----------------------------------------------------------- | ===================== | | 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 12:30:39.283 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 134 6 fragment masses (1/2) : 816.13 32.05 CMA distance (Bohr) : 3.583 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 196 : : # electrons 315 : : 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 -168.7363496 -0.168736E+03 0.427E+00 1.76 0.0 T 2 -167.9333971 0.802953E+00 0.421E+00 4.69 1.0 T 3 -170.0465518 -0.211315E+01 0.190E+00 1.57 1.0 T 4 -170.0897806 -0.432288E-01 0.144E+00 1.58 1.0 T 5 -170.0506046 0.391761E-01 0.771E-01 1.82 1.0 T 6 -170.0964218 -0.458172E-01 0.466E-01 1.64 1.0 T 7 -170.0992867 -0.286492E-02 0.225E-01 1.59 1.0 T 8 -170.1012310 -0.194427E-02 0.145E-01 1.62 1.0 T 9 -170.1018324 -0.601410E-03 0.527E-02 1.62 1.0 T 10 -170.1018760 -0.436466E-04 0.518E-02 1.62 1.0 T 11 -170.1018948 -0.187928E-04 0.259E-02 1.62 1.0 T 12 -170.1019291 -0.343054E-04 0.951E-03 1.62 1.0 T 13 -170.1019343 -0.514779E-05 0.320E-03 1.62 2.6 T 14 -170.1019343 -0.656617E-07 0.202E-03 1.62 4.2 T 15 -170.1019344 -0.153358E-07 0.172E-03 1.62 4.9 T 16 -170.1019345 -0.999429E-07 0.102E-03 1.62 8.3 T 17 -170.1019345 -0.226023E-07 0.271E-04 1.62 31.2 T 18 -170.1019345 -0.335291E-09 0.276E-04 1.62 30.6 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7068698 -19.2349 ... ... ... ... 152 2.0000 -0.3923836 -10.6773 153 2.0000 -0.3759103 -10.2290 154 2.0000 -0.3740308 -10.1779 155 2.0000 -0.3698925 -10.0653 156 2.0000 -0.3654413 -9.9442 157 1.9992 -0.3598226 -9.7913 158 1.0008 -0.3463116 -9.4236 (HOMO) 159 -0.2867913 -7.8040 (LUMO) 160 -0.2648156 -7.2060 161 -0.2238257 -6.0906 162 -0.2117795 -5.7628 163 -0.1241418 -3.3781 ... ... ... 310 1.9996511 54.4133 ------------------------------------------------------------- HL-Gap 0.0595203 Eh 1.6196 eV Fermi-level -0.3348086 Eh -9.1106 eV SCC (total) 0 d, 0 h, 0 min, 0.476 sec SCC setup ... 0 min, 0.006 sec ( 1.310%) Dispersion ... 0 min, 0.006 sec ( 1.341%) classical contributions ... 0 min, 0.001 sec ( 0.131%) integral evaluation ... 0 min, 0.019 sec ( 3.984%) iterations ... 0 min, 0.337 sec ( 70.917%) molecular gradient ... 0 min, 0.104 sec ( 21.885%) printout ... 0 min, 0.002 sec ( 0.417%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.042490834295 Eh :: :: total w/o Gsasa/hb -167.999039555533 Eh :: :: gradient norm 0.088086377020 Eh/a0 :: :: HOMO-LUMO gap 1.619630056393 eV :: ::.................................................:: :: SCC energy -170.101934477155 Eh :: :: -> isotropic ES 0.123164459873 Eh :: :: -> anisotropic ES 0.028522177252 Eh :: :: -> anisotropic XC 0.106228680044 Eh :: :: -> dispersion -0.186893814165 Eh :: :: -> Gsolv -0.077689430978 Eh :: :: -> Gelec -0.034238152215 Eh :: :: -> Gsasa -0.047975158634 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.046151421758 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 420 : : ANC micro-cycles 20 : : degrees of freedom 414 : :.................................................: : 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 1.0005491096604858E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010006 0.010051 0.010135 0.010158 0.010205 0.010225 0.010319 0.010461 0.010587 0.010663 0.010779 Highest eigenvalues 1.475920 1.490348 1.492145 1.513713 1.587789 2.101613 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.1019345 -0.170102E+03 0.141E-04 1.62 0.0 T 2 -170.1019345 0.229667E-08 0.347E-04 1.62 24.4 T 3 -170.1019345 -0.314273E-08 0.407E-05 1.62 207.