 83.512 187.817 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 899.2812743 center of mass at/Å : -5.8711002 2.8175571 5.6873484 moments of inertia/u·Å² : 0.8403665E+04 0.1965353E+05 0.2513863E+05 rotational constants/cm⁻¹ : 0.2005986E-02 0.8577407E-03 0.6705866E-03 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0745804 2 42 Mo 3 7 N 1.9687967 3 7 N 4 6 C 1.4598435 4 6 C 5 6 C 1.5187357 2 42 Mo 6 7 N 2.1910637 (max) 5 6 C 6 7 N 1.4909000 6 7 N 7 6 C 1.4866298 1 7 N 8 6 C 1.4367307 7 6 C 8 6 C 1.5451384 6 7 N 9 6 C 1.4938821 9 6 C 10 6 C 1.5343160 2 42 Mo 11 7 N 1.9432219 10 6 C 11 7 N 1.4590611 8 6 C 12 1 H 1.0964706 8 6 C 13 1 H 1.0965833 7 6 C 14 1 H 1.0942966 7 6 C 15 1 H 1.0947983 10 6 C 16 1 H 1.0955174 10 6 C 17 1 H 1.0979929 9 6 C 18 1 H 1.0926887 9 6 C 19 1 H 1.0924009 4 6 C 20 1 H 1.0946171 4 6 C 21 1 H 1.1002496 5 6 C 22 1 H 1.0934333 5 6 C 23 1 H 1.0938097 1 7 N 24 6 C 1.2949562 2 42 Mo 25 7 N 2.0528695 24 6 C 25 7 N 1.3336228 25 7 N 26 6 C 1.3501378 26 6 C 27 8 O 1.2476201 26 6 C 28 6 C 1.4571061 28 6 C 29 6 C 1.3992201 29 6 C 30 6 C 1.3820108 30 6 C 31 6 C 1.3869336 31 6 C 32 6 C 1.3886327 32 6 C 33 35 Br 1.9140462 28 6 C 34 6 C 1.3977155 32 6 C 34 6 C 1.3819635 11 7 N 35 6 C 1.3301253 35 6 C 36 7 N 1.2883729 36 7 N 37 6 C 1.3748048 37 6 C 38 8 O 1.2229393 39 6 C 40 6 C 1.3934954 40 6 C 41 6 C 1.3828517 41 6 C 42 6 C 1.3861900 42 6 C 43 6 C 1.3851029 43 6 C 44 35 Br 1.9083888 39 6 C 45 6 C 1.3915149 43 6 C 45 6 C 1.3807852 3 7 N 46 6 C 1.3251947 46 6 C 47 7 N 1.2949773 47 7 N 48 6 C 1.3720192 48 6 C 49 8 O 1.2245278 50 6 C 51 6 C 1.3922025 51 6 C 52 6 C 1.3831008 52 6 C 53 6 C 1.3853711 53 6 C 54 6 C 1.3858157 54 6 C 55 35 Br 1.9140790 50 6 C 56 6 C 1.3917983 54 6 C 56 6 C 1.3805856 24 6 C 57 1 H 1.0957309 29 6 C 58 1 H 1.0792246 30 6 C 59 1 H 1.0786705 31 6 C 60 1 H 1.0789652 34 6 C 61 1 H 1.0783837 35 6 C 62 1 H 1.1029327 40 6 C 63 1 H 1.0800292 41 6 C 64 1 H 1.0791914 42 6 C 65 1 H 1.0794125 45 6 C 66 1 H 1.0774301 46 6 C 67 1 H 1.1009516 51 6 C 68 1 H 1.0776467 52 6 C 69 1 H 1.0792210 53 6 C 70 1 H 1.0789151 56 6 C 71 1 H 1.0804417 2 42 Mo 72 7 N 1.7534230 72 7 N 73 7 N 1.2738306 73 7 N 74 1 H 1.0225092 (min) 73 7 N 75 1 H 1.0239890 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0885187 1.1029327 1.0774301 6 C 6 C 22 1.4104812 1.5451384 1.3805856 1 H 7 N 2 1.0232491 1.0239890 1.0225092 6 C 7 N 15 1.3860839 1.4938821 1.2883729 7 N 7 N 1 1.2738306 1.2738306 1.2738306 6 C 8 O 3 1.2316957 1.2476201 1.2229393 6 C 35 Br 3 1.9121714 1.9140790 1.9083888 7 N 42 Mo 6 1.9973259 2.1910637 1.7534230 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 3.64 