----------------------------------------------------------- | ===================== | | 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 12:29:00.383 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 246 : : # atomic orbitals 245 : : # shells 139 : : # electrons 268 : : 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 -150.7969080 -0.150797E+03 0.636E+00 1.40 0.0 T 2 -149.8140082 0.982900E+00 0.547E+00 0.07 1.0 T 3 -152.3917197 -0.257771E+01 0.251E+00 2.05 1.0 T 4 -152.4530164 -0.612968E-01 0.369E+00 0.46 1.0 T 5 -152.4483686 0.464784E-02 0.177E+00 0.13 1.0 T 6 -152.5021310 -0.537624E-01 0.950E-01 0.83 1.0 T 7 -151.7847540 0.717377E+00 0.258E+00 0.12 1.0 T 8 -152.5266397 -0.741886E+00 0.407E-01 0.73 1.0 T 9 -152.5321143 -0.547459E-02 0.326E-01 0.59 1.0 T 10 -152.5325131 -0.398805E-03 0.282E-01 0.52 1.0 T 11 -152.5338455 -0.133238E-02 0.241E-01 0.42 1.0 T 12 -152.5357623 -0.191682E-02 0.181E-01 0.28 1.0 T 13 -152.5368339 -0.107159E-02 0.141E-01 0.23 1.0 T 14 -152.5382793 -0.144547E-02 0.824E-02 0.20 1.0 T 15 -152.5380457 0.233675E-03 0.930E-02 0.20 1.0 T 16 -152.5387283 -0.682672E-03 0.525E-02 0.13 1.0 T 17 -152.5388475 -0.119158E-03 0.442E-02 0.17 1.0 T 18 -152.5390853 -0.237806E-03 0.433E-03 0.15 2.5 T 19 -152.5390859 -0.572738E-06 0.317E-03 0.15 3.4 T 20 -152.5390866 -0.721327E-06 0.171E-03 0.15 6.3 T 21 -152.5390868 -0.202157E-06 0.741E-04 0.15 14.5 T 22 -152.5390869 -0.521299E-07 0.246E-04 0.15 43.7 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8392988 -22.8385 ... ... ... ... 128 2.0000 -0.3950088 -10.7487 129 2.0000 -0.3739438 -10.1755 130 2.0000 -0.3708191 -10.0905 131 2.0000 -0.3538091 -9.6276 132 2.0000 -0.3528027 -9.6003 133 2.0000 -0.3484577 -9.4820 134 1.8872 -0.3098232 -8.4307 (HOMO) 135 0.0837 -0.3041722 -8.2769 (LUMO) 136 0.0250 -0.3029953 -8.2449 137 0.0042 -0.3012814 -8.1983 138 0.0000 -0.2916325 -7.9357 139 -0.2909570 -7.9173 ... ... ... 245 1.0867725 29.5726 ------------------------------------------------------------- HL-Gap 0.0056510 Eh 0.1538 eV Fermi-level -0.3071469 Eh -8.3579 eV SCC (total) 0 d, 0 h, 0 min, 0.305 sec SCC setup ... 0 min, 0.003 sec ( 0.996%) Dispersion ... 0 min, 0.003 sec ( 1.002%) classical contributions ... 0 min, 0.000 sec ( 0.078%) integral evaluation ... 0 min, 0.012 sec ( 4.090%) iterations ... 0 min, 0.247 sec ( 81.211%) molecular gradient ... 0 min, 0.037 sec ( 12.166%) printout ... 0 min, 0.001 sec ( 0.439%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -150.793028733246 Eh :: :: total w/o Gsasa/hb -150.749644174776 Eh :: :: gradient norm 0.108582759580 Eh/a0 :: :: HOMO-LUMO gap 0.153770870639 eV :: ::.................................................:: :: SCC energy -152.539086854144 Eh :: :: -> isotropic ES 0.315044248799 Eh :: :: -> anisotropic ES 0.003225254826 Eh :: :: -> anisotropic XC 0.056909628859 Eh :: :: -> dispersion -0.114202017645 Eh :: :: -> Gsolv -0.082420229872 Eh :: :: -> Gelec -0.039035671402 Eh :: :: -> Gsasa -0.047908438341 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.743979714641 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : 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 9.9896756673519566E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010084 0.010122 0.010176 0.010278 0.010407 0.010455 0.010668 0.010939 0.011205 0.011404 Highest eigenvalues 2.092283 2.094324 2.101566 2.119011 2.119103 2.126641 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -152.5390865 -0.152539E+03 0.162E-03 0.15 0.0 T 2 -152.5390580 0.285504E-04 0.154E-02 0.15 1.0 T 3 -152.5390868 -0.288444E-04 0.814E-04 0.15 13.2 T 4 -152.5390868 -0.189514E-07 0.384E-04 0.15 27.9 T 5 -152.5390869 -0.154581E-07 0.117E-04 0.15 91.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -150.7930287 Eh change -0.5067193E-08 Eh gradient norm : 0.1085814 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3482504 α lambda -0.1797270E-01 maximum displ.: 0.0851321 α in ANC's #19, #85, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -152.5858024 -0.152586E+03 0.425E-01 0.08 0.0 T 2 -152.5486727 0.371297E-01 0.125E+00 1.16 1.0 T 3 -152.5869886 -0.383159E-01 0.392E-01 0.78 1.0 T 4 -152.5977129 -0.107243E-01 0.246E-01 0.35 1.0 T 5 -152.5988860 -0.117309E-02 0.215E-01 0.27 1.0 T 6 -152.6013616 -0.247560E-02 0.142E-01 0.13 1.0 T 7 -152.5835732 0.177884E-01 0.385E-01 0.07 1.0 T 8 -152.6017822 -0.182090E-01 0.602E-02 0.17 1.0 T 9 -152.6018413 -0.590158E-04 0.514E-02 0.17 1.0 T 10 -152.6019449 -0.103591E-03 0.414E-02 0.17 1.0 T 11 -152.6020958 -0.150894E-03 0.231E-02 0.16 1.0 T 12 -152.6021572 -0.614346E-04 0.656E-03 0.15 1.6 T 13 -152.6021556 0.156084E-05 0.730E-03 0.15 1.5 T 14 -152.6021614 -0.578272E-05 0.256E-03 0.15 4.2 T 15 -152.6021607 0.663183E-06 0.342E-03 0.15 3.1 T 16 -152.6021621 -0.131483E-05 0.112E-03 0.15 9.6 T 17 -152.6021622 -0.119306E-06 0.499E-04 0.15 21.5 T 18 -152.6021622 -0.308240E-07 0.478E-05 0.15 224.1 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.037 sec * total energy : -150.8043909 Eh change -0.1136214E-01 Eh gradient norm : 0.0248999 Eh/α predicted -0.1008492E-01 ( -11.24%) displ. norm : 0.4410547 α lambda -0.5330166E-02 maximum displ.: 0.1718668 α in ANC's #19, #56, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -152.6337373 -0.152634E+03 0.196E-01 0.10 0.0 T 2 -152.6241564 0.958085E-02 0.426E-01 0.56 1.0 T 3 -152.6317584 -0.760200E-02 0.256E-01 0.29 1.0 T 4 -152.6365359 -0.477742E-02 0.904E-02 0.16 1.0 T 5 -152.6356570 0.878845E-03 0.108E-01 0.17 1.0 T 6 -152.6317457 0.391132E-02 0.201E-01 0.10 1.0 T 7 -152.6368560 -0.511034E-02 0.210E-02 0.14 1.0 T 8 -152.6368262 0.298655E-04 0.222E-02 0.14 1.0 T 9 -152.6368719 -0.457081E-04 0.689E-03 0.14 1.6 T 10 -152.6368758 -0.391277E-05 0.191E-03 0.14 5.6 T 11 -152.6368761 -0.268620E-06 0.582E-04 0.14 18.4 T 12 -152.6368760 0.326176E-07 0.719E-04 0.14 14.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.037 sec * total energy : -150.8081643 Eh change -0.3773424E-02 Eh gradient norm : 0.0137136 Eh/α predicted -0.3183525E-02 ( -15.63%) displ. norm : 0.5124034 α lambda -0.2995744E-02 maximum displ.: 0.2164132 α in ANC's #19, #15, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -152.6363764 -0.152636E+03 0.335E-01 0.08 0.0 T 2 -152.6112472 0.251291E-01 0.917E-01 1.07 1.0 T 3 -152.6339189 -0.226717E-01 0.383E-01 0.69 1.0 T 4 -152.6423056 -0.838672E-02 0.258E-01 0.33 1.0 T 5 -152.6469559 -0.465026E-02 0.151E-01 0.20 1.0 T 6 -152.6494597 -0.250387E-02 0.409E-02 0.13 1.0 T 7 -152.6463721 0.308762E-02 0.159E-01 0.10 1.0 T 8 -152.6479151 -0.154302E-02 0.115E-01 0.18 1.0 T 9 -152.6494838 -0.156865E-02 0.236E-02 0.13 1.0 T 10 -152.6494483 0.355097E-04 0.285E-02 0.14 1.0 T 11 -152.6495333 -0.850213E-04 0.115E-02 0.14 1.0 T 12 -152.6495498 -0.165153E-04 0.889E-04 0.14 12.1 T 13 -152.6495495 0.261101E-06 0.168E-03 0.14 6.4 T 14 -152.6495496 -0.852500E-07 0.140E-03 0.13 7.7 T 15 -152.6495499 -0.236050E-06 0.135E-04 0.14 79.7 T 16 -152.6495499 0.930896E-09 0.132E-04 0.14 80.9 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.037 sec * total energy : -150.8104528 Eh change -0.2288541E-02 Eh gradient norm : 0.0130470 Eh/α predicted -0.1891169E-02 ( -17.36%) displ. norm : 0.5690727 α lambda -0.2198980E-02 maximum displ.: 0.2399732 α in ANC's #19, #15, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -152.6497364 -0.152650E+03 0.199E-01 0.10 0.0 T 2 -152.6360854 0.136511E-01 0.498E-01 0.57 1.0 T 3 -152.6458409 -0.975556E-02 0.268E-01 0.27 1.0 T 4 -152.6510491 -0.520815E-02 0.137E-01 0.12 1.0 T 5 -152.6486684 0.238071E-02 0.186E-01 0.19 1.0 T 6 -152.6524558 -0.378740E-02 0.388E-02 0.13 1.0 T 7 -152.6525447 -0.889598E-04 0.229E-02 0.13 1.0 T 8 -152.6521587 0.385989E-03 0.580E-02 0.12 1.0 T 9 -152.6525839 -0.425189E-03 0.612E-03 0.13 1.8 T 10 -152.6525630 0.208947E-04 0.133E-02 0.14 1.0 T 11 -152.6525830 -0.199700E-04 0.417E-03 0.13 2.6 T 12 -152.6525851 -0.207932E-05 0.606E-04 0.13 17.7 T 13 -152.6525851 0.230206E-07 0.713E-04 0.13 15.0 T 14 -152.6525851 -0.453828E-07 0.289E-04 0.13 37.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.037 sec * total energy : -150.8121645 Eh change -0.1711669E-02 Eh gradient norm : 0.0092174 Eh/α predicted -0.1455642E-02 ( -14.96%) displ. norm : 0.5870166 α lambda -0.1628418E-02 maximum displ.: 0.2528820 α in ANC's #15, #19, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -152.6511600 -0.152651E+03 0.165E-01 0.12 0.0 T 2 -152.6398122 0.113478E-01 0.411E-01 0.40 1.0 T 3 -152.6515647 -0.117525E-01 0.158E-01 0.12 1.0 T 4 -152.6521697 -0.605003E-03 0.450E-02 0.13 1.0 T 5 -152.6521738 -0.414484E-05 0.291E-02 0.13 1.0 T 6 -152.6517851 0.388764E-03 0.599E-02 0.15 1.0 T 7 -152.6513104 0.474676E-03 0.843E-02 0.12 1.0 T 8 -152.6521370 -0.826575E-03 0.246E-02 0.12 1.0 T 9 -152.6522103 -0.733606E-04 0.758E-03 0.13 1.4 T 10 -152.6522151 -0.473364E-05 0.303E-03 0.13 3.5 T 11 -152.6522137 0.133377E-05 0.424E-03 0.13 2.5 T 12 -152.6522159 -0.212555E-05 0.910E-04 0.13 11.8 T 13 -152.6522159 -0.588830E-07 0.387E-04 0.13 27.7 T 14 -152.6522159 -0.778047E-08 0.146E-04 0.13 73.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.037 sec * total energy : -150.8134562 Eh change -0.1291732E-02 Eh gradient norm : 0.0091221 Eh/α predicted -0.1094777E-02 ( -15.25%) displ. norm : 0.6001238 α lambda -0.1308514E-02 maximum displ.: 0.2712242 α in ANC's #15, #11, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -152.6514080 -0.152651E+03 0.146E-01 0.13 0.0 T 2 -152.6491264 0.228160E-02 0.223E-01 0.17 1.0 T 3 -152.5116554 0.137471E+00 0.107E+00 0.02 1.0 T 4 -152.6510801 -0.139425E+00 0.836E-02 0.15 1.0 T 5 -152.6514727 -0.392505E-03 0.399E-02 0.14 1.0 T 6 -152.6514561 0.165612E-04 0.384E-02 0.14 1.0 T 7 -152.6515120 -0.558772E-04 0.306E-02 0.14 1.0 T 8 -152.6515751 -0.631701E-04 0.206E-02 0.14 1.0 T 9 -152.6515998 -0.246269E-04 0.143E-02 0.14 1.0 T 10 -152.6516164 -0.166688E-04 0.836E-03 0.14 1.3 T 11 -152.6516232 -0.674644E-05 0.362E-03 0.13 3.0 T 12 -152.6516245 -0.135046E-05 0.145E-03 0.13 7.4 T 13 -152.6516248 -0.245186E-06 0.258E-04 0.13 41.5 T 14 -152.6516248 -0.113204E-09 0.183E-04 0.13 58.6 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.037 sec * total energy : -150.8145025 Eh change -0.1046249E-02 Eh gradient norm : 0.0094749 Eh/α predicted -0.8898897E-03 ( -14.94%) displ. norm : 0.5894962 α lambda -0.1070579E-02 maximum displ.: 0.2638050 α in ANC's #15, #11, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -152.6518052 -0.152652E+03 0.136E-01 0.14 0.0 T 2 -152.6506541 0.115115E-02 0.192E-01 0.15 1.0 T 3 -152.6041864 0.464676E-01 0.624E-01 0.05 1.0 T 4 -152.6510382 -0.468518E-01 0.100E-01 0.16 1.0 T 5 -152.6518103 -0.772056E-03 0.401E-02 0.14 1.0 T 6 -152.6519128 -0.102490E-03 0.296E-02 0.14 1.0 T 7 -152.6519377 -0.249493E-04 0.238E-02 0.14 1.0 T 8 -152.6519615 -0.238336E-04 0.189E-02 0.14 1.0 T 9 -152.6519910 -0.294879E-04 0.986E-03 0.14 1.1 T 10 -152.6520021 -0.110881E-04 0.252E-03 0.14 4.3 T 11 -152.6520026 -0.495797E-06 0.116E-03 0.14 9.2 T 12 -152.6520027 -0.133642E-06 0.275E-04 0.14 39.0 T 13 -152.6520027 -0.131953E-08 0.211E-04 0.14 50.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.037 sec * total energy : -150.8153623 Eh change -0.8598442E-03 Eh gradient norm : 0.0084744 Eh/α predicted -0.7213085E-03 ( -16.11%) displ. norm : 0.5737295 α lambda -0.9144946E-03 maximum displ.: 0.2615567 α in ANC's #11, #15, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -152.6534161 -0.152653E+03 0.126E-01 0.14 0.0 T 2 -152.6528373 0.578799E-03 0.163E-01 0.14 1.0 T 3 -152.6447175 0.811983E-02 0.275E-01 0.10 1.0 T 4 -152.6513850 -0.666750E-02 0.142E-01 0.18 1.0 T 5 -152.6532254 -0.184043E-02 0.632E-02 0.16 1.0 T 6 -152.6535718 -0.346340E-03 0.208E-02 0.14 1.0 T 7 -152.6535495 0.222327E-04 0.223E-02 0.14 1.0 T 8 -152.6535982 -0.486604E-04 0.969E-03 0.14 1.1 T 9 -152.6536063 -0.811111E-05 0.436E-03 0.14 2.5 T 10 -152.6536083 -0.197630E-05 0.169E-03 0.14 6.4 T 11 -152.6536085 -0.195857E-06 0.832E-04 0.14 12.9 T 12 -152.6536085 -0.413285E-07 0.498E-04 0.14 21.