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.103 sec * total energy : -168.0424908 Eh change -0.2676217E-08 Eh gradient norm : 0.0880863 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3901824 α lambda -0.1984925E-01 maximum displ.: 0.0931225 α in ANC's #85, #75, #166, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.2001559 -0.170200E+03 0.152E-01 1.80 0.0 T 2 -170.1997149 0.441002E-03 0.209E-01 1.78 1.0 T 3 -170.2004474 -0.732514E-03 0.810E-02 1.78 1.0 T 4 -170.2004391 0.825574E-05 0.752E-02 1.79 1.0 T 5 -170.2004905 -0.513936E-04 0.197E-02 1.78 1.0 T 6 -170.2004890 0.148695E-05 0.979E-03 1.78 1.0 T 7 -170.2004943 -0.523532E-05 0.360E-03 1.78 2.4 T 8 -170.2004945 -0.256150E-06 0.328E-03 1.78 2.6 T 9 -170.2004946 -0.625158E-07 0.106E-03 1.78 8.0 T 10 -170.2004946 -0.164886E-07 0.371E-04 1.78 22.8 T 11 -170.2004946 0.468705E-08 0.440E-04 1.78 19.2 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.103 sec * total energy : -168.0560010 Eh change -0.1351015E-01 Eh gradient norm : 0.0352526 Eh/α predicted -0.1143761E-01 ( -15.34%) displ. norm : 0.3770667 α lambda -0.6263290E-02 maximum displ.: 0.1063484 α in ANC's #59, #85, #75, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.2556963 -0.170256E+03 0.125E-01 1.93 0.0 T 2 -170.2554652 0.231049E-03 0.177E-01 1.92 1.0 T 3 -170.2559385 -0.473263E-03 0.558E-02 1.92 1.0 T 4 -170.2559155 0.229850E-04 0.537E-02 1.92 1.0 T 5 -170.2559518 -0.363258E-04 0.145E-02 1.92 1.0 T 6 -170.2559498 0.202813E-05 0.979E-03 1.91 1.0 T 7 -170.2559546 -0.477428E-05 0.232E-03 1.92 3.6 T 8 -170.2559546 -0.339686E-07 0.210E-03 1.92 4.0 T 9 -170.2559547 -0.610329E-07 0.148E-03 1.92 5.7 T 10 -170.2559547 -0.145985E-07 0.375E-04 1.92 22.6 T 11 -170.2559547 -0.305226E-08 0.188E-04 1.92 45.1 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.103 sec * total energy : -168.0596436 Eh change -0.3642579E-02 Eh gradient norm : 0.0144612 Eh/α predicted -0.3576901E-02 ( -1.80%) displ. norm : 0.3207517 α lambda -0.1765490E-02 maximum displ.: 0.0976354 α in ANC's #15, #65, #23, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.2638816 -0.170264E+03 0.103E-01 1.91 0.0 T 2 -170.2632922 0.589318E-03 0.168E-01 1.90 1.0 T 3 -170.2643719 -0.107960E-02 0.537E-02 1.90 1.0 T 4 -170.2642507 0.121135E-03 0.422E-02 1.91 1.0 T 5 -170.2643884 -0.137726E-03 0.213E-02 1.91 1.0 T 6 -170.2644017 -0.132297E-04 0.543E-03 1.90 1.6 T 7 -170.2644017 -0.288250E-07 0.360E-03 1.90 2.3 T 8 -170.2644015 0.152142E-06 0.338E-03 1.91 2.5 T 9 -170.2644019 -0.389675E-06 0.999E-04 1.90 8.5 T 10 -170.2644020 -0.252161E-07 0.665E-04 1.90 12.7 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.103 