10.36 11.10 13.74 21.77 24.83 eigval : 27.43 33.26 40.62 43.29 49.72 61.10 eigval : 67.22 75.36 81.91 87.40 100.36 107.18 eigval : 111.54 123.39 133.19 146.82 155.37 160.32 eigval : 160.94 168.21 174.13 174.97 182.94 183.55 eigval : 199.97 210.15 212.81 230.99 237.59 252.48 eigval : 253.96 261.27 268.38 271.50 279.37 280.41 eigval : 286.20 291.71 295.67 305.50 314.99 333.17 eigval : 351.30 362.03 371.29 379.42 386.53 387.09 eigval : 391.26 396.46 411.16 433.80 436.87 441.04 eigval : 450.17 452.79 461.01 462.88 476.02 489.32 eigval : 493.08 509.41 513.48 556.45 582.98 603.92 eigval : 616.87 617.16 621.30 627.22 634.22 637.00 eigval : 637.41 648.47 657.12 662.38 680.04 690.57 eigval : 708.04 712.16 730.15 733.08 796.48 796.74 eigval : 799.24 801.38 815.18 834.33 842.20 862.63 eigval : 864.21 873.72 878.14 878.51 886.66 899.20 eigval : 908.10 908.71 911.76 914.27 925.54 930.65 eigval : 932.17 934.22 956.77 967.60 981.22 982.62 eigval : 983.51 1022.52 1031.68 1045.30 1056.89 1064.56 eigval : 1072.14 1084.91 1087.59 1089.38 1093.33 1095.00 eigval : 1101.99 1107.54 1110.92 1115.40 1118.26 1118.65 eigval : 1139.27 1146.69 1150.18 1161.55 1171.72 1171.99 eigval : 1174.18 1175.47 1183.90 1196.97 1210.74 1215.33 eigval : 1222.52 1230.39 1234.30 1246.95 1247.86 1265.12 eigval : 1278.65 1285.25 1294.10 1299.07 1305.25 1317.71 eigval : 1321.17 1323.76 1324.82 1331.06 1335.24 1392.14 eigval : 1398.89 1403.62 1408.68 1410.66 1426.86 1431.22 eigval : 1437.24 1438.10 1438.67 1447.69 1452.22 1455.39 eigval : 1466.07 1472.18 1474.69 1516.75 1519.78 1549.28 eigval : 1554.41 1562.53 1563.10 1568.09 1575.33 1578.20 eigval : 1579.97 1590.35 1652.29 1654.50 2809.38 2831.19 eigval : 2883.99 2884.51 2901.66 2914.64 2931.83 2951.07 eigval : 2954.41 2955.64 2960.03 2962.98 2976.20 2978.11 eigval : 2980.38 3088.93 3089.53 3092.37 3094.97 3098.41 eigval : 3103.56 3103.62 3104.37 3109.01 3111.44 3118.18 eigval : 3120.60 3209.60 3241.48 reduced masses (amu) 1: 42.85 2: 43.04 3: 47.85 4: 45.95 5: 42.93 6: 39.46 7: 60.64 8: 58.23 9: 52.50 10: 42.76 11: 33.49 12: 26.29 13: 28.85 14: 27.03 15: 21.35 16: 22.10 17: 34.42 18: 18.55 19: 18.06 20: 15.36 21: 18.08 22: 31.35 23: 21.00 24: 23.95 25: 21.37 26: 13.70 27: 15.77 28: 14.97 29: 22.74 30: 15.24 31: 16.00 32: 14.48 33: 14.94 34: 21.46 35: 13.46 36: 17.31 37: 14.03 38: 18.38 39: 14.33 40: 24.19 41: 16.46 42: 13.92 43: 16.89 44: 16.26 45: 22.80 46: 25.71 47: 29.75 48: 40.20 49: 30.63 50: 22.67 51: 24.62 52: 20.99 53: 17.91 54: 10.92 55: 15.44 56: 10.62 57: 12.32 58: 15.19 59: 9.62 60: 9.96 61: 9.35 62: 11.91 63: 19.51 64: 14.53 65: 15.31 66: 11.59 67: 10.65 68: 