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.037 sec * total energy : -150.8161006 Eh change -0.7382982E-03 Eh gradient norm : 0.0070913 Eh/α predicted -0.6077843E-03 ( -17.68%) displ. norm : 0.5607030 α lambda -0.8004027E-03 maximum displ.: 0.2553208 α in ANC's #11, #6, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -152.6549649 -0.152655E+03 0.125E-01 0.14 0.0 T 2 -152.6479936 0.697126E-02 0.299E-01 0.24 1.0 T 3 -152.6311786 0.168150E-01 0.446E-01 0.07 1.0 T 4 -152.6533713 -0.221927E-01 0.132E-01 0.18 1.0 T 5 -152.6538022 -0.430956E-03 0.110E-01 0.13 1.0 T 6 -152.6547420 -0.939747E-03 0.757E-02 0.15 1.0 T 7 -152.6549160 -0.173966E-03 0.570E-02 0.16 1.0 T 8 -152.6551055 -0.189490E-03 0.411E-02 0.15 1.0 T 9 -152.6552408 -0.135359E-03 0.240E-02 0.15 1.0 T 10 -152.6553068 -0.659925E-04 0.349E-03 0.14 3.1 T 11 -152.6553067 0.822684E-07 0.351E-03 0.14 3.1 T 12 -152.6553082 -0.144796E-05 0.734E-04 0.14 14.6 T 13 -152.6553082 -0.405822E-07 0.353E-04 0.14 30.3 T 14 -152.6553082 0.312215E-08 0.308E-04 0.14 34.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.037 sec * total energy : -150.8167426 Eh change -0.6419648E-03 Eh gradient norm : 0.0072007 Eh/α predicted -0.5260204E-03 ( -18.06%) displ. norm : 0.5406598 α lambda -0.6840039E-03 maximum displ.: 0.2358192 α in ANC's #11, #6, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -152.6565106 -0.152657E+03 0.120E-01 0.14 0.0 T 2 -152.6479370 0.857369E-02 0.323E-01 0.27 1.0 T 3 -152.6500277 -0.209077E-02 0.250E-01 0.09 1.0 T 4 -152.6549345 -0.490675E-02 0.134E-01 0.18 1.0 T 5 -152.6540361 0.898376E-03 0.151E-01 0.12 1.0 T 6 -152.6565421 -0.250596E-02 0.668E-02 0.15 1.0 T 7 -152.6566364 -0.943677E-04 0.521E-02 0.16 1.0 T 8 -152.6568388 -0.202413E-03 0.323E-02 0.15 1.0 T 9 -152.6569447 -0.105900E-03 0.125E-02 0.14 1.0 T 10 -152.6569607 -0.159313E-04 0.280E-03 0.14 3.8 T 11 -152.6569601 0.596949E-06 0.345E-03 0.14 3.1 T 12 -152.6569615 -0.143052E-05 0.519E-04 0.14 20.7 T 13 -152.6569615 -0.121033E-07 0.332E-04 0.14 32.3 T 14 -152.6569615 -0.217472E-08 0.155E-04 0.14 69.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.037 sec * total energy : -150.8172661 Eh change -0.5235174E-03 Eh gradient norm : 0.0068373 Eh/α predicted -0.4419801E-03 ( -15.57%) displ. norm : 0.4773507 α lambda -0.4777715E-03 maximum displ.: 0.1989830 α in ANC's #11, #6, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -152.6551427 -0.152655E+03 0.141E-01 0.12 0.0 T 2 -152.6395898 0.155529E-01 0.474E-01 0.46 1.0 T 3 -152.6510003 -0.114105E-01 0.220E-01 0.23 1.0 T 4 -152.6559816 -0.498125E-02 0.852E-02 0.13 1.0 T 5 -152.6556690 0.312575E-03 0.991E-02 0.17 1.0 T 6 -152.6566097 -0.940705E-03 0.156E-02 0.14 1.0 T 7 -152.6566252 -0.154335E-04 0.961E-03 0.14 1.1 T 8 -152.6566301 -0.498732E-05 0.567E-03 0.14 1.9 T 9 -152.6566319 -0.174873E-05 0.297E-03 0.14 3.6 T 10 -152.6566324 -0.551510E-06 0.176E-03 0.14 6.1 T 11 -152.6566326 -0.128936E-06 0.110E-03 0.14 9.7 T 12 -152.6566327 -0.844019E-07 0.648E-04 0.14 16.6 T 13 -152.6566327 -0.413734E-07 0.239E-04 0.14 44.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.037 sec * total energy : -150.8176079 Eh change -0.3417356E-03 Eh gradient norm : 0.0062305 Eh/α predicted -0.2933200E-03 ( -14.17%) displ. norm : 0.3686260 α lambda -0.3399476E-03 maximum displ.: 0.1671450 α in ANC's #6, #11, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -152.6591421 -0.152659E+03 0.733E-02 0.15 0.0 T 2 -152.6521259 0.701617E-02 0.244E-01 0.09 1.0 T 3 -152.6560840 -0.395810E-02 0.174E-01 0.19 1.0 T 4 -152.6591397 -0.305577E-02 0.453E-02 0.15 1.0 T 5 -152.6591493 -0.950715E-05 0.429E-02 0.13 1.0 T 6 -152.6592630 -0.113754E-03 0.107E-02 0.14 1.0 T 7 -152.6592625 0.540682E-06 0.891E-03 0.14 1.2 T 8 -152.6592697 -0.719691E-05 0.302E-03 0.14 3.5 T 9 -152.6592698 -0.177345E-06 0.157E-03 0.14 6.8 T 10 -152.6592701 -0.215196E-06 0.589E-04 0.14 18.2 T 11 -152.6592700 0.177334E-07 0.654E-04 0.14 16.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8177997 Eh change -0.1918843E-03 Eh gradient norm : 0.0092593 Eh/α predicted -0.1930787E-03 ( 0.62%) displ. norm : 0.3254587 α lambda -0.2667714E-03 maximum displ.: 0.1483897 α in ANC's #6, #11, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -152.6558616 -0.152656E+03 0.122E-01 0.12 0.0 T 2 -152.6398723 0.159892E-01 0.465E-01 0.44 1.0 T 3 -152.6514871 -0.116148E-01 0.220E-01 0.23 1.0 T 4 -152.6570901 -0.560294E-02 0.478E-02 0.15 1.0 T 5 -152.6569379 0.152157E-03 0.573E-02 0.14 1.0 T 6 -152.6567173 0.220615E-03 0.672E-02 0.12 1.0 T 7 -152.6572767 -0.559427E-03 0.147E-02 0.14 1.0 T 8 -152.6572839 -0.720190E-05 0.310E-03 0.14 3.5 T 9 -152.6572800 0.388371E-05 0.605E-03 0.14 1.8 T 10 -152.6572837 -0.366663E-05 0.215E-03 0.14 5.0 T 11 -152.6572842 -0.511048E-06 0.406E-04 0.14 26.4 T 12 -152.6572842 0.184573E-08 0.374E-04 0.14 28.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.037 sec * total energy : -150.8179497 Eh change -0.1499628E-03 Eh gradient norm : 0.0054526 Eh/α predicted -0.1475243E-03 ( -1.63%) displ. norm : 0.1751870 α lambda -0.1614205E-03 maximum displ.: 0.0750834 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -152.6581592 -0.152658E+03 0.390E-02 0.15 0.0 T 2 -152.6459946 0.121646E-01 0.314E-01 0.09 1.0 T 3 -152.6580168 -0.120222E-01 0.484E-02 0.15 1.0 T 4 -152.6581680 -0.151255E-03 0.242E-02 0.15 1.0 T 5 -152.6581833 -0.152315E-04 0.160E-02 0.14 1.0 T 6 -152.6581981 -0.148566E-04 0.540E-03 0.14 2.0 T 7 -152.6581984 -0.291806E-06 0.382E-03 0.14 2.8 T 8 -152.6582002 -0.183963E-05 0.766E-04 0.14 14.0 T 9 -152.6582003 -0.386833E-07 0.397E-04 0.14 27.0 T 10 -152.6582003 -0.699373E-09 0.297E-04 0.14 36.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8180729 Eh change -0.1232242E-03 Eh gradient norm : 0.0041487 Eh/α predicted -0.8319193E-04 ( -32.49%) displ. norm : 0.2882432 α lambda -0.2018975E-03 maximum displ.: 0.1160509 α in ANC's #6, #1, #15, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -152.6581675 -0.152658E+03 0.739E-02 0.15 0.0 T 2 -152.3611598 0.297008E+00 0.157E+00 0.03 1.0 T 3 -152.6582660 -0.297106E+00 0.621E-02 0.15 1.0 T 4 -152.6583345 -0.685411E-04 0.486E-02 0.15 1.0 T 5 -152.6584994 -0.164873E-03 0.184E-02 0.14 1.0 T 6 -152.6584838 0.155969E-04 0.178E-02 0.14 1.0 T 7 -152.6585087 -0.248748E-04 0.777E-03 0.14 1.4 T 8 -152.6585110 -0.231587E-05 0.646E-03 0.14 1.7 T 9 -152.6585131 -0.211742E-05 0.484E-03 0.14 2.2 T 10 -152.6585150 -0.190603E-05 0.286E-03 0.14 3.7 T 11 -152.6585156 -0.582722E-06 0.173E-03 0.14 6.2 T 12 -152.6585159 -0.253679E-06 0.949E-04 0.14 11.3 T 13 -152.6585160 -0.105300E-06 0.195E-04 0.14 54.9 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.037 sec * total energy : -150.8182106 Eh change -0.1377225E-03 Eh gradient norm : 0.0041060 Eh/α predicted -0.1093404E-03 ( -20.61%) displ. norm : 0.2399729 α lambda -0.1070996E-03 maximum displ.: 0.0983422 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -152.6585696 -0.152659E+03 0.457E-02 0.14 0.0 T 2 -152.6347511 0.238185E-01 0.440E-01 0.08 1.0 T 3 -152.6583377 -0.235866E-01 0.571E-02 0.15 1.0 T 4 -152.6585813 -0.243527E-03 0.296E-02 0.14 1.0 T 5 -152.6586206 -0.393918E-04 0.124E-02 0.14 1.0 T 6 -152.6586236 -0.290754E-05 0.949E-03 0.14 1.1 T 7 -152.6586276 -0.403033E-05 0.700E-03 0.14 1.5 T 8 -152.6586326 -0.499842E-05 0.285E-03 0.14 3.8 T 9 -152.6586332 -0.623958E-06 0.143E-03 0.14 7.5 T 10 -152.6586334 -0.216025E-06 0.509E-04 0.14 21.0 T 11 -152.6586334 -0.173074E-07 0.232E-04 0.14 46.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8182941 Eh change -0.8344776E-04 Eh gradient norm : 0.0044597 Eh/α predicted -0.5663606E-04 ( -32.13%) displ. norm : 0.2985573 α lambda -0.1311564E-03 maximum displ.: 0.1310476 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -152.6583225 -0.152658E+03 0.469E-02 0.14 0.0 T 2 -152.6548055 0.351699E-02 0.174E-01 0.11 1.0 T 3 -152.6569501 -0.214465E-02 0.111E-01 0.17 1.0 T 4 -152.6582901 -0.134001E-02 0.316E-02 0.14 1.0 T 5 -152.6583278 -0.376537E-04 0.166E-02 0.14 1.0 T 6 -152.6583416 -0.138332E-04 0.933E-03 0.14 1.1 T 7 -152.6583419 -0.274298E-06 0.809E-03 0.14 1.3 T 8 -152.6583493 -0.738438E-05 0.257E-03 0.14 4.2 T 9 -152.6583498 -0.554538E-06 0.595E-04 0.14 18.0 T 10 -152.6583498 0.468867E-08 0.436E-04 0.14 24.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8183984 Eh change -0.1042913E-03 Eh gradient norm : 0.0038154 Eh/α predicted -0.7142519E-04 ( -31.51%) displ. norm : 0.3625389 α lambda -0.1522120E-03 maximum displ.: 0.1660479 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -152.6581722 -0.152658E+03 0.559E-02 0.13 0.0 T 2 -152.6570900 0.108222E-02 0.102E-01 0.17 1.0 T 3 -152.6472256 0.986436E-02 0.301E-01 0.09 1.0 T 4 -152.6580997 -0.108741E-01 0.405E-02 0.14 1.0 T 5 -152.6581738 -0.741604E-04 0.210E-02 0.14 1.0 T 6 -152.6582048 -0.309655E-04 0.101E-02 0.14 1.1 T 7 -152.6582002 0.459097E-05 0.981E-03 0.14 1.1 T 8 -152.6582105 -0.103420E-04 0.358E-03 0.14 3.0 T 9 -152.6582117 -0.118433E-05 0.807E-04 0.14 13.3 T 10 -152.6582118 -0.544694E-07 0.262E-04 0.14 40.9 T 11 -152.6582118 0.520018E-08 0.277E-04 0.14 38.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8185175 Eh change -0.1190652E-03 Eh gradient norm : 0.0035329 Eh/α predicted -0.8611273E-04 ( -27.68%) displ. norm : 0.3998340 α lambda -0.1531023E-03 maximum displ.: 0.1901887 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -152.6571518 -0.152657E+03 0.673E-02 0.13 0.0 T 2 -152.6504070 0.674482E-02 0.249E-01 0.24 1.0 T 3 -152.6568943 -0.648729E-02 0.780E-02 0.13 1.0 T 4 -152.6572565 -0.362209E-03 0.349E-02 0.13 1.0 T 5 -152.6572861 -0.296463E-04 0.244E-02 0.14 1.0 T 6 -152.6573055 -0.193443E-04 0.136E-02 0.13 1.0 T 7 -152.6573144 -0.895506E-05 0.105E-02 0.14 1.0 T 8 -152.6573273 -0.128506E-04 0.216E-03 0.14 5.0 T 9 -152.6573276 -0.286158E-06 0.912E-04 0.14 11.8 T 10 -152.6573275 0.316394E-07 0.728E-04 0.14 14.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.037 sec * total energy : -150.8186397 Eh change -0.1222329E-03 Eh gradient norm : 0.0043939 Eh/α predicted -0.8879475E-04 ( -27.36%) displ. norm : 0.4411838 α lambda -0.1686920E-03 maximum displ.: 0.2139608 α in ANC's #1, #3, #6, ... * RMSD in coord.: 0.6682741 α energy gain -0.2561095E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9835611654814325E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010095 0.010149 0.010187 0.010331 0.010467 0.010508 0.010780 0.011118 0.011286 0.011516 Highest eigenvalues 2.147016 2.161665 2.166619 2.177871 2.183380 2.189458 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -152.6572165 -0.152657E+03 0.815E-02 0.12 0.0 T 2 -152.6481022 0.911429E-02 0.296E-01 0.28 1.0 T 3 -152.6572794 -0.917720E-02 0.758E-02 0.14 1.0 T 4 -152.6571941 0.853026E-04 0.575E-02 0.12 1.0 T 5 -152.6567897 0.404458E-03 0.813E-02 0.16 1.0 T 6 -152.6575114 -0.721755E-03 0.134E-02 0.13 1.0 T 7 -152.6575134 -0.193089E-05 0.128E-02 0.14 1.0 T 8 -152.6575325 -0.191234E-04 0.241E-03 0.13 4.5 T 9 -152.6575329 -0.387929E-06 0.115E-03 0.13 9.3 T 10 -152.6575329 -0.162561E-07 0.427E-04 0.13 25.1 T 11 -152.6575329 0.199920E-07 0.470E-04 0.13 22.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8187750 Eh change -0.1352890E-03 Eh gradient norm : 0.0047878 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0501477 α lambda -0.6414689E-04 maximum displ.: 0.0172319 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -152.6584585 -0.152658E+03 0.133E-02 0.13 0.0 T 2 -152.6579826 0.475873E-03 0.619E-02 0.12 1.0 T 3 -152.6584499 -0.467291E-03 0.140E-02 0.14 1.0 T 4 -152.6584579 -0.795147E-05 0.100E-02 0.13 1.1 T 5 -152.6584620 -0.409288E-05 0.378E-03 0.13 2.8 T 6 -152.6584618 0.171237E-06 0.235E-03 0.13 4.6 T 7 -152.6584624 -0.588616E-06 0.607E-04 0.13 17.7 T 8 -152.6584624 -0.185521E-07 0.312E-04 0.13 34.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8188300 Eh change -0.5502158E-04 Eh gradient norm : 0.0022508 Eh/α predicted -0.3519619E-04 ( -36.03%) displ. norm : 0.1296928 α lambda -0.1019788E-03 maximum displ.: 0.0483652 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -152.6595440 -0.152660E+03 0.266E-02 0.13 0.0 T 2 -152.6591293 0.414671E-03 0.618E-02 0.15 1.0 T 3 -152.6585433 0.586019E-03 0.916E-02 0.12 1.0 T 4 -152.6594420 -0.898671E-03 0.312E-02 0.14 1.0 T 5 -152.6595459 -0.103945E-03 0.878E-03 0.13 1.2 T 6 -152.6595396 0.635690E-05 0.942E-03 0.14 1.1 T 7 -152.6595497 -0.101548E-04 0.268E-03 0.13 4.0 T 8 -152.6595503 -0.542236E-06 0.144E-03 0.13 7.4 T 9 -152.6595505 -0.238863E-06 0.233E-04 0.13 46.0 T 10 -152.6595505 0.597507E-08 0.289E-04 0.13 37.