sec * total energy : -168.0602948 Eh change -0.6512825E-03 Eh gradient norm : 0.0133710 Eh/α predicted -0.9735642E-03 ( 49.48%) displ. norm : 0.3161142 α lambda -0.1564177E-02 maximum displ.: 0.1186300 α in ANC's #15, #23, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.2609475 -0.170261E+03 0.765E-02 1.93 0.0 T 2 -170.2608345 0.112996E-03 0.120E-01 1.92 1.0 T 3 -170.2610802 -0.245658E-03 0.325E-02 1.92 1.0 T 4 -170.2610708 0.935182E-05 0.230E-02 1.92 1.0 T 5 -170.2610882 -0.173214E-04 0.884E-03 1.92 1.0 T 6 -170.2610900 -0.187881E-05 0.471E-03 1.92 1.8 T 7 -170.2610904 -0.365529E-06 0.208E-03 1.92 4.1 T 8 -170.2610904 -0.233908E-07 0.908E-04 1.92 9.3 T 9 -170.2610904 -0.847766E-08 0.723E-04 1.92 11.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.103 sec * total energy : -168.0611689 Eh change -0.8740259E-03 Eh gradient norm : 0.0091898 Eh/α predicted -0.8602430E-03 ( -1.58%) displ. norm : 0.2196147 α lambda -0.5203789E-03 maximum displ.: 0.0976906 α in ANC's #15, #23, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.2558865 -0.170256E+03 0.365E-02 1.91 0.0 T 2 -170.2558501 0.363960E-04 0.453E-02 1.90 1.0 T 3 -170.2559219 -0.718241E-04 0.232E-02 1.91 1.0 T 4 -170.2559126 0.937877E-05 0.137E-02 1.91 1.0 T 5 -170.2559259 -0.133407E-04 0.692E-03 1.91 1.2 T 6 -170.2559265 -0.592547E-06 0.259E-03 1.91 3.3 T 7 -170.2559268 -0.316828E-06 0.140E-03 1.91 6.0 T 8 -170.2559269 -0.134508E-06 0.116E-03 1.91 7.3 T 9 -170.2559270 -0.150034E-07 0.399E-04 1.91 21.2 T 10 -170.2559270 -0.146346E-08 0.208E-04 1.91 40.6 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.104 sec * total energy : -168.0615685 Eh change -0.3995886E-03 Eh gradient norm : 0.0054884 Eh/α predicted -0.2727398E-03 ( -31.74%) displ. norm : 0.3721751 α lambda -0.5578510E-03 maximum displ.: 0.1702814 α in ANC's #15, #23, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.2516699 -0.170252E+03 0.568E-02 1.90 0.0 T 2 -170.2515409 0.129042E-03 0.773E-02 1.89 1.0 T 3 -170.2517759 -0.235025E-03 0.328E-02 1.90 1.0 T 4 -170.2517433 0.326721E-04 0.217E-02 1.90 1.0 T 5 -170.2517837 -0.404636E-04 0.116E-02 1.90 1.0 T 6 -170.2517851 -0.142726E-05 0.339E-03 1.90 2.5 T 7 -170.2517856 -0.430638E-06 0.231E-03 1.90 3.7 T 8 -170.2517859 -0.306293E-06 0.216E-03 1.90 3.9 T 9 -170.2517859 -0.390869E-07 0.542E-04 1.90 15.6 T 10 -170.2517859 -0.166398E-08 0.363E-04 1.90 23.3 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.103 sec * total energy : -168.0619515 Eh change -0.3830355E-03 Eh gradient norm : 0.0052386 Eh/α predicted -0.3175627E-03 ( -17.09%) displ. norm : 0.3029306 α lambda -0.2913840E-03 maximum displ.: 0.1402459 α in ANC's #15, #4, #23, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.2524190 -0.170252E+03 0.332E-02 1.90 0.0 T 2 -170.2523710 0.480290E-04 0.410E-02 1.89 1.0 T 3 -170.2524540 -0.830822E-04 0.193E-02 1.90 1.0 T 4 -170.2524514 0.266077E-05 0.132E-02 1.90 1.0 T 5 -170.2524588 -0.742707E-05 0.603E-03 1.90 1.4 T 6 -170.2524591 -0.283919E-06 0.231E-03 1.90 3.7 T 7 -170.2524593 -0.200340E-06 0.124E-03 1.90 6.8 T 8 -170.2524594 -0.838610E-07 0.111E-03 1.90 