7.33 69: 12.37 70: 11.48 71: 12.01 72: 11.22 73: 14.84 74: 20.23 75: 12.08 76: 14.10 77: 11.72 78: 13.02 79: 12.82 80: 12.48 81: 12.48 82: 20.72 83: 17.56 84: 10.68 85: 11.94 86: 12.87 87: 14.31 88: 15.24 89: 12.67 90: 10.71 91: 10.54 92: 10.87 93: 11.61 94: 11.51 95: 5.27 96: 4.78 97: 5.86 98: 5.16 99: 11.97 100: 5.24 101: 6.06 102: 7.77 103: 6.65 104: 3.56 105: 5.98 106: 7.47 107: 3.85 108: 4.09 109: 7.34 110: 4.18 111: 3.97 112: 7.29 113: 3.63 114: 8.55 115: 3.67 116: 3.60 117: 9.07 118: 10.95 119: 9.36 120: 10.93 121: 11.08 122: 7.85 123: 7.47 124: 8.14 125: 9.61 126: 9.31 127: 8.23 128: 9.26 129: 6.11 130: 7.43 131: 8.15 132: 7.70 133: 8.17 134: 4.35 135: 7.19 136: 3.84 137: 5.52 138: 3.84 139: 9.27 140: 10.23 141: 5.15 142: 4.40 143: 3.69 144: 2.28 145: 2.24 146: 2.34 147: 4.10 148: 4.41 149: 7.61 150: 3.93 151: 9.36 152: 4.83 153: 4.35 154: 4.72 155: 4.75 156: 7.64 157: 5.98 158: 4.27 159: 4.05 160: 4.20 161: 4.55 162: 3.35 163: 11.99 164: 11.98 165: 11.97 166: 3.38 167: 3.99 168: 11.54 169: 9.79 170: 11.24 171: 9.77 172: 9.45 173: 9.16 174: 2.08 175: 3.23 176: 8.01 177: 9.28 178: 2.13 179: 2.31 180: 2.99 181: 1.84 182: 2.13 183: 11.20 184: 13.31 185: 13.87 186: 11.63 187: 12.46 188: 11.65 189: 11.73 190: 11.79 191: 12.88 192: 11.70 193: 11.66 194: 12.62 195: 13.26 196: 13.27 197: 1.71 198: 1.72 199: 1.79 200: 1.83 201: 1.76 202: 1.97 203: 1.51 204: 1.70 205: 1.68 206: 1.72 207: 1.83 208: 1.80 209: 1.66 210: 1.95 211: 1.56 212: 1.78 213: 1.83 214: 1.79 215: 1.83 216: 1.78 217: 1.85 218: 1.90 219: 1.88 220: 1.84 221: 1.91 222: 1.86 223: 1.84 224: 1.47 225: 2.03 IR intensities (km·mol⁻¹) 1: 4.07 2: 0.48 3: 1.07 4: 1.30 5: 2.68 6: 1.72 7: 0.49 8: 0.49 9: 0.76 10: 1.22 11: 1.00 12: 3.48 13: 2.41 14: 3.34 15: 2.46 16: 0.13 17: 2.36 18: 3.44 19: 0.69 20: 3.55 21: 4.05 22: 7.24 23: 2.32 24: 0.09 25: 2.94 26: 0.22 27: 7.79 28: 1.92 29: 4.34 30: 2.61 31: 3.60 32: 2.59 33: 2.22 34: 2.76 35: 5.35 36: 0.59 37: 4.64 38: 1.01 39: 1.93 40: 7.26 41: 2.68 42: 4.55 43: 20.34 44: 1.15 45: 14.17 46: 3.06 47: 3.13 48: 4.46 49: 4.93 50: 7.35 51: 14.61 52: 2.67 53: 7.57 54: 8.06 55: 21.98 56: 14.59 57: 10.00 58: 20.96 59: 0.56 60: 4.50 61: 0.83 62: 24.21 63: 56.59 64: 29.51 65: 10.42 66: 12.31 67: 55.94 68:274.33 69: 15.11 70: 3.34 71: 61.58 72: 13.10 73: 32.46 74: 3.29 75: 7.29 76: 17.19 77: 7.74 78: 18.61 79: 27.81 80: 12.57 81: 5.73 82: 86.28 83: 60.62 84: 2.39 85: 6.98 86: 33.78 87: 9.92 88: 41.06 89: 37.40 90: 45.76 91: 37.86 92: 46.32 93:125.17 94:105.17 95: 26.53 96: 20.81 97: 40.05 98: 10.84 99: 42.81 100: 31.47 101: 26.81 102: 5.71 103: 9.36 104: 1.69 105: 7.44 106: 15.98 107: 5.94 