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8188938 Eh change -0.6381511E-04 Eh gradient norm : 0.0025279 Eh/α predicted -0.5184753E-04 ( -18.75%) displ. norm : 0.0985382 α lambda -0.3861183E-04 maximum displ.: 0.0414408 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -152.6595002 -0.152660E+03 0.192E-02 0.13 0.0 T 2 -152.6576717 0.182850E-02 0.124E-01 0.17 1.0 T 3 -152.6594965 -0.182481E-02 0.171E-02 0.13 1.0 T 4 -152.6594914 0.509635E-05 0.163E-02 0.13 1.0 T 5 -152.6595014 -0.998216E-05 0.110E-02 0.14 1.0 T 6 -152.6595157 -0.143384E-04 0.221E-03 0.13 4.8 T 7 -152.6595160 -0.249907E-06 0.879E-04 0.13 12.2 T 8 -152.6595160 -0.704257E-07 0.366E-04 0.13 29.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8189249 Eh change -0.3105565E-04 Eh gradient norm : 0.0029714 Eh/α predicted -0.1949468E-04 ( -37.23%) displ. norm : 0.1941849 α lambda -0.6830275E-04 maximum displ.: 0.0841188 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -152.6590452 -0.152659E+03 0.370E-02 0.13 0.0 T 2 -152.6540213 0.502391E-02 0.207E-01 0.21 1.0 T 3 -152.6590992 -0.507787E-02 0.262E-02 0.13 1.0 T 4 -152.6589670 0.132157E-03 0.365E-02 0.12 1.0 T 5 -152.6590320 -0.650357E-04 0.273E-02 0.14 1.0 T 6 -152.6591100 -0.779633E-04 0.643E-03 0.13 1.7 T 7 -152.6591143 -0.430675E-05 0.201E-03 0.13 5.3 T 8 -152.6591146 -0.292204E-06 0.107E-03 0.13 10.0 T 9 -152.6591147 -0.118715E-06 0.283E-04 0.13 37.9 T 10 -152.6591147 -0.220982E-08 0.216E-04 0.13 49.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.037 sec * total energy : -150.8189758 Eh change -0.5095203E-04 Eh gradient norm : 0.0025683 Eh/α predicted -0.3544580E-04 ( -30.43%) displ. norm : 0.2067594 α lambda -0.5797875E-04 maximum displ.: 0.0938451 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -152.6587072 -0.152659E+03 0.366E-02 0.13 0.0 T 2 -152.6546163 0.409091E-02 0.185E-01 0.19 1.0 T 3 -152.6586906 -0.407431E-02 0.365E-02 0.13 1.0 T 4 -152.6586901 0.499789E-06 0.277E-02 0.12 1.0 T 5 -152.6586919 -0.179038E-05 0.251E-02 0.14 1.0 T 6 -152.6587568 -0.649463E-04 0.449E-03 0.13 2.4 T 7 -152.6587580 -0.122860E-05 0.281E-03 0.13 3.8 T 8 -152.6587589 -0.848783E-06 0.727E-04 0.13 14.7 T 9 -152.6587589 -0.300931E-07 0.274E-04 0.13 39.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -150.8190193 Eh change -0.4352268E-04 Eh gradient norm : 0.0020425 Eh/α predicted -0.3023324E-04 ( -30.53%) displ. norm : 0.2104988 α lambda -0.5384621E-04 maximum displ.: 0.0989816 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -152.6586829 -0.152659E+03 0.366E-02 0.13 0.0 T 2 -152.6562156 0.246728E-02 0.144E-01 0.17 1.0 T 3 -152.6581343 -0.191866E-02 0.758E-02 0.12 1.0 T 4 -152.6586994 -0.565084E-03 0.197E-02 0.13 1.0 T 5 -152.6586895 0.988836E-05 0.147E-02 0.13 1.0 T 6 -152.6587115 -0.220174E-04 0.239E-03 0.13 4.5 T 7 -152.6587100 0.154035E-05 0.376E-03 0.13 2.8 T 8 -152.6587116 -0.165049E-05 0.851E-04 0.13 12.6 T 9 -152.6587117 -0.493235E-07 0.247E-04 0.13 43.3 T 10 -152.6587117 0.660845E-08 0.304E-04 0.13 35.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8190615 Eh change -0.4218360E-04 Eh gradient norm : 0.0021331 Eh/α predicted -0.2812010E-04 ( -33.34%) displ. norm : 0.2446745 α lambda -0.6497667E-04 maximum displ.: 0.1169649 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -152.6589478 -0.152659E+03 0.434E-02 0.13 0.0 T 2 -152.6582812 0.666592E-03 0.812E-02 0.15 1.0 T 3 -152.6514399 0.684139E-02 0.249E-01 0.09 1.0 T 4 -152.6589400 -0.750017E-02 0.252E-02 0.13 1.0 T 5 -152.6589480 -0.800060E-05 0.115E-02 0.13 1.0 T 6 -152.6589611 -0.130936E-04 0.424E-03 0.13 2.5 T 7 -152.6589594 0.168433E-05 0.472E-03 0.13 2.3 T 8 -152.6589616 -0.216801E-05 0.219E-03 0.13 4.9 T 9 -152.6589621 -0.499355E-06 0.558E-04 0.13 19.2 T 10 -152.6589621 -0.260136E-07 0.221E-04 0.13 48.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8191141 Eh change -0.5259381E-04 Eh gradient norm : 0.0027055 Eh/α predicted -0.3443494E-04 ( -34.53%) displ. norm : 0.3263435 α lambda -0.8334523E-04 maximum displ.: 0.1568279 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -152.6591038 -0.152659E+03 0.591E-02 0.13 0.0 T 2 -152.6589820 0.121746E-03 0.618E-02 0.14 1.0 T 3 -152.6533961 0.558593E-02 0.215E-01 0.09 1.0 T 4 -152.6588462 -0.545010E-02 0.565E-02 0.14 1.0 T 5 -152.6590030 -0.156875E-03 0.348E-02 0.14 1.0 T 6 -152.6591106 -0.107596E-03 0.925E-03 0.13 1.2 T 7 -152.6591142 -0.354069E-05 0.741E-03 0.13 1.4 T 8 -152.6591186 -0.441930E-05 0.430E-03 0.13 2.5 T 9 -152.6591208 -0.220535E-05 0.376E-04 0.13 28.5 T 10 -152.6591208 0.247940E-07 0.532E-04 0.13 20.1 T 11 -152.6591208 -0.295626E-07 0.166E-04 0.13 64.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8191813 Eh change -0.6720907E-04 Eh gradient norm : 0.0030805 Eh/α predicted -0.4612327E-04 ( -31.37%) displ. norm : 0.3853021 α lambda -0.9123119E-04 maximum displ.: 0.1866111 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -152.6590848 -0.152659E+03 0.693E-02 0.13 0.0 T 2 -152.6589662 0.118630E-03 0.697E-02 0.14 1.0 T 3 -152.6520812 0.688496E-02 0.239E-01 0.09 1.0 T 4 -152.6586364 -0.655513E-02 0.711E-02 0.14 1.0 T 5 -152.6589461 -0.309700E-03 0.391E-02 0.14 1.0 T 6 -152.6590839 -0.137825E-03 0.129E-02 0.13 1.0 T 7 -152.6590940 -0.100923E-04 0.899E-03 0.13 1.2 T 8 -152.6591012 -0.717393E-05 0.479E-03 0.13 2.2 T 9 -152.6591039 -0.269744E-05 0.567E-04 0.13 18.9 T 10 -152.6591039 -0.819776E-08 0.481E-04 0.13 22.3 T 11 -152.6591039 -0.185592E-07 0.175E-04 0.13 61.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.037 sec * total energy : -150.8192546 Eh change -0.7323630E-04 Eh gradient norm : 0.0028318 Eh/α predicted -0.5239889E-04 ( -28.45%) displ. norm : 0.3961629 α lambda -0.8913709E-04 maximum displ.: 0.1940933 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -152.6592837 -0.152659E+03 0.692E-02 0.12 0.0 T 2 -152.6588615 0.422226E-03 0.845E-02 0.14 1.0 T 3 -152.6322254 0.266361E-01 0.468E-01 0.06 1.0 T 4 -152.6591560 -0.269306E-01 0.480E-02 0.13 1.0 T 5 -152.6592856 -0.129582E-03 0.131E-02 0.13 1.0 T 6 -152.6592916 -0.603425E-05 0.103E-02 0.13 1.0 T 7 -152.6592965 -0.494376E-05 0.644E-03 0.13 1.7 T 8 -152.6592974 -0.821656E-06 0.552E-03 0.13 1.9 T 9 -152.6593010 -0.362238E-05 0.125E-03 0.13 8.6 T 10 -152.6593011 -0.158309E-06 0.352E-04 0.13 30.5 T 11 -152.6593011 -0.759607E-08 0.153E-04 0.13 70.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.037 sec * total energy : -150.8193255 Eh change -0.7097851E-04 Eh gradient norm : 0.0021962 Eh/α predicted -0.5156527E-04 ( -27.35%) displ. norm : 0.3884971 α lambda -0.8073509E-04 maximum displ.: 0.1929397 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -152.6596806 -0.152660E+03 0.649E-02 0.12 0.0 T 2 -152.6577291 0.195150E-02 0.138E-01 0.16 1.0 T 3 -152.6435803 0.141488E-01 0.363E-01 0.07 1.0 T 4 -152.6594983 -0.159180E-01 0.517E-02 0.13 1.0 T 5 -152.6596737 -0.175312E-03 0.250E-02 0.12 1.0 T 6 -152.6596698 0.386396E-05 0.172E-02 0.13 1.0 T 7 -152.6596975 -0.277556E-04 0.832E-03 0.13 1.3 T 8 -152.6597030 -0.548700E-05 0.480E-03 0.13 2.2 T 9 -152.6597057 -0.263247E-05 0.982E-04 0.13 10.9 T 10 -152.6597057 -0.866945E-07 0.416E-04 0.13 25.8 T 11 -152.6597058 -0.846381E-08 0.147E-04 0.13 72.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.037 sec * total energy : -150.8193890 Eh change -0.6343110E-04 Eh gradient norm : 0.0019794 Eh/α predicted -0.4646201E-04 ( -26.75%) displ. norm : 0.5496690 α lambda -0.6639461E-04 maximum displ.: 0.2767608 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -152.6597999 -0.152660E+03 0.908E-02 0.12 0.0 T 2 -152.6523238 0.747609E-02 0.266E-01 0.22 1.0 T 3 -152.6524302 -0.106456E-03 0.257E-01 0.09 1.0 T 4 -152.6587037 -0.627346E-02 0.108E-01 0.15 1.0 T 5 -152.6596059 -0.902259E-03 0.593E-02 0.11 1.0 T 6 -152.6597437 -0.137758E-03 0.391E-02 0.13 1.0 T 7 -152.6599039 -0.160155E-03 0.156E-02 0.13 1.0 T 8 -152.6599280 -0.241254E-04 0.613E-03 0.12 1.7 T 9 -152.6599314 -0.342539E-05 0.181E-03 0.12 5.9 T 10 -152.6599317 -0.283206E-06 0.107E-03 0.12 10.0 T 11 -152.6599318 -0.103931E-06 0.412E-04 0.12 26.0 T 12 -152.6599318 -0.112200E-07 0.206E-04 0.12 52.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.037 sec * total energy : -150.8194563 Eh change -0.6728098E-04 Eh gradient norm : 0.0026761 Eh/α predicted -0.3765640E-04 ( -44.03%) displ. norm : 0.2109661 α lambda -0.3565944E-04 maximum displ.: 0.1083010 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -152.6603766 -0.152660E+03 0.351E-02 0.12 0.0 T 2 -152.6566363 0.374035E-02 0.178E-01 0.18 1.0 T 3 -152.6601223 -0.348598E-02 0.547E-02 0.11 1.0 T 4 -152.6604092 -0.286979E-03 0.179E-02 0.12 1.0 T 5 -152.6603980 0.112804E-04 0.115E-02 0.12 1.0 T 6 -152.6604071 -0.912535E-05 0.690E-03 0.12 1.6 T 7 -152.6604122 -0.515998E-05 0.948E-04 0.12 11.3 T 8 -152.6604120 0.226699E-06 0.153E-03 0.12 7.0 T 9 -152.6604123 -0.258402E-06 0.288E-04 0.12 37.3 T 10 -152.6604123 -0.465377E-09 0.210E-04 0.12 51.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.037 sec * total energy : -150.8194871 Eh change -0.3085273E-04 Eh gradient norm : 0.0020130 Eh/α predicted -0.1862798E-04 ( -39.62%) displ. norm : 0.3163380 α lambda -0.5818265E-04 maximum displ.: 0.1625267 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -152.6608558 -0.152661E+03 0.549E-02 0.12 0.0 T 2 -152.6532854 0.757046E-02 0.260E-01 0.22 1.0 T 3 -152.6607120 -0.742660E-02 0.594E-02 0.11 1.0 T 4 -152.6609676 -0.255605E-03 0.259E-02 0.12 1.0 T 5 -152.6609591 0.843456E-05 0.129E-02 0.12 1.0 T 6 -152.6609546 0.449012E-05 0.126E-02 0.12 1.0 T 7 -152.6609724 -0.177780E-04 0.248E-03 0.12 4.3 T 8 -152.6609721 0.300190E-06 0.287E-03 0.12 3.7 T 9 -152.6609730 -0.897105E-06 0.509E-04 0.12 21.1 T 10 -152.6609730 0.652133E-08 0.444E-04 0.12 24.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8195305 Eh change -0.4341391E-04 Eh gradient norm : 0.0012403 Eh/α predicted -0.3200303E-04 ( -26.28%) displ. norm : 0.4194285 α lambda -0.3374406E-04 maximum displ.: 0.2156609 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -152.6602292 -0.152660E+03 0.732E-02 0.11 0.0 T 2 -152.6501078 0.101214E-01 0.311E-01 0.26 1.0 T 3 -152.6602427 -0.101349E-01 0.645E-02 0.11 1.0 T 4 -152.6604302 -0.187581E-03 0.332E-02 0.12 1.0 T 5 -152.6604393 -0.907636E-05 0.137E-02 0.12 1.0 T 6 -152.6604018 0.375146E-04 0.201E-02 0.12 1.0 T 7 -152.6604388 -0.369572E-04 0.106E-02 0.12 1.0 T 8 -152.6604518 -0.130161E-04 0.228E-03 0.12 4.7 T 9 -152.6604520 -0.226529E-06 0.135E-03 0.12 8.0 T 10 -152.6604522 -0.174383E-06 0.399E-04 0.12 26.9 T 11 -152.6604522 0.505227E-08 0.419E-04 0.12 25.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -150.8195599 Eh change -0.2940228E-04 Eh gradient norm : 0.0019245 Eh/α predicted -0.1819318E-04 ( -38.12%) displ. norm : 0.1309402 α lambda -0.1395564E-04 maximum displ.: 0.0658506 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -152.6612738 -0.152661E+03 0.197E-02 0.12 0.0 T 2 -152.6604893 0.784544E-03 0.837E-02 0.14 1.0 T 3 -152.6605429 -0.536422E-04 0.781E-02 0.11 1.0 T 4 -152.6612762 -0.733245E-03 0.953E-03 0.12 1.1 T 5 -152.6612642 0.119392E-04 0.114E-02 0.12 1.0 T 6 -152.6612794 -0.152185E-04 0.264E-03 0.12 4.1 T 7 -152.6612796 -0.174659E-06 0.530E-04 0.12 20.2 T 8 -152.6612796 0.339045E-07 0.694E-04 0.12 15.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.037 sec * total energy : -150.8195763 Eh change -0.1633738E-04 Eh gradient norm : 0.0016888 Eh/α predicted -0.7031203E-05 ( -56.96%) displ. norm : 0.2468540 α lambda -0.3117267E-04 maximum displ.: 0.1198756 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -152.6608617 -0.152661E+03 0.397E-02 0.12 0.0 T 2 -152.6585282 0.233353E-02 0.149E-01 0.16 1.0 T 3 -152.6563389 0.218929E-02 0.193E-01 0.09 1.0 T 4 -152.6608247 -0.448585E-02 0.259E-02 0.13 1.0 T 5 -152.6608257 -0.102041E-05 0.236E-02 0.12 1.0 T 6 -152.6608838 -0.580873E-04 0.484E-03 0.12 2.2 T 7 -152.6608845 -0.701464E-06 0.152E-03 0.12 7.0 T 8 -152.6608845 0.602946E-07 0.132E-03 0.12 8.1 T 9 -152.6608845 -0.709194E-07 0.626E-04 0.12 17.1 T 10 -152.6608846 -0.382468E-07 0.227E-04 0.12 47.