7.6 T 9 -170.2524594 -0.703119E-08 0.406E-04 1.90 20.8 T 10 -170.2524594 -0.262958E-08 0.224E-04 1.90 37.7 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.103 sec * total energy : -168.0621745 Eh change -0.2229848E-03 Eh gradient norm : 0.0050398 Eh/α predicted -0.1590643E-03 ( -28.67%) displ. norm : 0.3557109 α lambda -0.2985406E-03 maximum displ.: 0.1548505 α in ANC's #15, #19, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.2549666 -0.170255E+03 0.366E-02 1.90 0.0 T 2 -170.2549267 0.399321E-04 0.462E-02 1.90 1.0 T 3 -170.2549949 -0.682192E-04 0.203E-02 1.90 1.0 T 4 -170.2549871 0.774143E-05 0.139E-02 1.90 1.0 T 5 -170.2549983 -0.111742E-04 0.614E-03 1.90 1.4 T 6 -170.2549986 -0.239674E-06 0.208E-03 1.90 4.1 T 7 -170.2549986 -0.599274E-07 0.147E-03 1.90 5.7 T 8 -170.2549988 -0.136503E-06 0.105E-03 1.90 8.0 T 9 -170.2549988 -0.787713E-08 0.326E-04 1.90 25.9 T 10 -170.2549988 -0.287258E-09 0.209E-04 1.90 40.4 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.103 sec * total energy : -168.0623998 Eh change -0.2252798E-03 Eh gradient norm : 0.0041509 Eh/α predicted -0.1681612E-03 ( -25.35%) displ. norm : 0.3618403 α lambda -0.2458438E-03 maximum displ.: 0.1410389 α in ANC's #15, #19, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.2573075 -0.170257E+03 0.301E-02 1.90 0.0 T 2 -170.2572986 0.885507E-05 0.358E-02 1.90 1.0 T 3 -170.2573161 -0.175125E-04 0.169E-02 1.90 1.0 T 4 -170.2573129 0.320929E-05 0.100E-02 1.90 1.0 T 5 -170.2573174 -0.451045E-05 0.295E-03 1.90 2.9 T 6 -170.2573175 -0.449486E-07 0.173E-03 1.90 4.9 T 7 -170.2573175 -0.182894E-07 0.103E-03 1.90 8.2 T 8 -170.2573175 -0.551876E-07 0.501E-04 1.90 16.9 T 9 -170.2573175 -0.390659E-08 0.276E-04 1.90 30.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.103 sec * total energy : -168.0625799 Eh change -0.1801600E-03 Eh gradient norm : 0.0036926 Eh/α predicted -0.1390182E-03 ( -22.84%) displ. norm : 0.3379952 α lambda -0.1815445E-03 maximum displ.: 0.1360864 α in ANC's #19, #4, #15, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.2578429 -0.170258E+03 0.359E-02 1.89 0.0 T 2 -170.2578327 0.102087E-04 0.575E-02 1.89 1.0 T 3 -170.2578514 -0.186905E-04 0.144E-02 1.89 1.0 T 4 -170.2578482 0.318085E-05 0.120E-02 1.89 1.0 T 5 -170.2578520 -0.379804E-05 0.435E-03 1.89 1.9 T 6 -170.2578522 -0.172794E-06 0.143E-03 1.89 5.9 T 7 -170.2578522 -0.269463E-07 0.879E-04 1.89 9.6 T 8 -170.2578523 -0.178501E-07 0.386E-04 1.89 21.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0627105 Eh change -0.1305901E-03 Eh gradient norm : 0.0032994 Eh/α predicted -0.1011429E-03 ( -22.55%) displ. norm : 0.3038897 α lambda -0.1548044E-03 maximum displ.: 0.1223588 α in ANC's #19, #4, #30, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.2581790 -0.170258E+03 0.263E-02 1.88 0.0 T 2 -170.2581662 0.128252E-04 0.315E-02 1.88 1.0 T 3 -170.2581854 -0.191471E-04 0.147E-02 1.88 1.0 T 4 -170.2581828 0.255646E-05 0.687E-03 1.88 1.2 T 5 -170.2581872 -0.444855E-05 0.215E-03 1.88 3.9 T 6 -170.2581873 -0.802205E-07 0.163E-03 1.88 5.2 T 7 -170.2581874 -0.772917E-07 0.741E-04 1.88 11.4 T 8 -170.2581874 -0.108827E-08 0.591E-04 1.88 14.