108: 0.21 109: 14.83 110: 1.82 111: 0.22 112:224.08 113: 1.66 114: 50.99 115: 0.46 116: 0.13 117: 48.28 118: 7.11 119: 12.78 120: 17.96 121: 5.14 122: 54.34 123: 31.48 124: 27.31 125:159.16 126: 14.54 127: 45.06 128:178.97 129: 19.19 130: 30.76 131: 9.65 132: 36.50 133: 65.88 134: 0.45 135: 7.89 136: 10.77 137: 8.29 138: 19.09 139: 41.53 140: 13.45 141: 32.82 142: 6.65 143: 42.08 144: 58.25 145: 12.35 146: 41.95 147: 19.94 148: 18.24 149:339.76 150: 76.72 151:988.77 152: 17.91 153:121.99 154: 83.26 155:206.84 156:224.64 157:118.54 158: 3.04 159: 9.27 160: 19.70 161: 17.67 162: 12.82 163: 0.89 164: 6.50 165: 0.89 166: 8.99 167: 5.80 168: 17.86 169: 19.75 170:128.72 171: 16.40 172: 18.46 173:104.46 174: 25.92 175: 47.86 176: 17.03 177:145.83 178:103.63 179:127.99 180:265.05 181: 19.59 182: 40.68 183:351.94 184:753.87 185:725.53 186: 22.40 187:721.43 188: 63.83 189: 75.30 190: 9.25 191: 4.25 192:351.22 193: 18.74 194:****** 195:223.00 196:715.29 197: 55.09 198:106.67 199: 10.04 200: 8.57 201: 4.02 202: 4.76 203: 2.64 204: 2.42 205: 0.26 206: 5.38 207: 0.55 208: 12.03 209: 4.97 210: 1.19 211: 0.97 212: 0.57 213: 12.26 214: 7.94 215: 18.21 216: 0.76 217: 4.52 218: 9.97 219: 19.82 220: 6.16 221: 1.17 222: 4.85 223: 6.61 224:225.76 225: 74.65 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 219 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.64 -2.98718 ( 0.00%) -1.83263 (100.00%) -1.83266 2 10.36 -2.36742 ( 0.18%) -1.52277 ( 99.82%) -1.52432 3 11.10 -2.32655 ( 0.24%) -1.50233 ( 99.76%) -1.50433 4 13.74 -2.20035 ( 0.57%) -1.43922 ( 99.43%) -1.44353 5 21.77 -1.92776 ( 3.47%) -1.30285 ( 96.53%) -1.32453 6 24.83 -1.84996 ( 5.73%) -1.26391 ( 94.27%) -1.29750 7 27.43 -1.79105 ( 8.30%) -1.23442 ( 91.70%) -1.28064 8 33.26 -1.67695 ( 16.38%) -1.17727 ( 83.62%) -1.25912 9 40.62 -1.55884 ( 30.35%) -1.11806 ( 69.65%) -1.25184 10 43.29 -1.52132 ( 35.98%) -1.09924 ( 64.02%) -1.25108 11 49.72 -1.43966 ( 49.43%) -1.05823 ( 50.57%) -1.24677 12 61.10 -1.31823 ( 69.04%) -0.99716 ( 30.96%) -1.21882 13 67.22 -1.26210 ( 76.57%) -0.96887 ( 23.43%) -1.19338 14 75.36 -1.19505 ( 83.77%) -0.93501 ( 16.23%) -1.15284 15 81.91 -1.14626 ( 87.81%) -0.91032 ( 12.19%) -1.11749 16 87.40 -1.10836 ( 90.32%) -0.89111 ( 9.68%) -1.08734 17 100.36 -1.02783 ( 94.20%) -0.85015 ( 5.80%) -1.01752 18 107.18 -0.98966 ( 95.48%) -0.83066 ( 4.52%) -0.98247 19 111.54 -0.96660 ( 96.12%) -0.81887 ( 3.88%) -0.96087 20 123.39 -0.90836 ( 97.37%) -0.78896 ( 2.63%) -0.90522 21 133.19 -0.86446 ( 98.05%) -0.76630 ( 1.95%) -0.86255 22 146.82 -0.80890 ( 98.67%) -0.73744 ( 1.33%) -0.80795 23 155.37 -0.77680 ( 98.94%) -0.72067 ( 