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196008 Eh change -0.2454115E-04 Eh gradient norm : 0.0016990 Eh/α predicted -0.1601066E-04 ( -34.76%) displ. norm : 0.1348491 α lambda -0.1412702E-04 maximum displ.: 0.0628604 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -152.6610870 -0.152661E+03 0.285E-02 0.12 0.0 T 2 -152.6563163 0.477066E-02 0.204E-01 0.18 1.0 T 3 -152.6610332 -0.471685E-02 0.329E-02 0.12 1.0 T 4 -152.6611196 -0.864275E-04 0.146E-02 0.12 1.0 T 5 -152.6611057 0.139073E-04 0.153E-02 0.12 1.0 T 6 -152.6611332 -0.274953E-04 0.434E-03 0.12 2.5 T 7 -152.6611347 -0.147548E-05 0.130E-03 0.12 8.2 T 8 -152.6611347 0.403389E-09 0.944E-04 0.12 11.4 T 9 -152.6611347 -0.780164E-07 0.400E-04 0.12 26.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196120 Eh change -0.1120319E-04 Eh gradient norm : 0.0014873 Eh/α predicted -0.7121037E-05 ( -36.44%) displ. norm : 0.0974008 α lambda -0.1019865E-04 maximum displ.: 0.0479679 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -152.6606490 -0.152661E+03 0.236E-02 0.12 0.0 T 2 -152.6562496 0.439933E-02 0.193E-01 0.18 1.0 T 3 -152.6606665 -0.441686E-02 0.190E-02 0.12 1.0 T 4 -152.6606865 -0.200050E-04 0.906E-03 0.12 1.2 T 5 -152.6606760 0.105169E-04 0.111E-02 0.12 1.0 T 6 -152.6606880 -0.120004E-04 0.408E-03 0.12 2.6 T 7 -152.6606898 -0.183422E-05 0.133E-03 0.12 8.1 T 8 -152.6606900 -0.143253E-06 0.318E-04 0.12 33.7 T 9 -152.6606900 0.343840E-08 0.299E-04 0.12 35.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196218 Eh change -0.9807360E-05 Eh gradient norm : 0.0012966 Eh/α predicted -0.5121988E-05 ( -47.77%) displ. norm : 0.1033078 α lambda -0.1074131E-04 maximum displ.: 0.0468547 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -152.6614670 -0.152661E+03 0.230E-02 0.12 0.0 T 2 -152.6588350 0.263199E-02 0.149E-01 0.16 1.0 T 3 -152.6613097 -0.247472E-02 0.416E-02 0.11 1.0 T 4 -152.6614858 -0.176111E-03 0.975E-03 0.12 1.1 T 5 -152.6614854 0.436398E-06 0.499E-03 0.12 2.1 T 6 -152.6614870 -0.158125E-05 0.144E-03 0.12 7.4 T 7 -152.6614871 -0.905729E-07 0.384E-04 0.12 27.9 T 8 -152.6614870 0.603345E-08 0.422E-04 0.12 25.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196322 Eh change -0.1040859E-04 Eh gradient norm : 0.0009829 Eh/α predicted -0.5400358E-05 ( -48.12%) displ. norm : 0.1143269 α lambda -0.9577587E-05 maximum displ.: 0.0571123 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -152.6602979 -0.152660E+03 0.243E-02 0.12 0.0 T 2 -152.6564781 0.381985E-02 0.179E-01 0.17 1.0 T 3 -152.6603159 -0.383787E-02 0.198E-02 0.12 1.0 T 4 -152.6603251 -0.915960E-05 0.109E-02 0.12 1.0 T 5 -152.6603182 0.691623E-05 0.973E-03 0.12 1.1 T 6 -152.6603290 -0.107835E-04 0.225E-03 0.12 4.8 T 7 -152.6603294 -0.388961E-06 0.954E-04 0.12 11.2 T 8 -152.6603294 -0.525421E-07 0.340E-04 0.12 31.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196419 Eh change -0.9699395E-05 Eh gradient norm : 0.0011580 Eh/α predicted -0.4820027E-05 ( -50.31%) displ. norm : 0.1340798 α lambda -0.9736739E-05 maximum displ.: 0.0648438 α in ANC's #2, #1, #10, ... * RMSD in coord.: 0.4837199 α energy gain -0.1002235E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9842726559928111E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010106 0.010158 0.010190 0.010371 0.010463 0.010554 0.010823 0.011148 0.011311 0.011539 Highest eigenvalues 2.136927 2.161801 2.171968 2.176051 2.187482 2.188911 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -152.6599347 -0.152660E+03 0.227E-02 0.12 0.0 T 2 -152.6584649 0.146980E-02 0.111E-01 0.15 1.0 T 3 -152.6597179 -0.125304E-02 0.469E-02 0.11 1.0 T 4 -152.6599435 -0.225546E-03 0.108E-02 0.12 1.0 T 5 -152.6599412 0.232743E-05 0.588E-03 0.12 1.8 T 6 -152.6599424 -0.124364E-05 0.343E-03 0.12 3.1 T 7 -152.6599439 -0.144897E-05 0.530E-04 0.12 20.2 T 8 -152.6599438 0.559851E-08 0.435E-04 0.12 24.7 T 9 -152.6599439 -0.149844E-07 0.106E-04 0.12 100.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196540 Eh change -0.1208918E-04 Eh gradient norm : 0.0010408 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0264742 α lambda -0.6406975E-05 maximum displ.: 0.0126813 α in ANC's #9, #7, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -152.6609073 -0.152661E+03 0.110E-02 0.12 0.0 T 2 -152.6579549 0.295238E-02 0.155E-01 0.10 1.0 T 3 -152.6609056 -0.295067E-02 0.108E-02 0.12 1.0 T 4 -152.6609156 -0.998912E-05 0.408E-03 0.12 2.6 T 5 -152.6609146 0.988123E-06 0.413E-03 0.12 2.6 T 6 -152.6609158 -0.122021E-05 0.140E-03 0.12 7.7 T 7 -152.6609159 -0.159271E-06 0.370E-04 0.12 29.0 T 8 -152.6609160 -0.112421E-07 0.138E-04 0.12 77.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196601 Eh change -0.6105104E-05 Eh gradient norm : 0.0006139 Eh/α predicted -0.3211563E-05 ( -47.40%) displ. norm : 0.0522196 α lambda -0.6810722E-05 maximum displ.: 0.0249626 α in ANC's #9, #7, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -152.6613805 -0.152661E+03 0.156E-02 0.12 0.0 T 2 -152.6569870 0.439354E-02 0.189E-01 0.09 1.0 T 3 -152.6613403 -0.435335E-02 0.227E-02 0.13 1.0 T 4 -152.6613914 -0.510999E-04 0.667E-03 0.12 1.6 T 5 -152.6613903 0.111974E-05 0.649E-03 0.12 1.7 T 6 -152.6613923 -0.200227E-05 0.263E-03 0.12 4.1 T 7 -152.6613930 -0.729609E-06 0.380E-04 0.12 28.2 T 8 -152.6613930 -0.449822E-08 0.210E-04 0.12 51.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196665 Eh change -0.6338949E-05 Eh gradient norm : 0.0008395 Eh/α predicted -0.3415375E-05 ( -46.12%) displ. norm : 0.0556248 α lambda -0.4844233E-05 maximum displ.: 0.0267092 α in ANC's #9, #1, #2, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -152.6606335 -0.152661E+03 0.119E-02 0.12 0.0 T 2 -152.6600747 0.558783E-03 0.686E-02 0.11 1.0 T 3 -152.6605187 -0.443991E-03 0.316E-02 0.13 1.0 T 4 -152.6606356 -0.116893E-03 0.522E-03 0.12 2.1 T 5 -152.6606347 0.868367E-06 0.478E-03 0.12 2.2 T 6 -152.6606347 0.256831E-07 0.308E-03 0.12 3.5 T 7 -152.6606359 -0.114131E-05 0.338E-04 0.12 31.7 T 8 -152.6606359 -0.934506E-09 0.216E-04 0.12 49.5 T 9 -152.6606359 -0.236275E-08 0.830E-05 0.12 129.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196718 Eh change -0.5375454E-05 Eh gradient norm : 0.0007074 Eh/α predicted -0.2426203E-05 ( -54.87%) displ. norm : 0.0783731 α lambda -0.5426562E-05 maximum displ.: 0.0361354 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -152.6601682 -0.152660E+03 0.152E-02 0.12 0.0 T 2 -152.6598480 0.320142E-03 0.542E-02 0.11 1.0 T 3 -152.6597561 0.918918E-04 0.585E-02 0.13 1.0 T 4 -152.6601693 -0.413146E-03 0.654E-03 0.12 1.6 T 5 -152.6601693 -0.269091E-07 0.485E-03 0.12 2.2 T 6 -152.6601674 0.193026E-05 0.451E-03 0.12 2.4 T 7 -152.6601699 -0.254433E-05 0.478E-04 0.12 22.4 T 8 -152.6601699 -0.525040E-08 0.208E-04 0.12 51.5 T 9 -152.6601699 -0.564000E-09 0.994E-05 0.12 107.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196783 Eh change -0.6449622E-05 Eh gradient norm : 0.0005545 Eh/α predicted -0.2735591E-05 ( -57.59%) displ. norm : 0.1184196 α lambda -0.7095124E-05 maximum displ.: 0.0521876 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -152.6600083 -0.152660E+03 0.227E-02 0.12 0.0 T 2 -152.6598044 0.203897E-03 0.492E-02 0.11 1.0 T 3 -152.6587287 0.107574E-02 0.103E-01 0.15 1.0 T 4 -152.6600055 -0.127681E-02 0.107E-02 0.12 1.0 T 5 -152.6600091 -0.361811E-05 0.681E-03 0.12 1.6 T 6 -152.6600034 0.570831E-05 0.752E-03 0.12 1.4 T 7 -152.6600104 -0.703443E-05 0.124E-03 0.12 8.7 T 8 -152.6600105 -0.125003E-06 0.319E-04 0.12 33.6 T 9 -152.6600105 -0.325991E-08 0.132E-04 0.12 81.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196863 Eh change -0.8038636E-05 Eh gradient norm : 0.0006157 Eh/α predicted -0.3570452E-05 ( -55.58%) displ. norm : 0.1370254 α lambda -0.7146848E-05 maximum displ.: 0.0636529 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -152.6600765 -0.152660E+03 0.260E-02 0.12 0.0 T 2 -152.6594531 0.623468E-03 0.780E-02 0.11 1.0 T 3 -152.6587045 0.748592E-03 0.107E-01 0.15 1.0 T 4 -152.6600802 -0.137577E-02 0.102E-02 0.12 1.1 T 5 -152.6600768 0.345762E-05 0.101E-02 0.12 1.1 T 6 -152.6600740 0.273598E-05 0.740E-03 0.12 1.4 T 7 -152.6600805 -0.644830E-05 0.144E-03 0.12 7.4 T 8 -152.6600806 -0.155756E-06 0.449E-04 0.12 23.9 T 9 -152.6600807 -0.118758E-07 0.162E-04 0.12 66.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8196944 Eh change -0.8063217E-05 Eh gradient norm : 0.0007902 Eh/α predicted -0.3605883E-05 ( -55.28%) displ. norm : 0.1625019 α lambda -0.8313328E-05 maximum displ.: 0.0790542 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -152.6604126 -0.152660E+03 0.305E-02 0.12 0.0 T 2 -152.6598467 0.565873E-03 0.765E-02 0.11 1.0 T 3 -152.6584697 0.137703E-02 0.127E-01 0.15 1.0 T 4 -152.6604167 -0.194697E-02 0.125E-02 0.12 1.0 T 5 -152.6604049 0.118091E-04 0.139E-02 0.12 1.0 T 6 -152.6604096 -0.469577E-05 0.803E-03 0.12 1.3 T 7 -152.6604169 -0.731496E-05 0.196E-03 0.12 5.5 T 8 -152.6604172 -0.295494E-06 0.668E-04 0.12 16.0 T 9 -152.6604172 -0.406507E-07 0.172E-04 0.12 62.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197037 Eh change -0.9324975E-05 Eh gradient norm : 0.0008110 Eh/α predicted -0.4206792E-05 ( -54.89%) displ. norm : 0.1844536 α lambda -0.9403308E-05 maximum displ.: 0.0926965 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -152.6607445 -0.152661E+03 0.331E-02 0.12 0.0 T 2 -152.6601248 0.619703E-03 0.796E-02 0.11 1.0 T 3 -152.6585935 0.153128E-02 0.134E-01 0.16 1.0 T 4 -152.6607485 -0.215506E-02 0.144E-02 0.12 1.0 T 5 -152.6607275 0.210192E-04 0.167E-02 0.12 1.0 T 6 -152.6607422 -0.147039E-04 0.789E-03 0.12 1.4 T 7 -152.6607491 -0.691407E-05 0.205E-03 0.12 5.2 T 8 -152.6607494 -0.308054E-06 0.679E-04 0.12 15.8 T 9 -152.6607495 -0.389373E-07 0.198E-04 0.12 54.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197147 Eh change -0.1099726E-04 Eh gradient norm : 0.0006504 Eh/α predicted -0.4776282E-05 ( -56.57%) displ. norm : 0.2013909 α lambda -0.1011967E-04 maximum displ.: 0.1043206 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -152.6607896 -0.152661E+03 0.341E-02 0.12 0.0 T 2 -152.6597717 0.101789E-02 0.970E-02 0.11 1.0 T 3 -152.6589614 0.810336E-03 0.125E-01 0.15 1.0 T 4 -152.6607891 -0.182771E-02 0.170E-02 0.12 1.0 T 5 -152.6607626 0.264208E-04 0.194E-02 0.12 1.0 T 6 -152.6607906 -0.279707E-04 0.671E-03 0.12 1.6 T 7 -152.6607955 -0.488451E-05 0.158E-03 0.12 6.8 T 8 -152.6607956 -0.143573E-06 0.480E-04 0.12 22.3 T 9 -152.6607956 -0.468214E-08 0.209E-04 0.12 51.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197269 Eh change -0.1223791E-04 Eh gradient norm : 0.0005667 Eh/α predicted -0.5153055E-05 ( -57.89%) displ. norm : 0.2234628 α lambda -0.1140004E-04 maximum displ.: 0.1178261 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -152.6607819 -0.152661E+03 0.346E-02 0.12 0.0 T 2 -152.6607190 0.629494E-04 0.409E-02 0.13 1.0 T 3 -152.6575149 0.320403E-02 0.163E-01 0.10 1.0 T 4 -152.6606842 -0.316926E-02 0.326E-02 0.13 1.0 T 5 -152.6607798 -0.956294E-04 0.832E-03 0.12 1.3 T 6 -152.6607824 -0.253067E-05 0.545E-03 0.12 2.0 T 7 -152.6607836 -0.118805E-05 0.363E-03 0.12 3.0 T 8 -152.6607852 -0.162918E-05 0.648E-04 0.12 16.5 T 9 -152.6607852 -0.711529E-08 0.303E-04 0.12 35.4 T 10 -152.6607852 -0.485605E-08 0.221E-04 0.12 48.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197408 Eh change -0.1389658E-04 Eh gradient norm : 0.0006336 Eh/α predicted -0.5831261E-05 ( -58.04%) displ. norm : 0.2643830 α lambda -0.1275466E-04 maximum displ.: 0.1398343 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -152.6603984 -0.152660E+03 0.386E-02 0.12 0.0 T 2 -152.6603934 0.497324E-05 0.384E-02 0.12 1.0 T 3 -152.6602495 0.143977E-03 0.391E-02 0.13 1.0 T 4 -152.6572357 0.301374E-02 0.161E-01 0.10 1.0 T 5 -152.6603768 -0.314105E-02 0.154E-02 0.13 1.0 T 6 -152.6603980 -0.212339E-04 0.635E-03 0.12 1.7 T 7 -152.6603992 -0.117345E-05 0.497E-03 0.12 2.2 T 8 -152.6604020 -0.284205E-05 0.151E-03 0.12 7.1 T 9 -152.6604022 -0.205892E-06 0.376E-04 0.12 28.5 T 10 -152.6604022 -0.100545E-07 0.224E-04 0.12 47.