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.103 sec * total energy : -168.0628065 Eh change -0.9596373E-04 Eh gradient norm : 0.0046275 Eh/α predicted -0.8455065E-04 ( -11.89%) displ. norm : 0.2479750 α lambda -0.1165831E-03 maximum displ.: 0.0957417 α in ANC's #4, #19, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.2567189 -0.170257E+03 0.349E-02 1.87 0.0 T 2 -170.2566974 0.215650E-04 0.672E-02 1.88 1.0 T 3 -170.2567279 -0.305541E-04 0.104E-02 1.87 1.0 T 4 -170.2567246 0.335060E-05 0.125E-02 1.87 1.0 T 5 -170.2567282 -0.368142E-05 0.242E-03 1.87 3.5 T 6 -170.2567284 -0.190926E-06 0.129E-03 1.87 6.6 T 7 -170.2567284 -0.245166E-09 0.105E-03 1.87 8.1 T 8 -170.2567284 -0.111160E-07 0.419E-04 1.87 20.2 T 9 -170.2567284 -0.797584E-08 0.173E-04 1.87 48.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.103 sec * total energy : -168.0628816 Eh change -0.7514477E-04 Eh gradient norm : 0.0025307 Eh/α predicted -0.6187620E-04 ( -17.66%) displ. norm : 0.1732417 α lambda -0.7446079E-04 maximum displ.: 0.0662099 α in ANC's #4, #19, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.2560096 -0.170256E+03 0.148E-02 1.87 0.0 T 2 -170.2560050 0.456304E-05 0.178E-02 1.87 1.0 T 3 -170.2560116 -0.655677E-05 0.944E-03 1.87 1.0 T 4 -170.2560102 0.133499E-05 0.495E-03 1.87 1.7 T 5 -170.2560121 -0.185180E-05 0.188E-03 1.87 4.5 T 6 -170.2560123 -0.167404E-06 0.757E-04 1.87 11.2 T 7 -170.2560123 -0.226981E-08 0.660E-04 1.87 12.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0629397 Eh change -0.5808496E-04 Eh gradient norm : 0.0020523 Eh/α predicted -0.3834992E-04 ( -33.98%) displ. norm : 0.2333694 α lambda -0.9438273E-04 maximum displ.: 0.0883586 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.2553282 -0.170255E+03 0.199E-02 1.87 0.0 T 2 -170.2553243 0.392364E-05 0.201E-02 1.87 1.0 T 3 -170.2553311 -0.677694E-05 0.152E-02 1.87 1.0 T 4 -170.2553301 0.946173E-06 0.793E-03 1.87 1.1 T 5 -170.2553330 -0.291191E-05 0.257E-03 1.87 3.3 T 6 -170.2553331 -0.671127E-07 0.118E-03 1.87 7.1 T 7 -170.2553331 -0.159015E-07 0.721E-04 1.87 11.7 T 8 -170.2553331 -0.840370E-08 0.250E-04 1.87 33.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0630070 Eh change -0.6726278E-04 Eh gradient norm : 0.0024833 Eh/α predicted -0.4976306E-04 ( -26.02%) displ. norm : 0.2166477 α lambda -0.6386232E-04 maximum displ.: 0.0871877 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.2551706 -0.170255E+03 0.173E-02 1.87 0.0 T 2 -170.2551698 0.795486E-06 0.156E-02 1.87 1.0 T 3 -170.2551725 -0.261922E-05 0.123E-02 1.87 1.0 T 4 -170.2551723 0.151223E-06 0.692E-03 1.87 1.2 T 5 -170.2551735 -0.120417E-05 0.166E-03 1.87 5.1 T 6 -170.2551735 0.147745E-08 0.138E-03 1.87 6.1 T 7 -170.2551736 -0.507078E-07 0.391E-04 1.87 21.6 T 8 -170.2551736 -0.537563E-08 0.154E-04 1.87 54.