1.06%) -0.77620 24 160.32 -0.75911 ( 99.06%) -0.71139 ( 0.94%) -0.75866 25 160.94 -0.75693 ( 99.08%) -0.71025 ( 0.92%) -0.75650 26 168.21 -0.73207 ( 99.23%) -0.69715 ( 0.77%) -0.73180 27 174.13 -0.71271 ( 99.32%) -0.68691 ( 0.68%) -0.71253 28 174.97 -0.71002 ( 99.34%) -0.68548 ( 0.66%) -0.70985 29 182.94 -0.68522 ( 99.45%) -0.67229 ( 0.55%) -0.68515 30 183.55 -0.68337 ( 99.45%) -0.67130 ( 0.55%) -0.68330 31 199.97 -0.63606 ( 99.61%) -0.64591 ( 0.39%) -0.63610 32 210.15 -0.60892 ( 99.68%) -0.63120 ( 0.32%) -0.60900 33 212.81 -0.60208 ( 99.70%) -0.62747 ( 0.30%) -0.60216 34 230.99 -0.55790 ( 99.78%) -0.60319 ( 0.22%) -0.55800 35 237.59 -0.54290 ( 99.80%) -0.59485 ( 0.20%) -0.54300 36 252.48 -0.51078 ( 99.85%) -0.57684 ( 0.15%) -0.51088 37 253.96 -0.50774 ( 99.85%) -0.57512 ( 0.15%) -0.50784 38 261.27 -0.49292 ( 99.87%) -0.56671 ( 0.13%) -0.49302 39 268.38 -0.47902 ( 99.88%) -0.55875 ( 0.12%) -0.47911 40 271.50 -0.47305 ( 99.89%) -0.55532 ( 0.11%) -0.47315 41 279.37 -0.45840 ( 99.90%) -0.54686 ( 0.10%) -0.45850 42 280.41 -0.45651 ( 99.90%) -0.54576 ( 0.10%) -0.45660 43 286.20 -0.44613 ( 99.91%) -0.53971 ( 0.09%) -0.44622 44 291.71 -0.43650 ( 99.91%) -0.53406 ( 0.09%) -0.43659 45 295.67 -0.42973 ( 99.92%) -0.53006 ( 0.08%) -0.42981 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.452E+23 26508.813 152.539 170.036 ROT 0.156E+09 888.752 2.981 40.467 INT 0.703E+31 27397.566 155.520 210.503 TR 0.261E+29 1481.254 4.968 46.244 TOT 28878.8196 160.4884 256.7475 1074.2313 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.460213E-01 0.589042E+00 0.121989E+00 0.467053E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.260165365105 Eh :: ::.................................................:: :: total energy -131.727218772919 Eh :: :: zero point energy 0.543021077996 Eh :: :: G(RRHO) w/o ZPVE -0.075967670182 Eh :: :: G(RRHO) contrib. 0.467053407814 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.727218772919 Eh | | TOTAL ENTHALPY -131.138176366478 Eh | | TOTAL FREE ENERGY -131.260165365105 Eh | | GRADIENT NORM 0.000520435607 Eh/α | | HOMO-LUMO GAP 1.412391528773 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:25.598 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.263 sec * cpu-time: 0 d, 0 h, 5 min, 10.217 sec * ratio c/w: 11.812 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.242 sec * cpu-time: 0 d, 0 h, 0 min, 2.881 sec * ratio c/w: 11.883 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.907 sec * cpu-time: 0 d, 0 h, 2 min, 34.786 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.825 sec * cpu-time: 0 d, 0 h, 2 min, 29.915 sec * ratio c/w: 11.689 speedup