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197560 Eh change -0.1517232E-04 Eh gradient norm : 0.0007350 Eh/α predicted -0.6579414E-05 ( -56.64%) displ. norm : 0.2853464 α lambda -0.1301240E-04 maximum displ.: 0.1514656 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -152.6600173 -0.152660E+03 0.399E-02 0.12 0.0 T 2 -152.6587999 0.121740E-02 0.109E-01 0.15 1.0 T 3 -152.6553978 0.340215E-02 0.194E-01 0.09 1.0 T 4 -152.6599461 -0.454837E-02 0.312E-02 0.13 1.0 T 5 -152.6599999 -0.537598E-04 0.199E-02 0.12 1.0 T 6 -152.6600210 -0.211260E-04 0.805E-03 0.13 1.3 T 7 -152.6600281 -0.707234E-05 0.268E-03 0.12 4.0 T 8 -152.6600284 -0.349267E-06 0.192E-03 0.12 5.6 T 9 -152.6600288 -0.372663E-06 0.444E-04 0.12 24.1 T 10 -152.6600288 -0.172182E-07 0.201E-04 0.12 53.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197715 Eh change -0.1550307E-04 Eh gradient norm : 0.0007744 Eh/α predicted -0.6743579E-05 ( -56.50%) displ. norm : 0.2883669 α lambda -0.1242200E-04 maximum displ.: 0.1539178 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -152.6599597 -0.152660E+03 0.383E-02 0.12 0.0 T 2 -152.6597807 0.178988E-03 0.556E-02 0.13 1.0 T 3 -152.6539023 0.587840E-02 0.221E-01 0.09 1.0 T 4 -152.6599178 -0.601552E-02 0.253E-02 0.13 1.0 T 5 -152.6599625 -0.447126E-04 0.913E-03 0.12 1.2 T 6 -152.6599591 0.348016E-05 0.663E-03 0.13 1.6 T 7 -152.6599628 -0.370092E-05 0.351E-03 0.13 3.1 T 8 -152.6599641 -0.135447E-05 0.114E-03 0.12 9.4 T 9 -152.6599642 -0.953058E-07 0.502E-04 0.12 21.3 T 10 -152.6599642 -0.243301E-07 0.149E-04 0.12 71.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8197864 Eh change -0.1487051E-04 Eh gradient norm : 0.0006369 Eh/α predicted -0.6444051E-05 ( -56.67%) displ. norm : 0.2845695 α lambda -0.1131673E-04 maximum displ.: 0.1531624 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -152.6598779 -0.152660E+03 0.369E-02 0.12 0.0 T 2 -152.6592500 0.627904E-03 0.832E-02 0.14 1.0 T 3 -152.6537648 0.548524E-02 0.223E-01 0.09 1.0 T 4 -152.6598496 -0.608477E-02 0.225E-02 0.13 1.0 T 5 -152.6598597 -0.101201E-04 0.185E-02 0.12 1.0 T 6 -152.6598803 -0.205948E-04 0.587E-03 0.13 1.8 T 7 -152.6598840 -0.369623E-05 0.212E-03 0.13 5.0 T 8 -152.6598842 -0.177093E-06 0.151E-03 0.13 7.1 T 9 -152.6598844 -0.231107E-06 0.456E-04 0.13 23.5 T 10 -152.6598844 -0.214511E-07 0.124E-04 0.12 86.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -150.8197995 Eh change -0.1309947E-04 Eh gradient norm : 0.0005301 Eh/α predicted -0.5863400E-05 ( -55.24%) displ. norm : 0.2299632 α lambda -0.8578452E-05 maximum displ.: 0.1256313 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -152.6601482 -0.152660E+03 0.293E-02 0.13 0.0 T 2 -152.6600804 0.677273E-04 0.416E-02 0.13 1.0 T 3 -152.6578478 0.223266E-02 0.137E-01 0.10 1.0 T 4 -152.6601259 -0.227811E-02 0.176E-02 0.13 1.0 T 5 -152.6601485 -0.225832E-04 0.690E-03 0.12 1.6 T 6 -152.6601484 0.101595E-06 0.382E-03 0.13 2.8 T 7 -152.6601501 -0.173068E-05 0.880E-04 0.13 12.2 T 8 -152.6601501 -0.147278E-07 0.720E-04 0.13 14.9 T 9 -152.6601502 -0.487419E-07 0.132E-04 0.13 81.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198092 Eh change -0.9765220E-05 Eh gradient norm : 0.0005094 Eh/α predicted -0.4391511E-05 ( -55.03%) displ. norm : 0.1969951 α lambda -0.7600002E-05 maximum displ.: 0.1092761 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -152.6604529 -0.152660E+03 0.247E-02 0.13 0.0 T 2 -152.6604358 0.170734E-04 0.318E-02 0.12 1.0 T 3 -152.6600279 0.407853E-03 0.594E-02 0.14 1.0 T 4 -152.6603834 -0.355469E-03 0.257E-02 0.12 1.0 T 5 -152.6604531 -0.696565E-04 0.512E-03 0.13 2.1 T 6 -152.6604533 -0.205675E-06 0.273E-03 0.13 3.9 T 7 -152.6604540 -0.774355E-06 0.753E-04 0.13 14.2 T 8 -152.6604541 -0.219697E-07 0.559E-04 0.13 19.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198177 Eh change -0.8437253E-05 Eh gradient norm : 0.0006041 Eh/α predicted -0.3867851E-05 ( -54.16%) displ. norm : 0.1768520 α lambda -0.7082485E-05 maximum displ.: 0.0996946 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -152.6605352 -0.152661E+03 0.227E-02 0.13 0.0 T 2 -152.6605220 0.132319E-04 0.289E-02 0.13 1.0 T 3 -152.6600682 0.453784E-03 0.621E-02 0.11 1.0 T 4 -152.6604867 -0.418519E-03 0.216E-02 0.13 1.0 T 5 -152.6605361 -0.493882E-04 0.398E-03 0.13 2.7 T 6 -152.6605357 0.444161E-06 0.226E-03 0.13 4.7 T 7 -152.6605363 -0.604632E-06 0.465E-04 0.13 23.1 T 8 -152.6605363 0.435099E-08 0.331E-04 0.13 32.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198260 Eh change -0.8359328E-05 Eh gradient norm : 0.0005452 Eh/α predicted -0.3593297E-05 ( -57.01%) displ. norm : 0.1626579 α lambda -0.6483995E-05 maximum displ.: 0.0934989 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -152.6606535 -0.152661E+03 0.213E-02 0.13 0.0 T 2 -152.6605073 0.146175E-03 0.412E-02 0.12 1.0 T 3 -152.6596192 0.888189E-03 0.928E-02 0.15 1.0 T 4 -152.6606542 -0.103508E-02 0.946E-03 0.13 1.1 T 5 -152.6606421 0.121672E-04 0.110E-02 0.12 1.0 T 6 -152.6606546 -0.125137E-04 0.173E-03 0.13 6.2 T 7 -152.6606549 -0.311803E-06 0.883E-04 0.13 12.1 T 8 -152.6606549 -0.261603E-07 0.206E-04 0.13 51.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198339 Eh change -0.7828362E-05 Eh gradient norm : 0.0004700 Eh/α predicted -0.3284388E-05 ( -58.05%) displ. norm : 0.1593653 α lambda -0.6297513E-05 maximum displ.: 0.0931152 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -152.6606348 -0.152661E+03 0.192E-02 0.13 0.0 T 2 -152.6605687 0.661537E-04 0.289E-02 0.12 1.0 T 3 -152.6598571 0.711585E-03 0.804E-02 0.14 1.0 T 4 -152.6606303 -0.773197E-03 0.121E-02 0.12 1.0 T 5 -152.6606355 -0.520326E-05 0.285E-03 0.13 3.8 T 6 -152.6606353 0.208194E-06 0.156E-03 0.13 6.9 T 7 -152.6606355 -0.266456E-06 0.455E-04 0.13 23.6 T 8 -152.6606356 -0.225072E-08 0.356E-04 0.13 30.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198415 Eh change -0.7628063E-05 Eh gradient norm : 0.0004350 Eh/α predicted -0.3187139E-05 ( -58.22%) displ. norm : 0.1569244 α lambda -0.6345020E-05 maximum displ.: 0.0927126 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -152.6606005 -0.152661E+03 0.191E-02 0.13 0.0 T 2 -152.6605823 0.181833E-04 0.196E-02 0.13 1.0 T 3 -152.6595562 0.102604E-02 0.923E-02 0.11 1.0 T 4 -152.6605637 -0.100747E-02 0.203E-02 0.13 1.0 T 5 -152.6606009 -0.371908E-04 0.188E-03 0.13 5.7 T 6 -152.6606008 0.625452E-07 0.131E-03 0.13 8.2 T 7 -152.6606009 -0.106379E-06 0.373E-04 0.13 28.7 T 8 -152.6606009 -0.154324E-08 0.305E-04 0.13 35.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198495 Eh change -0.7966227E-05 Eh gradient norm : 0.0005766 Eh/α predicted -0.3208018E-05 ( -59.73%) displ. norm : 0.1842772 α lambda -0.7752045E-05 maximum displ.: 0.1088390 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -152.6605697 -0.152661E+03 0.214E-02 0.13 0.0 T 2 -152.6605654 0.434806E-05 0.157E-02 0.12 1.0 T 3 -152.6600127 0.552681E-03 0.684E-02 0.14 1.0 T 4 -152.6604191 -0.406445E-03 0.378E-02 0.12 1.0 T 5 -152.6605602 -0.141025E-03 0.945E-03 0.13 1.1 T 6 -152.6605700 -0.984956E-05 0.127E-03 0.13 8.4 T 7 -152.6605700 -0.335385E-08 0.113E-03 0.13 9.5 T 8 -152.6605702 -0.143544E-06 0.258E-04 0.13 41.6 T 9 -152.6605702 0.907505E-09 0.149E-04 0.13 71.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198594 Eh change -0.9912943E-05 Eh gradient norm : 0.0006842 Eh/α predicted -0.3935780E-05 ( -60.30%) displ. norm : 0.2349590 α lambda -0.9798404E-05 maximum displ.: 0.1388631 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -152.6603912 -0.152660E+03 0.282E-02 0.12 0.0 T 2 -152.6595522 0.839090E-03 0.852E-02 0.15 1.0 T 3 -152.6598624 -0.310252E-03 0.677E-02 0.11 1.0 T 4 -152.6603553 -0.492847E-03 0.254E-02 0.13 1.0 T 5 -152.6603959 -0.406211E-04 0.407E-03 0.13 2.6 T 6 -152.6603949 0.100084E-05 0.409E-03 0.13 2.6 T 7 -152.6603966 -0.172232E-05 0.140E-03 0.13 7.7 T 8 -152.6603968 -0.208297E-06 0.251E-04 0.13 42.7 T 9 -152.6603968 0.204407E-07 0.434E-04 0.13 24.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198717 Eh change -0.1234646E-04 Eh gradient norm : 0.0006431 Eh/α predicted -0.5024081E-05 ( -59.31%) displ. norm : 0.2804550 α lambda -0.1094710E-04 maximum displ.: 0.1656932 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -152.6602960 -0.152660E+03 0.332E-02 0.13 0.0 T 2 -152.6600497 0.246302E-03 0.499E-02 0.14 1.0 T 3 -152.6567672 0.328248E-02 0.169E-01 0.10 1.0 T 4 -152.6602143 -0.344704E-02 0.335E-02 0.13 1.0 T 5 -152.6602722 -0.578910E-04 0.150E-02 0.13 1.0 T 6 -152.6602916 -0.194756E-04 0.758E-03 0.13 1.4 T 7 -152.6602956 -0.395114E-05 0.470E-03 0.13 2.3 T 8 -152.6602982 -0.265451E-05 0.957E-04 0.13 11.2 T 9 -152.6602983 -0.491587E-07 0.455E-04 0.13 23.6 T 10 -152.6602983 -0.862764E-08 0.359E-04 0.13 29.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198850 Eh change -0.1324820E-04 Eh gradient norm : 0.0005853 Eh/α predicted -0.5666050E-05 ( -57.23%) displ. norm : 0.2905721 α lambda -0.9523344E-05 maximum displ.: 0.1729575 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.4351268 α energy gain -0.2430543E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9871270834056246E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010117 0.010167 0.010197 0.010377 0.010462 0.010581 0.010862 0.011167 0.011326 0.011566 Highest eigenvalues 2.140472 2.159857 2.170597 2.177389 2.186929 2.187405 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -152.6602063 -0.152660E+03 0.359E-02 0.12 0.0 T 2 -152.6585760 0.163035E-02 0.118E-01 0.16 1.0 T 3 -152.6595019 -0.925931E-03 0.792E-02 0.11 1.0 T 4 -152.6601541 -0.652203E-03 0.317E-02 0.13 1.0 T 5 -152.6602181 -0.639269E-04 0.561E-03 0.13 1.9 T 6 -152.6602105 0.751278E-05 0.795E-03 0.13 1.3 T 7 -152.6602180 -0.747801E-05 0.195E-03 0.13 5.5 T 8 -152.6602183 -0.268279E-06 0.953E-04 0.13 11.3 T 9 -152.6602183 -0.216788E-07 0.671E-04 0.13 16.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198957 Eh change -0.1075668E-04 Eh gradient norm : 0.0005883 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0168521 α lambda -0.3069476E-06 maximum displ.: 0.0080068 α in ANC's #6, #2, #29, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -152.6606649 -0.152661E+03 0.582E-03 0.13 0.0 T 2 -152.6601230 0.541891E-03 0.664E-02 0.11 1.0 T 3 -152.6606667 -0.543712E-03 0.363E-03 0.13 3.0 T 4 -152.6606667 0.120617E-07 0.299E-03 0.13 3.6 T 5 -152.6606664 0.309552E-06 0.241E-03 0.13 4.5 T 6 -152.6606670 -0.633501E-06 0.480E-04 0.13 22.3 T 7 -152.6606670 0.475336E-08 0.310E-04 0.13 34.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.037 sec * total energy : -150.8198986 Eh change -0.2895597E-05 Eh gradient norm : 0.0002784 Eh/α predicted -0.1263354E-05 ( -56.37%) displ. norm : 0.0530776 α lambda -0.4947834E-05 maximum displ.: 0.0264685 α in ANC's #6, #2, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0268699 Eh -16.8611 kcal/mol total RMSD : 1.1893620 a0 0.6294 Å total power (kW/mol): -1.0374544 (step) -6.3730 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.070 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.341 sec ( 3.078%) ANC generation ... 0 min, 0.030 sec ( 0.269%) coordinate transformation ... 0 min, 0.004 sec ( 0.040%) single point calculation ... 0 min, 10.617 sec ( 95.909%) optimization log ... 0 min, 0.030 sec ( 0.271%) hessian update ... 0 min, 0.005 sec ( 0.042%) rational function ... 