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0630553 Eh change -0.4829522E-04 Eh gradient norm : 0.0025774 Eh/α predicted -0.3343209E-04 ( -30.78%) displ. norm : 0.2410745 α lambda -0.6479133E-04 maximum displ.: 0.1018988 α in ANC's #4, #5, #17, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.2556551 -0.170256E+03 0.182E-02 1.87 0.0 T 2 -170.2556543 0.811714E-06 0.175E-02 1.87 1.0 T 3 -170.2556568 -0.247497E-05 0.110E-02 1.87 1.0 T 4 -170.2556564 0.397699E-06 0.494E-03 1.87 1.7 T 5 -170.2556574 -0.104412E-05 0.204E-03 1.87 4.1 T 6 -170.2556574 -0.280541E-07 0.869E-04 1.87 9.7 T 7 -170.2556574 -0.435060E-08 0.401E-04 1.87 21.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.103 sec * total energy : -168.0631043 Eh change -0.4905782E-04 Eh gradient norm : 0.0019590 Eh/α predicted -0.3428089E-04 ( -30.12%) displ. norm : 0.3838691 α lambda -0.6166293E-04 maximum displ.: 0.1682130 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.2564292 -0.170256E+03 0.262E-02 1.87 0.0 T 2 -170.2564253 0.395578E-05 0.253E-02 1.87 1.0 T 3 -170.2564308 -0.555313E-05 0.167E-02 1.87 1.0 T 4 -170.2564311 -0.307976E-06 0.851E-03 1.87 1.0 T 5 -170.2564331 -0.194638E-05 0.240E-03 1.87 3.5 T 6 -170.2564332 -0.929586E-07 0.973E-04 1.87 8.7 T 7 -170.2564332 -0.455035E-07 0.646E-04 1.87 13.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0631646 Eh change -0.6026669E-04 Eh gradient norm : 0.0020167 Eh/α predicted -0.3285388E-04 ( -45.49%) displ. norm : 0.1801880 α lambda -0.4219962E-04 maximum displ.: 0.0807885 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.2566962 -0.170257E+03 0.115E-02 1.87 0.0 T 2 -170.2566957 0.477437E-06 0.937E-03 1.87 1.0 T 3 -170.2566956 0.101976E-06 0.933E-03 1.87 1.0 T 4 -170.2566965 -0.885556E-06 0.340E-03 1.87 2.5 T 5 -170.2566967 -0.221191E-06 0.110E-03 1.87 7.7 T 6 -170.2566968 -0.128931E-07 0.398E-04 1.87 21.2 T 7 -170.2566968 -0.368976E-08 0.233E-04 1.87 36.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0632016 Eh change -0.3705784E-04 Eh gradient norm : 0.0019602 Eh/α predicted -0.2178781E-04 ( -41.21%) displ. norm : 0.6207075 α lambda -0.1033940E-03 maximum displ.: 0.2678292 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.2564259 -0.170256E+03 0.430E-02 1.86 0.0 T 2 -170.2564178 0.808502E-05 0.387E-02 1.86 1.0 T 3 -170.2564260 -0.822768E-05 0.309E-02 1.87 1.0 T 4 -170.2564319 -0.585233E-05 0.146E-02 1.86 1.0 T 5 -170.2564349 -0.304095E-05 0.416E-03 1.86 2.0 T 6 -170.2564350 -0.978015E-07 0.200E-03 1.86 4.2 T 7 -170.2564351 -0.102469E-06 0.941E-04 1.86 9.0 T 8 -170.2564351 -0.270982E-07 0.569E-04 1.86 14.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0632926 Eh change -0.9095371E-04 Eh gradient norm : 0.0028139 Eh/α predicted -0.6055248E-04 ( -33.42%) displ. norm : 0.1616739 α lambda -0.3495679E-04 maximum displ.: 0.0643092 α in ANC's #4, #5, #7, ... * RMSD in coord.: 0.3654202 α energy gain -0.2080177E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0056312637295279E-002 Lowest eigenvalues of input Hessian 0.010000 0.010031 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010076 0.010181 0.010226 0.010237 0.010264 0.010350 0.010467 0.010566 0.010670 0.010734 Highest eigenvalues 1.501422 1.502109 1.504254 1.531563 1.549605 2.252534 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.2565585 -0.170257E+03 0.113E-02 1.86 0.0 T 2 -170.2565578 0.663625E-06 0.131E-02 1.86 1.0 T 3 -170.2565587 -0.854140E-06 0.676E-03 1.86 1.3 T 4 -170.2565588 -0.637946E-07 0.217E-03 1.86 3.9 T 5 -170.2565589 -0.927002E-07 0.479E-04 1.86 17.6 T 6 -170.2565589 -0.212609E-08 0.302E-04 1.86 28.