0 min, 0.023 sec ( 0.203%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -2.97464930709141 2.02754922984518 5.51782614017382 Mo -4.54678810183643 2.78487309880871 6.39802962992496 N -5.45442721618284 1.80169159181310 7.79519844561574 C -4.89008895633738 1.71199844969845 9.12925491606001 C -3.36793752076521 1.70252992567228 9.00052087901126 N -2.96974885154809 2.78636079222378 8.11024041175667 C -1.68076398327834 2.54651512986563 7.47358897749629 C -1.85104915498165 1.57828675045180 6.30576443875381 C -3.00668080452338 4.07938186011298 8.78842356088664 C -3.44048035199299 5.15051148107039 7.79368093620187 N -4.56238675152488 4.64083945685316 7.03260973109373 H -0.92412231989958 1.57817616894295 5.70559138942687 H -2.00009446397523 0.54186540101428 6.67056595155684 H -1.32215234073600 3.49626691675305 7.06311929008469 H -0.93767924187969 2.16805791038185 8.19270440445576 H -3.72488092194208 6.06456273288185 8.34188048990946 H -2.60163157274316 5.41931933532868 7.12357681141664 H -3.75103130151645 4.03795774467279 9.58745981590524 H -2.03452164052534 4.32800947155663 9.23745038659791 H -5.20662040460416 0.79595457225778 9.64078257442526 H -5.23226259851222 2.56748528860429 9.73914842957363 H -3.09342711576609 0.74725700656706 8.54377682222219 H -2.87698512263306 1.78143873294489 9.98302467344371 C -1.43702444162818 -3.87481660154447 0.22764717938118 C -1.43877936308848 -2.74330502384629 1.21423930180187 O -0.40982563479577 -2.23896536714329 1.62026924569226 C -2.76630635955893 -2.25989754540610 1.69167646686761 C -3.97990603126819 -2.71255022736413 1.17336736544604 C -5.17151400251027 -2.23542845876420 1.68482782073687 C -5.15298681910222 -1.32459728406940 2.72485462921922 F -6.33184653254434 -0.88836525013775 3.20918986659461 C -3.95931731008388 -0.82626577139127 3.25201350194008 C -3.97843208758646 0.15728422196258 4.36183140873863 O -4.71454510623638 0.04386536583482 5.32049360667756 C -3.07146752492159 1.37473490600590 4.24503588438370 C -2.77463055152067 -1.31162876361747 2.71180051919179 C -2.64969576795013 9.03642033596737 -0.15430714952600 C -2.49736492555785 8.00703985115396 0.93126801420996 O -1.54153098756004 7.25459366715285 0.97291024618189 C -3.56980419941148 7.94413903981388 1.96080246206095 C -4.62830565664083 8.85903447786176 2.02323214612790 C -5.58754533430431 8.73561306418650 3.01144813118090 C -5.49924061087650 7.71628368094904 3.94066145580215 F -6.47451894235771 7.64465649255239 4.87384958788355 C -4.45586296811946 6.77933278681684 3.91965459093881 C -4.28962303366861 5.66969028645036 4.87150628679015 O -3.49317249125174 4.76463072841162 4.65771685042293 C -5.10354144586847 5.64585804588766 6.15978413575594 C -3.50905374226174 6.92491431493699 2.90237967096307 C -7.14193722743945 -5.38980105177128 3.62943310175294 C -6.34446790519572 -4.31325651198055 4.30940797786073 O -5.13735036488986 -4.23071635979036 4.18314650464397 C -7.09515543806413 -3.33434986089727 5.14237803415067 C -8.48631442762529 -3.22451745519812 5.12804096993020 C -9.11364076992841 -2.26542106088143 5.90051016996812 C -8.35484853409462 -1.40019772525318 6.66800732511505 F -9.00950880209267 -0.48924238918894 7.42066103885789 C -6.96446978325819 -1.47966552666832 6.71457652230485 C -6.08078027412660 -0.55424574994787 7.46996761056853 O -5.03449472924869 -0.93971538812692 7.94998318903262 C -6.54575189415232 0.89570387611033 7.56694286887284 C -6.36020786886999 -2.47141092331664 5.94996033675241 H -0.41177591978204 -4.17010460953859 0.01910087574401 H -1.98726298918772 -4.72051210314705 0.63225175967386 H -1.91323099018778 -3.55766011215204 -0.69731735206999 H -4.00634110072528 -3.43474936934873 0.37482641803064 H -6.12106394895874 -2.56837895070197 1.29694278337670 H -3.58162687111609 2.04936771643115 3.54321107830424 H -2.09141918577214 1.10625616834917 3.82449419183094 H -1.82242957849847 -0.98721615481966 3.10415847652342 H -2.62593359847146 10.03437766968322 0.27775848263058 H -3.59773797321705 8.90085670188848 -0.66882791076830 H -1.83201101584757 8.93470443293615 -0.86348701263581 H -4.70979302835059 9.66408195204802 1.31300453507635 H -6.41512623271577 9.42498613007865 3.07410596576368 H -5.12231988187506 6.64075765976462 6.62966469528555 H -6.12439912628050 5.35808366300488 5.88435230309743 H -2.69662690661687 6.21367320172949 2.85563221432468 H -7.73508389464017 -5.93381025234292 4.36007839383311 H -6.46565462017381 -6.07287699385494 3.12193266284008 H -7.81480106776932 -4.94467377588834 2.90031149896407 H -9.08769320434134 -3.87465903299498 4.51478154033222 H -10.18783726233638 -2.16725281479541 5.90957763360415 H -7.30115208936064 0.95211089346990 8.37023629154246 H -7.01120706082464 1.17836711352133 6.61902078578461 H -5.28353059845720 -2.55339158743072 5.96856465487670 N -5.77875192019866 2.83310955975121 5.19600805263173 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9545 N1-C8=1.4440 N1-C35=1.4337 Mo2-N1=1.9545 Mo2-N3=1.9346 Mo2-N6=2.3278 Mo2-N11=1.9615 Mo2-N87=1.7219 N3-Mo2=1.9346 N3-C4=1.4513 N3-C61=1.4366 C4-N3=1.4513 C4-C5=1.5276 C4-H20=1.0959 C4-H21=1.1049 C5-C4=1.5276 C5-N6=1.4580 C5-H22=1.0939 C5-H23=1.1012 N6-Mo2=2.3278 N6-C5=1.4580 N6-C7=1.4575 N6-C9=1.4605 C7-N6=1.4575 C7-C8=1.5265 C7-H14=1.0950 C7-H15=1.1012 C8-N1=1.4440 C8-C7=1.5265 C8-H12=1.1043 C8-H13=1.1088 C9-N6=1.4605 C9-C10=1.5248 C9-H18=1.0928 C9-H19=1.0993 C10-C9=1.5248 C10-N11=1.4483 C10-H16=1.1031 C10-H17=1.1068 N11-Mo2=1.9615 N11-C10=1.4483 N11-C48=1.4369 H12-C8=1.1043 H13-C8=1.1088 H14-C7=1.0950 H15-C7=1.1012 H16-C10=1.1031 H17-C10=1.1068 H18-C9=1.0928 H19-C9=1.0993 H20-C4=1.0959 H21-C4=1.1049 H22-C5=1.0939 H23-C5=1.1012 C24-C25=1.5012 C24-H63=1.0871 C24-H64=1.0870 C24-H65=1.0876 C25-C24=1.5012 C25-O26=1.2157 C25-C27=1.4913 O26-C25=1.2157 C27-C25=1.4913 C27-C28=1.3951 C27-C36=1.3928 C28-C27=1.3951 C28-C29=1.3817 C28-H66=1.0770 C29-C28=1.3817 C29-C30=1.3826 C29-H67=1.0784 C30-C29=1.3826 C30-F31=1.3471 C30-C32=1.3968 F31-C30=1.3471 C32-C30=1.3968 C32-C33=1.4830 C32-C36=1.3896 C33-C32=1.4830 C33-O34=1.2140 C33-C35=1.5226 O34-C33=1.2140 C35-N1=1.4337 C35-C33=1.5226 C35-H68=1.0991 C35-H69=1.0997 C36-C27=1.3928 C36-C32=1.3896 C36-H70=1.0798 C37-C38=1.5038 C37-H71=1.0877 C37-H72=1.0871 C37-H73=1.0871 C38-C37=1.5038 C38-O39=1.2172 C38-C40=1.4880 O39-C38=1.2172 C40-C38=1.4880 C40-C41=1.4005 C40-C49=1.3889 C41-C40=1.4005 C41-C42=1.3827 C41-H74=1.0766 C42-C41=1.3827 C42-C43=1.3821 C42-H75=1.0789 C43-C42=1.3821 C43-F44=1.3517 C43-C45=1.4025 F44-C43=1.3517 C45-C43=1.4025 C45-C46=1.4714 C45-C49=1.3973 C46-C45=1.4714 C46-O47=1.2244 C46-C48=1.5240 O47-C46=1.2244 C48-N11=1.4369 C48-C46=1.5240 C48-H76=1.1004 C48-H77=1.0958 C49-C40=1.3889 C49-C45=1.3973 C49-H78=1.0808 C50-C51=1.5024 C50-H79=1.0870 C50-H80=1.0870 C50-H81=1.0874 C51-C50=1.5024 C51-O52=1.2165 C51-C53=1.4885 O52-C51=1.2165 C53-C51=1.4885 C53-C54=1.3956 C53-C62=1.3918 C54-C53=1.3956 C54-C55=1.3821 C54-H82=1.0772 C55-C54=1.3821 C55-C56=1.3833 C55-H83=1.0787 C56-C55=1.3833 C56-F57=1.3509 C56-C58=1.3934 F57-C56=1.3509 C58-C56=1.3934 C58-C59=1.4859 C58-C62=1.3904 C59-C58=1.4859 C59-O60=1.2140 C59-C61=1.5258 O60-C59=1.2140 C61-N3=1.4366 C61-C59=1.5258 C61-H84=1.1041 C61-H85=1.0932 C62-C53=1.3918 C62-C58=1.3904 C62-H86=1.0800 H63-C24=1.0871 H64-C24=1.0870 H65-C24=1.0876 H66-C28=1.0770 H67-C29=1.0784 H68-C35=1.0991 H69-C35=1.0997 H70-C36=1.0798 H71-C37=1.0877 H72-C37=1.0871 H73-C37=1.0871 H74-C41=1.0766 H75-C42=1.0789 H76-C48=1.1004 H77-C48=1.0958 H78-C49=1.0808 H79-C50=1.0870 H80-C50=1.0870 H81-C50=1.0874 H82-C54=1.0772 H83-C55=1.0787 H84-C61=1.1041 H85-C61=1.0932 H86-C62=1.0800 N87-Mo2=1.7219 C H Rav=1.0915 sigma=0.0097 Rmin=1.0766 Rmax=1.1088 36 C C Rav=1.4423 sigma=0.0583 Rmin=1.3817 Rmax=1.5276 33 N C Rav=1.4474 sigma=0.0096 Rmin=1.4337 Rmax=1.4605 9 O C Rav=1.2170 sigma=0.0035 Rmin=1.2140 Rmax=1.2244 6 F C Rav=1.3499 sigma=0.0020 Rmin=1.3471 Rmax=1.3517 3 Mo N Rav=1.9800 sigma=0.1953 Rmin=1.7219 Rmax=2.3278 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.05 C35-N1-Mo2=121.46 C35-N1-C8=113.28 N3-Mo2-N1=120.38 N6-Mo2-N1= 77.68 N6-Mo2-N3= 77.70 N11-Mo2-N1=121.25 N11-Mo2-N3=104.09 N11-Mo2-N6= 76.52 N87-Mo2-N1=105.78 N87-Mo2-N3=100.53 N87-Mo2-N6=176.53 N87-Mo2-N11=101.17 C4-N3-Mo2=120.85 C61-N3-Mo2=124.20 C61-N3-C4=113.73 C5-C4-N3=108.08 H20-C4-N3=111.62 H20-C4-C5=108.78 H21-C4-N3=109.82 H21-C4-C5=111.09 H21-C4-H20=107.46 N6-C5-C4=108.60 H22-C5-C4=106.90 H22-C5-N6=109.01 H23-C5-C4=111.63 H23-C5-N6=111.70 H23-C5-H22=108.86 C5-N6-Mo2=105.29 C7-N6-Mo2=106.13 C7-N6-C5=112.70 C9-N6-Mo2=108.96 C9-N6-C5=111.57 C9-N6-C7=111.77 C8-C7-N6=109.87 H14-C7-N6=108.10 H14-C7-C8=107.45 H15-C7-N6=111.60 H15-C7-C8=110.91 H15-C7-H14=108.78 C7-C8-N1=107.87 H12-C8-N1=110.89 H12-C8-C7=108.80 H13-C8-N1=111.45 H13-C8-C7=110.86 H13-C8-H12=106.95 C10-C9-N6=109.04 H18-C9-N6=108.86 H18-C9-C10=108.05 H19-C9-N6=111.56 H19-C9-C10=111.05 H19-C9-H18=108.20 N11-C10-C9=108.42 H16-C10-C9=109.34 H16-C10-N11=110.67 H17-C10-C9=110.49 H17-C10-N11=110.76 H17-C10-H16=107.16 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=306.13 N3-Mo2-N1-C35= 98.92 N6-Mo2-N1-C8= 13.75 N6-Mo2-N1-C35=166.53 N11-Mo2-N1-C8= 79.43 N11-Mo2-N1-C35=232.22 N87-Mo2-N1-C8=193.44 N87-Mo2-N1-C35=346.23 C4-N3-Mo2-N1= 75.77 C4-N3-Mo2-N6= 8.16 C4-N3-Mo2-N11=295.67 C4-N3-Mo2-N87=191.21 C61-N3-Mo2-N1=269.13 C61-N3-Mo2-N6=201.53 C61-N3-Mo2-N11=129.03 C61-N3-Mo2-N87= 24.57 C5-C4-N3-Mo2=326.99 C5-C4-N3-C61=134.94 H20-C4-N3-Mo2=207.41 H20-C4-N3-C61= 15.36 H21-C4-N3-Mo2= 88.34 H21-C4-N3-C61=256.28 N6-C5-C4-N3= 48.24 N6-C5-C4-H20=169.60 N6-C5-C4-H21=287.69 H22-C5-C4-N3=290.77 H22-C5-C4-H20= 52.12 H22-C5-C4-H21=170.22 H23-C5-C4-N3=171.83 H23-C5-C4-H20=293.18 H23-C5-C4-H21= 51.28 C5-N6-Mo2-N1=253.80 C5-N6-Mo2-N3= 19.07 C5-N6-Mo2-N11=127.05 C5-N6-Mo2-N87= 78.67 C7-N6-Mo2-N1= 13.50 C7-N6-Mo2-N3=138.77 C7-N6-Mo2-N11=246.75 C7-N6-Mo2-N87=198.37 C9-N6-Mo2-N1=134.00 C9-N6-Mo2-N3=259.28 C9-N6-Mo2-N11= 7.25 C9-N6-Mo2-N87=318.88 Mo2-N6-C5-C4=319.69 Mo2-N6-C5-H22= 75.81 Mo2-N6-C5-H23=196.15 C7-N6-C5-C4=204.45 C7-N6-C5-H22=320.57 C7-N6-C5-H23= 80.91 C9-N6-C5-C4= 77.74 C9-N6-C5-H22=193.87 C9-N6-C5-H23=314.20 C8-C7-N6-Mo2=324.24 C8-C7-N6-C5= 78.97 C8-C7-N6-C9=205.57 H14-C7-N6-Mo2= 81.21 H14-C7-N6-C5=195.94 H14-C7-N6-C9=322.54 H15-C7-N6-Mo2=200.78 H15-C7-N6-C5=315.52 H15-C7-N6-C9= 82.12 C7-C8-N1-Mo2=322.57 C7-C8-N1-C35=167.70 H12-C8-N1-Mo2=203.53 H12-C8-N1-C35= 48.66 H13-C8-N1-Mo2= 84.50 H13-C8-N1-C35=289.63 N1-C8-C7-N6= 47.45 N1-C8-C7-H14=290.07 N1-C8-C7-H15=171.30 H12-C8-C7-N6=167.82 H12-C8-C7-H14= 50.44 H12-C8-C7-H15=291.67 H13-C8-C7-N6=285.16 H13-C8-C7-H14=167.78 H13-C8-C7-H15= 49.01 C10-C9-N6-Mo2=330.51 C10-C9-N6-C5=214.68 C10-C9-N6-C7= 87.47 H18-C9-N6-Mo2= 88.16 H18-C9-N6-C5=332.34 H18-C9-N6-C7=205.13 H19-C9-N6-Mo2=207.49 H19-C9-N6-C5= 91.66 H19-C9-N6-C7=324.45 N11-C10-C9-N6= 44.56 N11-C10-C9-H18=286.40 N11-C10-C9-H19=167.89 H16-C10-C9-N6=165.31 H16-C10-C9-H18= 47.14 H16-C10-C9-H19=288.63 H17-C10-C9-N6=283.02 H17-C10-C9-H18=164.85 H17-C10-C9-H19= 46.34 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 246 : : # atomic orbitals 245 : : # shells 139 : : # electrons 268 : : 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 -152.6606670 -0.152661E+03 0.816E-05 0.13 0.0 T 2 -152.6606670 0.693832E-07 0.761E-04 0.13 14.1 T 3 -152.6606670 -0.669201E-07 0.161E-04 0.13 66.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8392052 -22.8359 ... ... ... ... 128 2.0000 -0.4026310 -10.9561 129 2.0000 -0.3693596 -10.0508 130 2.0000 -0.3604741 -9.8090 131 2.0000 -0.3472443 -9.4490 132 2.0000 -0.3426069 -9.3228 133 2.0000 -0.3382098 -9.2032 134 1.8301 -0.3067228 -8.3464 (HOMO) 135 0.1511 -0.3020857 -8.2202 (LUMO) 136 0.0125 -0.2996513 -8.1539 137 0.0063 -0.2989890 -8.1359 138 -0.2883034 -7.8451 139 -0.2874270 -7.8213 ... ... ... 245 1.3483804 36.6913 ------------------------------------------------------------- HL-Gap 0.0046371 Eh 0.1262 eV Fermi-level -0.3044648 Eh -8.2849 eV SCC (total) 0 d, 0 h, 0 min, 0.085 sec SCC setup ... 0 min, 0.002 sec ( 2.372%) Dispersion ... 0 min, 0.002 sec ( 2.164%) classical contributions ... 0 min, 0.000 sec ( 0.205%) integral evaluation ... 0 min, 0.010 sec ( 11.639%) iterations ... 0 min, 0.033 sec ( 38.310%) molecular gradient ... 0 min, 0.037 sec ( 43.752%) printout ... 0 min, 0.001 sec ( 1.491%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -150.819898635638 Eh :: :: total w/o Gsasa/hb -150.779174198340 Eh :: :: gradient norm 0.000276529594 Eh/a0 :: :: HOMO-LUMO gap 0.126181975183 eV :: ::.................................................:: :: SCC energy -152.660667029953 Eh :: :: -> isotropic ES 0.312908390092 Eh :: :: -> anisotropic ES 0.000015385534 Eh :: :: -> anisotropic XC 0.052985716469 Eh :: :: -> dispersion -0.122077227809 Eh :: :: -> Gsolv -0.077455748135 Eh :: :: -> Gelec -0.036731310838 Eh :: :: -> Gsasa -0.045248317169 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.837910358489 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000042 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00028 estimated CPU time 45.08 min estimated wall time 3.76 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.16 6.87 8.26 12.55 15.98 22.14 eigval : 23.59 25.67 29.04 30.50 37.09 48.18 eigval : 54.41 57.99 65.83 75.57 77.86 88.43 eigval : 90.21 95.29 99.77 107.35 109.30 123.06 eigval : 131.39 134.73 144.58 157.75 162.86 179.17 eigval : 180.50 186.64 194.14 195.79 202.26 204.45 eigval : 210.95 214.44 228.05 230.41 240.03 249.90 eigval : 258.74 267.66 282.69 285.50 290.76 301.87 eigval : 309.10 315.58 320.76 321.32 326.08 332.45 eigval : 335.41 344.75 345.44 362.49 378.25 380.80 eigval : 398.25 399.27 403.33 419.37 430.09 432.73 eigval : 448.88 454.38 458.99 462.92 467.54 469.97 eigval : 490.67 512.20 517.76 521.07 523.93 525.64 eigval : 534.94 547.12 557.28 559.95 563.19 566.32 eigval : 578.43 593.21 610.91 614.17 619.02 644.73 eigval : 646.56 650.48 670.27 681.79 682.33 702.89 eigval : 710.43 722.54 784.10 791.60 797.09 798.67 eigval : 823.14 827.98 828.63 859.87 864.61 866.16 eigval : 868.43 872.49 888.72 891.40 897.13 901.07 eigval : 906.71 909.29 910.77 916.03 918.36 950.03 eigval : 971.96 972.68 976.77 984.04 985.62 986.24 eigval : 986.86 988.69 991.29 1005.71 1009.26 1024.42 eigval : 1038.24 1052.22 1058.64 1070.29 1078.12 1083.75 eigval : 1087.60 1092.55 1095.68 1099.84 1113.14 1117.42 eigval : 1118.76 1127.00 1136.95 1144.02 1149.95 1164.47 eigval : 1173.97 1176.74 1181.17 1188.24 1191.49 1194.34 eigval : 1196.75 1197.90 1199.40 1203.19 1218.29 1223.62 eigval : 1224.01 1224.26 1229.95 1240.09 1248.67 1250.96 eigval : 1254.43 1258.96 1259.74 1263.59 1271.84 1275.87 eigval : 1321.52 1326.22 1329.08 1331.12 1332.18 1334.17 eigval : 1335.45 1347.46 1353.44 1353.75 1354.38 1356.78 eigval : 1379.71 1383.75 1389.41 1392.86 1395.44 1399.19 eigval : 1440.60 1442.26 1442.84 1446.05 1447.12 1450.57 eigval : 1451.18 1452.21 1454.21 1458.55 1458.80 1459.98 eigval : 1484.22 1488.57 1494.50 1515.37 1530.10 1545.66 eigval : 1557.02 1565.19 1567.35 1609.68 1664.37 1665.77 eigval : 1680.75 1684.43 1691.52 2747.20 2773.09 2794.77 eigval : 2813.26 2829.34 2841.02 2854.67 2860.20 2860.55 eigval : 2864.15 2882.93 2884.73 2918.20 2932.77 2948.78 eigval : 2954.23 2963.86 2971.17 3027.25 3029.35 3029.84 eigval : 3035.27 3037.07 3037.83 3054.31 3054.98 3056.66 eigval : 3090.04 3093.42 3098.56 3104.99 3106.91 3108.56 eigval : 3121.15 3124.31 3127.02 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8392052 -22.8359 ... ... ... ... 122 2.0000 -0.4175894 -11.3632 123 2.0000 -0.4158433 -11.3157 124 2.0000 -0.4130842 -11.2406 125 2.0000 -0.4067715 -11.0688 126 2.0000 -0.4063916 -11.0585 127 2.0000 -0.4044310 -11.0051 128 2.0000 -0.4026311 -10.9561 129 2.0000 -0.3693597 -10.0508 130 2.0000 -0.3604742 -9.8090 131 2.0000 -0.3472444 -9.4490 132 2.0000 -0.3426073 -9.3228 133 2.0000 -0.3382102 -9.2032 134 1.8301 -0.3067232 -8.3464 (HOMO) 135 0.1511 -0.3020861 -8.2202 (LUMO) 136 0.0125 -0.2996511 -8.1539 137 0.0063 -0.2989888 -8.1359 138 -0.2883033 -7.8451 139 -0.2874272 -7.8213 140 -0.2847270 -7.7478 141 -0.2412434 -6.5646 142 -0.2387368 -6.4964 143 -0.2353809 -6.4050 144 -0.2311851 -6.2909 145 -0.2234290 -6.0798 ... ... ... 245 1.3483801 36.6913 ------------------------------------------------------------- HL-Gap 0.0046371 Eh 0.1262 eV Fermi-level -0.3044652 Eh -8.2849 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.280 27.224 7.749 2 42 Mo 4.989 0.670 353.507 38.671 3 7 N 2.677 -0.253 26.579 7.657 4 6 C 3.851 0.022 20.173 6.388 5 6 C 3.809 0.001 20.552 6.453 6 7 N 3.475 -0.126 23.722 7.234 7 6 C 3.804 0.005 20.499 6.446 8 6 C 3.851 0.034 19.975 6.357 9 6 C 3.789 -0.002 20.634 6.469 10 6 C 3.853 0.025 20.111 6.378 11 7 N 2.679 -0.272 27.036 7.722 12 1 H 0.923 0.032 2.558 2.501 13 1 H 0.922 0.021 2.711 2.575 14 1 H 0.924 0.063 2.161 2.299 15 1 H 0.923 0.041 2.438 2.442 16 1 H 0.923 0.038 2.474 2.460 17 1 H 0.922 0.030 2.582 2.513 18 1 H 0.924 0.064 2.153 2.294 19 1 H 0.923 0.046 2.368 2.406 20 1 H 0.924 0.050 2.315 2.379 21 1 H 0.922 0.036 2.500 2.473 22 1 H 0.924 0.071 2.077 2.254 23 1 H 0.923 0.039 2.456 2.451 24 6 C 3.754 -0.148 23.420 6.901 25 6 C 2.818 0.242 22.954 7.850 26 8 O 0.857 -0.400 21.679 6.243 27 6 C 2.967 -0.009 28.241 8.717 28 6 C 2.923 -0.019 28.480 8.752 29 6 C 2.915 -0.040 29.000 8.831 30 6 C 2.789 0.185 24.041 8.032 31 9 F 0.787 -0.225 11.495 4.005 32 6 C 2.963 -0.025 28.626 8.776 33 6 C 2.822 0.234 23.096 7.875 34 8 O 0.878 -0.332 20.366 6.051 35 6 C 3.845 0.002 20.514 6.443 36 6 C 2.934 -0.016 28.416 8.742 37 6 C 3.754 -0.146 23.376 6.894 38 6 C 2.818 0.238 23.032 7.863 39 8 O 0.857 -0.407 21.828 6.264 40 6 C 2.965 -0.015 28.374 8.737 41 6 C 2.922 -0.027 28.683 8.783 42 6 C 2.914 -0.043 29.071 8.841 43 6 C 2.785 0.168 24.362 8.085 44 9 F 0.787 -0.231 11.565 4.017 45 6 C 2.961 -0.031 28.768 8.797 46 6 C 2.829 0.221 23.350 7.918 47 8 O 0.915 -0.347 20.616 6.089 48 6 C 3.881 -0.001 20.548 6.445 49 6 C 2.937 -0.008 28.214 8.711 50 6 C 3.754 -0.149 23.431 6.902 51 6 C 2.819 0.242 22.964 7.852 52 8 O 0.857 -0.407 21.827 6.264 53 6 C 2.967 -0.013 28.329 8.730 54 6 C 2.924 -0.021 28.541 8.761 55 6 C 2.915 -0.042 29.051 8.838 56 6 C 2.787 0.174 24.259 8.068 57 9 F 0.787 -0.229 11.540 4.013 58 6 C 2.964 -0.025 28.621 8.775 59 6 C 2.819 0.248 22.849 7.832 60 8 O 0.857 -0.381 21.313 6.190 61 6 C 3.828 -0.003 20.604 6.459 62 6 C 2.939 0.001 28.005 8.679 63 1 H 0.925 0.076 2.021 2.223 64 1 H 0.925 0.088 1.898 2.155 65 1 H 0.925 0.091 1.872 2.140 66 1 H 0.926 0.094 1.837 2.119 67 1 H 0.926 0.086 1.919 2.166 68 1 H 0.923 0.094 1.838 2.120 69 1 H 0.923 0.057 2.232 2.336 70 1 H 0.926 0.075 2.032 2.229 71 1 H 0.925 0.086 1.917 2.165 72 1 H 0.925 0.084 1.943 2.180 73 1 H 0.925 0.072 2.062 2.245 74 1 H 0.926 0.087 1.913 2.163 75 1 H 0.926 0.084 1.940 2.178 76 1 H 0.923 0.059 2.211 2.326 77 1 H 0.924 0.100 1.788 2.091 78 1 H 0.926 0.083 1.952 2.185 79 1 H 0.925 0.087 1.909 2.161 80 1 H 0.925 0.078 2.004 2.214 81 1 H 0.925 0.091 1.866 2.136 82 1 H 0.926 0.092 1.859 2.132 83 1 H 0.926 0.088 1.898 2.154 84 1 H 0.923 0.070 2.085 2.258 85 1 H 0.924 0.099 1.793 2.094 86 1 H 0.926 0.075 2.035 2.231 87 7 N 0.857 -0.566 35.822 8.691 Mol. C6AA /au·bohr⁶ : 97840.713155 Mol. C8AA /au·bohr⁸ : 2649468.006529 Mol. α(0) /au : 489.690133 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 3.260 -- 35 C 1.024 8 C 1.005 2 Mo 0.985 2 42 Mo 7.051 -- 87 N 2.579 3 N 1.086 11 N 1.044 1 N 0.985 6 N 0.278 47 O 0.172 34 O 0.129 3 7 N 3.330 -- 2 Mo 1.086 61 C 1.018 4 C 0.999 4 6 C 3.989 -- 3 N 0.999 5 C 0.989 20 H 0.964 21 H 0.943 5 6 C 3.976 -- 4 C 0.989 6 N 0.983 23 H 0.966 22 H 0.952 6 7 N 3.375 -- 7 C 0.986 5 C 0.983 9 C 0.982 2 Mo 0.278 7 6 C 3.980 -- 8 C 0.992 6 N 0.986 15 H 0.966 14 H 0.958 8 6 C 3.993 -- 1 N 1.005 7 C 0.992 12 H 0.958 13 H 0.943 9 6 C 3.978 -- 10 C 0.993 6 N 0.982 19 H 0.967 18 H 0.958 10 6 C 3.990 -- 11 N 1.003 9 C 0.993 16 H 0.959 17 H 0.944 11 7 N 3.285 -- 2 Mo 1.044 48 C 1.019 10 C 1.003 12 1 H 0.998 -- 8 C 0.958 13 1 H 0.999 -- 8 C 0.943 14 1 H 0.996 -- 7 C 0.958 15 1 H 0.997 -- 7 C 0.966 16 1 H 0.998 -- 10 C 0.959 17 1 H 0.998 -- 10 C 0.944 18 1 H 0.995 -- 9 C 0.958 19 1 H 0.997 -- 9 C 0.967 20 1 H 0.997 -- 4 C 0.964 21 1 H 0.998 -- 4 C 0.943 22 1 H 0.995 -- 5 C 0.952 23 1 H 0.997 -- 5 C 0.966 24 6 C 3.990 -- 25 C 1.017 63 H 0.981 64 H 0.956 65 H 0.950 25 6 C 3.911 -- 26 O 1.800 27 C 1.018 24 C 1.017 26 8 O 2.033 -- 25 C 1.800 27 6 C 3.984 -- 36 C 1.395 28 C 1.374 25 C 1.018 28 6 C 3.969 -- 29 C 1.450 27 C 1.374 66 H 0.960 29 6 C 3.983 -- 28 C 1.450 30 C 1.397 67 H 0.962 30 6 C 3.875 -- 29 C 1.397 32 C 1.330 31 F 0.963 31 9 F 1.096 -- 30 C 0.963 32 6 C 3.983 -- 36 C 1.399 30 C 1.330 33 C 1.012 33 6 C 3.905 -- 34 O 1.786 32 C 1.012 35 C 0.956 34 8 O 2.176 -- 33 C 1.786 2 Mo 0.129 35 6 C 3.992 -- 1 N 1.024 33 C 0.956 69 H 0.940 68 H 0.904 36 6 C 3.980 -- 32 C 1.399 27 C 1.395 70 H 0.959 37 6 C 3.991 -- 38 C 1.014 73 H 0.982 72 H 0.958 71 H 0.953 38 6 C 3.901 -- 39 O 1.789 40 C 1.025 37 C 1.014 39 8 O 2.016 -- 38 C 1.789 40 6 C 3.974 -- 49 C 1.414 41 C 1.348 38 C 1.025 41 6 C 3.917 -- 42 C 1.445 40 C 1.348 74 H 0.961 42 6 C 3.984 -- 41 C 1.445 43 C 1.409 75 H 0.962 43 6 C 3.832 -- 42 C 1.409 45 C 1.307 44 F 0.954 44 9 F 1.082 -- 43 C 0.954 45 6 C 3.962 -- 49 C 1.372 43 C 1.307 46 C 1.055 46 6 C 3.869 -- 47 O 1.713 45 C 1.055 48 C 0.957 47 8 O 2.142 -- 46 C 1.713 2 Mo 0.172 48 6 C 3.988 -- 11 N 1.019 46 C 0.957 76 H 0.944 77 H 0.907 49 6 C 3.973 -- 40 C 1.414 45 C 1.372 78 H 0.959 50 6 C 3.990 -- 51 C 1.016 80 H 0.981 79 H 0.958 81 H 0.949 51 6 C 3.910 -- 52 O 1.795 53 C 1.022 50 C 1.016 52 8 O 2.029 -- 51 C 1.795 53 6 C 3.985 -- 62 C 1.393 54 C 1.374 51 C 1.022 54 6 C 3.976 -- 55 C 1.450 53 C 1.374 82 H 0.960 55 6 C 3.984 -- 54 C 1.450 56 C 1.399 83 H 0.962 56 6 C 3.877 -- 55 C 1.399 58 C 1.342 57 F 0.956 57 9 F 1.088 -- 56 C 0.956 58 6 C 3.984 -- 62 C 1.394 56 C 1.342 59 C 1.010 59 6 C 3.909 -- 60 O 1.801 58 C 1.010 61 C 0.961 60 8 O 2.057 -- 59 C 1.801 61 6 C 3.988 -- 3 N 1.018 59 C 0.961 84 H 0.923 85 H 0.919 62 6 C 3.979 -- 58 C 1.394 53 C 1.393 86 H 0.961 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.992 -- 24 C 0.956 65 1 H 0.991 -- 24 C 0.950 66 1 H 0.991 -- 28 C 0.960 67 1 H 0.992 -- 29 C 0.962 68 1 H 0.990 -- 35 C 0.904 69 1 H 0.996 -- 35 C 0.940 70 1 H 0.994 -- 36 C 0.959 71 1 H 0.992 -- 37 C 0.953 72 1 H 0.992 -- 37 C 0.958 73 1 H 0.994 -- 37 C 0.982 74 1 H 0.992 -- 41 C 0.961 75 1 H 0.992 -- 42 C 0.962 76 1 H 0.995 -- 48 C 0.944 77 1 H 0.986 -- 48 C 0.907 78 1 H 0.993 -- 49 C 0.959 79 1 H 0.992 -- 50 C 0.958 80 1 H 0.994 -- 50 C 0.981 81 1 H 0.991 -- 50 C 0.949 82 1 H 0.991 -- 54 C 0.960 83 1 H 0.991 -- 55 C 0.962 84 1 H 0.993 -- 61 C 0.923 85 1 H 0.989 -- 61 C 0.919 86 1 H 0.994 -- 62 C 0.961 87 7 N 2.859 -- 2 Mo 2.579 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.271 -0.371 -1.209 full: -0.702 -0.213 -0.229 1.954 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -21.779 30.697 52.484 26.372 13.004 -30.705 q+dip: -40.766 33.876 44.395 29.875 23.745 -3.629 full: -44.359 35.452 45.501 30.907 20.779 -1.142 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 787.6573030 center of mass at/Å : -4.6062006 1.7160903 4.9111284 moments of inertia/u·Å² : 0.7383192E+04 0.1436179E+05 0.1740913E+05 rotational constants/cm⁻¹ : 0.2283245E-02 0.1173784E-02 0.9683216E-03 * 76 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9544612 2 42 Mo 3 7 N 1.9345635 3 7 N 4 6 C 1.4512855 4 6 C 5 6 C 1.5276150 5 6 C 6 7 N 1.4580272 6 7 N 7 6 C 1.4575093 1 7 N 8 6 C 1.4440087 7 6 C 8 6 C 1.5265248 6 7 N 9 6 C 1.4605479 9 6 C 10 6 C 1.5247997 2 42 Mo 11 7 N 1.9615165 (max) 10 6 C 11 7 N 1.4483333 8 6 C 12 1 H 1.1042650 8 6 C 13 1 H 1.1088120 7 6 C 14 1 H 1.0950417 7 6 C 15 1 H 1.1011503 10 6 C 16 1 H 1.1031303 10 6 C 17 1 H 1.1067812 9 6 C 18 1 H 1.0928096 9 6 C 19 1 H 1.0993336 4 6 C 20 1 H 1.0958966 4 6 C 21 1 H 1.1049484 5 6 C 22 1 H 1.0938545 5 6 C 23 1 H 1.1011697 25 6 C 26 8 O 1.2157158 27 6 C 28 6 C 1.3951212 28 6 C 29 6 C 1.3817261 29 6 C 30 6 C 1.3826109 30 6 C 32 6 C 1.3968099 33 6 C 34 8 O 1.2139850 1 7 N 35 6 C 1.4337140 27 6 C 36 6 C 1.3928160 32 6 C 36 6 C 1.3895648 38 6 C 39 8 O 1.2171804 40 6 C 41 6 C 1.4004845 41 6 C 42 6 C 1.3827309 42 6 C 43 6 C 1.3821244 43 6 C 45 6 C 1.4024819 46 6 C 47 8 O 1.2244070 11 7 N 48 6 C 1.4369188 40 6 C 49 6 C 1.3889124 45 6 C 49 6 C 1.3973154 51 6 C 52 8 O 1.2165064 53 6 C 54 6 C 1.3955617 54 6 C 55 6 C 1.3820685 55 6 C 56 6 C 1.3832676 56 6 C 58 6 C 1.3934264 59 6 C 60 8 O 1.2139668 3 7 N 61 6 C 1.4366295 53 6 C 62 6 C 1.3917619 58 6 C 62 6 C 1.3904423 24 6 C 63 1 H 1.0871161 24 6 C 64 1 H 1.0870457 24 6 C 65 1 H 1.0876215 28 6 C 66 1 H 1.0770043 29 6 C 67 1 H 1.0784044 35 6 C 68 1 H 1.0990679 35 6 C 69 1 H 1.0997414 36 6 C 70 1 H 1.0797570 37 6 C 71 1 H 1.0877336 37 6 C 72 1 H 1.0871492 37 6 C 73 1 H 1.0871480 41 6 C 74 1 H 1.0766453 (min) 42 6 C 75 1 H 1.0789122 48 6 C 76 1 H 1.1004389 48 6 C 77 1 H 1.0958227 49 6 C 78 1 H 1.0807807 50 6 C 79 1 H 1.0870197 50 6 C 80 1 H 1.0869719 50 6 C 81 1 H 1.0874293 54 6 C 82 1 H 1.0772316 55 6 C 83 1 H 1.0787111 61 6 C 84 1 H 1.1041249 61 6 C 85 1 H 1.0932079 62 6 C 86 1 H 1.0799542 2 42 Mo 87 7 N 1.7218937 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0914509 1.1088120 1.0766453 6 C 6 C 21 1.4099127 1.5276150 1.3817261 6 C 7 N 9 1.4474416 1.4605479 1.4337140 6 C 8 O 6 1.2169602 1.2244070 1.2139668 7 N 42 Mo 4 1.8931088 1.9615165 1.7218937 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 3.16 6.87 8.26 12.55 15.98 22.14 eigval : 23.59 25.67 29.04 30.50 37.09 48.18 eigval : 54.41 57.99 65.83 75.57 77.86 88.43 eigval : 90.21 95.29 99.77 107.35 109.30 123.06 eigval : 131.39 134.73 144.58 157.75 162.86 179.17 eigval : 180.50 186.64 194.14 195.79 202.26 204.45 eigval : 210.95 214.44 228.05 230.41 240.03 249.90 eigval : 258.74 267.66 282.69 285.50 290.76 301.87 eigval : 309.10 315.58 320.76 321.32 326.08 332.45 eigval : 335.41 344.75 345.44 362.49 378.25 380.80 eigval : 398.25 399.27 403.33 419.37 430.09 432.73 eigval : 448.88 454.38 458.99 462.92 467.54 469.97 eigval : 490.67 512.20 517.76 521.07 523.93 525.64 eigval : 534.94 547.12 557.28 559.95 563.19 566.32 eigval : 578.43 593.21 610.91 614.17 619.02 644.73 eigval : 646.56 650.48 670.27 681.79 682.33 702.89 eigval : 710.43 722.54 784.10 791.60 797.09 798.67 eigval : 823.14 827.98 828.63 859.87 864.61 866.16 eigval : 868.43 872.49 888.72 891.40 897.13 901.07 eigval : 906.71 909.29 910.77 916.03 918.36 950.03 eigval : 971.96 972.68 976.77 984.04 985.62 986.24 eigval : 986.86 988.69 991.29 1005.71 1009.26 1024.42 eigval : 1038.24 1052.22 1058.64 1070.29 1078.12 1083.75 eigval : 1087.60 1092.55 1095.68 1099.84 1113.14 1117.42 eigval : 1118.76 1127.00 1136.95 1144.02 1149.95 1164.47 eigval : 1173.97 1176.74 1181.17 1188.24 1191.49 1194.34 eigval : 1196.75 1197.90 1199.40 1203.19 1218.29 1223.62 eigval : 1224.01 1224.26 1229.95 1240.09 1248.67 1250.96 eigval : 1254.43 1258.96 1259.74 1263.59 1271.84 1275.87 eigval : 1321.52 1326.22 1329.08 1331.12 1332.18 1334.17 eigval : 1335.45 1347.46 1353.44 1353.75 1354.38 1356.78 eigval : 1379.71 1383.75 1389.41 1392.86 1395.44 1399.19 eigval : 1440.60 1442.26 1442.84 1446.05 1447.12 1450.57 eigval : 1451.18 1452.21 1454.21 1458.55 1458.80 1459.98 eigval : 1484.22 1488.57 1494.50 1515.37 1530.10 1545.66 eigval : 1557.02 1565.19 1567.35 1609.68 1664.37 1665.77 eigval : 1680.75 1684.43 1691.52 2747.20 2773.09 2794.77 eigval : 2813.26 2829.34 2841.02 2854.67 2860.20 2860.55 eigval : 2864.15 2882.93 2884.73 2918.20 2932.77 2948.78 eigval : 2954.23 2963.86 2971.17 3027.25 3029.35 3029.84 eigval : 3035.27 3037.07 3037.83 3054.31 3054.98 3056.66 eigval : 3090.04 3093.42 3098.56 3104.99 3106.91 3108.56 eigval : 3121.15 3124.31 3127.02 reduced masses (amu) 1: 20.28 2: 20.15 3: 18.35 4: 15.41 5: 13.99 6: 22.34 7: 14.62 8: 12.85 9: 12.52 10: 15.92 11: 15.11 12: 13.15 13: 11.70 14: 12.75 15: 13.31 16: 13.99 17: 15.34 18: 23.09 19: 15.26 20: 13.55 21: 14.57 22: 18.39 23: 21.55 24: 20.06 25: 15.64 26: 19.22 27: 15.34 28: 15.20 29: 17.71 30: 15.10 31: 13.41 32: 13.04 33: 15.42 34: 14.71 35: 14.21 36: 6.78 37: 12.01 38: 9.92 39: 15.35 40: 11.48 41: 4.34 42: 12.66 43: 23.63 44: 13.55 45: 17.71 46: 15.50 47: 11.60 48: 14.94 49: 18.86 50: 21.58 51: 16.73 52: 14.93 53: 14.29 54: 13.96 55: 15.73 56: 15.74 57: 16.66 58: 12.89 59: 14.21 60: 13.26 61: 11.95 62: 12.76 63: 15.50 64: 14.81 65: 10.95 66: 14.90 67: 11.57 68: 11.18 69: 12.07 70: 12.23 71: 13.13 72: 13.28 73: 11.90 74: 12.06 75: 10.73 76: 10.20 77: 11.13 78: 11.08 79: 15.66 80: 14.13 81: 12.02 82: 10.50 83: 9.87 84: 10.55 85: 12.07 86: 10.98 87: 12.24 88: 11.63 89: 12.43 90: 10.50 91: 10.02 92: 10.03 93: 9.77 94: 9.88 95: 9.88 96: 11.39 97: 11.39 98: 11.43 99: 10.95 100: 11.10 101: 11.07 102: 12.29 103: 12.23 104: 12.26 105: 9.71 106: 12.16 107: 11.44 108: 10.46 109: 4.11 110: 4.20 111: 4.23 112: 7.91 113: 9.87 114: 10.87 115: 9.18 116: 8.94 117: 3.55 118: 3.97 119: 6.25 120: 4.82 121: 4.64 122: 4.39 123: 3.88 124: 7.12 125: 6.98 126: 8.10 127: 9.92 128: 8.55 129: 8.14 130: 6.35 131: 6.64 132: 6.77 133: 7.18 134: 7.69 135: 7.27 136: 8.67 137: 9.51 138: 25.02 139: 6.80 140: 7.17 141: 7.35 142: 8.62 143: 9.20 144: 7.72 145: 8.22 146: 6.59 147: 6.60 148: 6.85 149: 7.95 150: 7.94 151: 7.57 152: 7.48 153: 8.52 154: 9.05 155: 5.87 156: 6.16 157: 6.94 158: 7.02 159: 7.92 160: 6.61 161: 4.99 162: 6.85 163: 7.34 164: 6.39 165: 7.04 166: 6.58 167: 4.90 168: 4.32 169: 4.27 170: 4.20 171: 4.88 172: 5.30 173: 7.92 174: 6.19 175: 9.26 176: 5.65 177: 5.99 178: 9.82 179: 6.01 180: 5.50 181: 4.11 182: 11.88 183: 11.96 184: 4.25 185: 4.32 186: 11.94 187: 4.24 188: 4.17 189: 4.05 190: 3.31 191: 3.29 192: 3.34 193: 7.73 194: 4.85 195: 9.85 196: 3.31 197: 10.58 198: 2.17 199: 2.68 200: 5.03 201: 2.44 202: 1.79 203: 1.79 204: 2.01 205: 6.57 206: 8.77 207: 1.70 208: 8.98 209: 1.94 210: 2.19 211: 1.85 212: 1.93 213: 1.86 214: 11.71 215: 11.80 216: 11.73 217: 11.69 218: 11.71 219: 11.74 220: 13.02 221: 13.31 222: 13.23 223: 13.33 224: 13.28 225: 13.39 226: 1.82 227: 1.85 228: 1.74 229: 1.71 230: 1.55 231: 1.54 232: 1.72 233: 1.72 234: 1.79 235: 1.72 236: 1.63 237: 1.74 238: 1.71 239: 1.67 240: 1.71 241: 1.73 242: 1.72 243: 1.71 244: 1.82 245: 1.81 246: 1.85 247: 1.59 248: 1.57 249: 1.53 250: 1.79 251: 1.77 252: 1.79 253: 1.82 254: 1.83 255: 1.83 256: 1.82 257: 1.81 258: 1.82 259: 1.87 260: 1.87 261: 1.86 IR intensities (km·mol⁻¹) 1: 0.21 2: 10.27 3: 4.50 4: 4.64 5: 1.16 6: 0.27 7: 1.66 8: 0.48 9: 1.83 10: 2.43 11: 2.88 12: 4.34 13: 21.31 14: 4.94 15: 0.86 16: 9.51 17: 9.75 18: 1.03 19: 7.35 20: 0.37 21: 9.27 22: 11.06 23: 0.91 24: 32.39 25: 0.85 26: 2.50 27:133.31 28: 12.73 29: 4.07 30: 19.13 31: 7.49 32: 0.78 33: 5.35 34: 8.50 35: 11.88 36: 4.62 37: 4.34 38: 6.98 39: 28.30 40: 6.07 41: 2.04 42: 3.96 43: 2.30 44: 20.57 45: 3.13 46: 8.19 47: 23.23 48: 44.24 49: 8.30 50: 30.59 51: 20.79 52: 8.48 53: 50.48 54: 59.35 55: 2.02 56: 7.32 57: 12.04 58: 4.00 59: 33.13 60: 17.57 61: 2.55 62: 9.71 63: 29.98 64: 14.71 65: 14.18 66: 46.54 67: 44.70 68: 38.09 69: 62.45 70: 12.83 71: 22.70 72: 5.87 73: 6.20 74: 29.23 75: 1.07 76: 4.99 77: 15.79 78: 31.44 79: 27.33 80: 25.21 81: 26.12 82: 25.44 83: 0.54 84: 1.20 85: 32.34 86: 0.71 87: 72.92 88: 17.58 89: 56.62 90: 19.28 91: 15.17 92: 1.61 93: 2.57 94: 20.19 95: 2.97 96: 31.53 97: 17.71 98: 16.99 99: 33.86 100: 23.90 101: 3.56 102:251.33 103: 39.12 104: 20.91 105: 58.34 106:195.61 107: 57.08 108: 34.39 109: 48.65 110: 87.53 111: 13.49 112: 76.12 113: 28.07 114: 52.68 115:101.23 116: 4.15 117: 8.28 118: 42.72 119: 83.66 120: 55.71 121: 28.92 122: 3.07 123: 4.47 124: 39.19 125: 39.84 126: 43.63 127: 68.17 128:668.51 129:225.31 130: 31.84 131:103.20 132: 42.63 133: 67.74 134: 38.81 135: 69.98 136:160.95 137: 52.10 138:108.36 139: 22.71 140: 55.87 141: 20.21 142: 56.06 143: 41.49 144: 63.28 145: 12.40 146:127.91 147: 4.31 148: 86.02 149:151.14 150:151.06 151:479.22 152: 14.45 153: 36.82 154: 15.62 155: 32.05 156: 49.90 157: 67.33 158:164.35 159:416.48 160:****** 161:111.99 162:389.71 163: 27.62 164: 55.37 165:144.27 166:129.92 167: 22.84 168: 38.49 169: 23.27 170:119.84 171: 68.09 172:695.63 173:****** 174:226.28 175:185.30 176: 90.04 177:147.56 178:975.06 179:299.65 180: 74.24 181: 10.70 182: 16.74 183: 3.64 184: 90.73 185:148.84 186: 2.50 187: 26.87 188: 32.16 189: 12.46 190: 40.43 191:160.88 192: 60.60 193:798.12 194: 37.57 195: 59.42 196:199.95 197: 87.17 198: 42.57 199: 43.19 200: 33.68 201: 40.45 202: 18.72 203: 43.69 204: 57.80 205:363.27 206: 52.07 207: 17.50 208:226.53 209: 2.81 210: 41.46 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0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 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 255 : : # 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 3.16 -3.07159 ( 0.00%) -1.87479 (100.00%) -1.87480 2 6.87 -2.61091 ( 0.04%) -1.64450 ( 99.96%) -1.64485 3 8.26 -2.50138 ( 0.07%) -1.58974 ( 99.93%) -1.59042 4 12.55 -2.25405 ( 0.40%) -1.46607 ( 99.60%) -1.46918 5 15.98 -2.11094 ( 1.03%) -1.39449 ( 98.97%) -1.40188 6 22.14 -1.91775 ( 3.70%) -1.29784 ( 96.30%) -1.32079 7 23.59 -1.88037 ( 4.72%) -1.27913 ( 95.28%) -1.30749 8 25.67 -1.83033 ( 6.49%) -1.25408 ( 93.51%) -1.29149 9 29.04 -1.75724 ( 10.22%) -1.21748 ( 89.78%) -1.27264 10 30.50 -1.72830 ( 12.16%) -1.20299 ( 87.84%) -1.26686 11 37.09 -1.61267 ( 23.24%) -1.14504 ( 76.76%) -1.25370 12 48.18 -1.45822 ( 46.29%) -1.06756 ( 53.71%) -1.24839 13 54.41 -1.38649 ( 58.37%) -1.03150 ( 41.63%) -1.23872 14 57.99 -1.34892 ( 64.41%) -1.01261 ( 35.59%) -1.22923 15 65.83 -1.27441 ( 75.03%) -0.97508 ( 24.97%) -1.19966 16 75.57 -1.19338 ( 83.92%) -0.93417 ( 16.08%) -1.15171 17 77.86 -1.17594 ( 85.46%) -0.92535 ( 14.54%) -1.13952 18 88.43 -1.10153 ( 90.73%) -0.88764 ( 9.27%) -1.08169 19 90.21 -1.08990 ( 91.38%) -0.88174 ( 8.62%) -1.07195 20 95.29 -1.05795 ( 92.95%) -0.86549 ( 7.05%) -1.04439 21 99.77 -1.03121 ( 94.07%) -0.85188 ( 5.93%) -1.02057 22 107.35 -0.98874 ( 95.51%) -0.83019 ( 4.49%) -0.98161 23 109.30 -0.97831 ( 95.80%) -0.82486 ( 4.20%) -0.97187 24 123.06 -0.90988 ( 97.35%) -0.78974 ( 2.65%) -0.90669 25 131.39 -0.87226 ( 97.95%) -0.77033 ( 2.05%) -0.87017 26 134.73 -0.85791 ( 98.14%) -0.76291 ( 1.86%) -0.85614 27 144.58 -0.81764 ( 98.59%) -0.74200 ( 1.41%) -0.81657 28 157.75 -0.76820 ( 99.00%) -0.71616 ( 1.00%) -0.76768 29 162.86 -0.75024 ( 99.12%) -0.70673 ( 0.88%) -0.74986 30 179.17 -0.69679 ( 99.40%) -0.67845 ( 0.60%) -0.69668 31 180.50 -0.69267 ( 99.41%) -0.67626 ( 0.59%) -0.69257 32 186.64 -0.67411 ( 99.49%) -0.66636 ( 0.51%) -0.67407 33 194.14 -0.65234 ( 99.56%) -0.65469 ( 0.44%) -0.65235 34 195.79 -0.64766 ( 99.58%) -0.65217 ( 0.42%) -0.64768 35 202.26 -0.62982 ( 99.63%) -0.64254 ( 0.37%) -0.62987 36 204.45 -0.62394 ( 99.64%) -0.63935 ( 0.36%) -0.62399 37 210.95 -0.60686 ( 99.69%) -0.63007 ( 0.31%) -0.60693 38 214.44 -0.59794 ( 99.71%) -0.62521 ( 0.29%) -0.59803 39 228.05 -0.56477 ( 99.77%) -0.60699 ( 0.23%) -0.56486 40 230.41 -0.55925 ( 99.78%) -0.60394 ( 0.22%) -0.55935 41 240.03 -0.53746 ( 99.81%) -0.59182 ( 0.19%) -0.53756 42 249.90 -0.51617 ( 99.84%) -0.57988 ( 0.16%) -0.51628 43 258.74 -0.49799 ( 99.86%) -0.56959 ( 0.14%) -0.49809 44 267.66 -0.48039 ( 99.88%) -0.55954 ( 0.12%) -0.48049 45 282.69 -0.45239 ( 99.90%) -0.54336 ( 0.10%) -0.45248 46 285.50 -0.44737 ( 99.91%) -0.54043 ( 0.09%) -0.44745 47 290.76 -0.43815 ( 99.91%) -0.53503 ( 0.09%) -0.43823 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.356E+27 30072.832 171.572 194.541 ROT 0.104E+09 888.752 2.981 39.661 INT 0.369E+35 30961.584 174.553 234.203 TR 0.214E+29 1481.254 4.968 45.849 TOT 32442.8383 179.5212 280.0520 1171.7377 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.517010E-01 0.698788E+00 0.133062E+00 0.565726E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -150.254172195281 Eh :: ::.................................................:: :: total energy -150.819898634228 Eh :: :: zero point energy 0.647087240868 Eh :: :: G(RRHO) w/o ZPVE -0.081360801921 Eh :: :: G(RRHO) contrib. 0.565726438947 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -150.819898634228 Eh | | TOTAL ENTHALPY -150.121110439661 Eh | | TOTAL FREE ENERGY -150.254172195281 Eh | | GRADIENT NORM 0.000276667894 Eh/α | | HOMO-LUMO GAP 0.126182392435 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:32.360 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.977 sec * cpu-time: 0 d, 0 h, 5 min, 57.927 sec * ratio c/w: 11.193 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.306 sec * cpu-time: 0 d, 0 h, 0 min, 3.537 sec * ratio c/w: 11.552 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.168 sec * cpu-time: 0 d, 0 h, 2 min, 13.946 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.547 sec * cpu-time: 0 d, 0 h, 3 min, 37.807 sec * ratio c/w: 11.743 speedup