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.103 sec * total energy : -168.0633228 Eh change -0.3016171E-04 Eh gradient norm : 0.0022045 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0331156 α lambda -0.4866301E-05 maximum displ.: 0.0103179 α in ANC's #11, #40, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.2567127 -0.170257E+03 0.757E-03 1.86 0.0 T 2 -170.2567118 0.912915E-06 0.143E-02 1.87 1.0 T 3 -170.2567131 -0.132645E-05 0.240E-03 1.86 3.5 T 4 -170.2567130 0.740338E-07 0.237E-03 1.86 3.6 T 5 -170.2567131 -0.974786E-07 0.679E-04 1.86 12.5 T 6 -170.2567131 -0.505375E-08 0.298E-04 1.86 28.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.104 sec * total energy : -168.0633411 Eh change -0.1838578E-04 Eh gradient norm : 0.0012845 Eh/α predicted -0.1123122E-04 ( -38.91%) displ. norm : 0.1906928 α lambda -0.6117843E-04 maximum displ.: 0.0704630 α in ANC's #11, #40, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.2567801 -0.170257E+03 0.255E-02 1.87 0.0 T 2 -170.2567664 0.137250E-04 0.433E-02 1.87 1.0 T 3 -170.2567864 -0.199439E-04 0.102E-02 1.87 1.0 T 4 -170.2567828 0.358762E-05 0.714E-03 1.87 1.2 T 5 -170.2567866 -0.378650E-05 0.279E-03 1.87 3.0 T 6 -170.2567868 -0.242430E-06 0.984E-04 1.87 8.6 T 7 -170.2567868 -0.187564E-07 0.579E-04 1.87 14.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0633528 Eh change -0.1164373E-04 Eh gradient norm : 0.0043664 Eh/α predicted -0.3108558E-04 ( 166.97%) displ. norm : 0.0393493 α lambda -0.4910016E-04 maximum displ.: 0.0109082 α in ANC's #11, #25, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.2567519 -0.170257E+03 0.953E-03 1.87 0.0 T 2 -170.2567504 0.146178E-05 0.131E-02 1.87 1.0 T 3 -170.2567536 -0.316670E-05 0.530E-03 1.87 1.6 T 4 -170.2567529 0.676295E-06 0.390E-03 1.87 2.2 T 5 -170.2567537 -0.813693E-06 0.157E-03 1.87 5.4 T 6 -170.2567538 -0.296975E-07 0.509E-04 1.87 16.6 T 7 -170.2567538 -0.138004E-08 0.279E-04 1.87 30.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0633803 Eh change -0.2747376E-04 Eh gradient norm : 0.0028011 Eh/α predicted -0.2459092E-04 ( -10.49%) displ. norm : 0.0348602 α lambda -0.2820770E-04 maximum displ.: 0.0091683 α in ANC's #32, #2, #33, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.2568533 -0.170257E+03 0.785E-03 1.87 0.0 T 2 -170.2568521 0.115469E-05 0.151E-02 1.87 1.0 T 3 -170.2568537 -0.159673E-05 0.254E-03 1.87 3.3 T 4 -170.2568536 0.782555E-07 0.221E-03 1.87 3.8 T 5 -170.2568537 -0.928108E-07 0.670E-04 1.87 12.6 T 6 -170.2568537 -0.448821E-08 0.317E-04 1.87 26.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0633999 Eh change -0.1961380E-04 Eh gradient norm : 0.0009821 Eh/α predicted -0.1412992E-04 ( -27.96%) displ. norm : 0.1277053 α lambda -0.2784567E-04 maximum displ.: 0.0504694 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.2569251 -0.170257E+03 0.128E-02 1.86 0.0 T 2 -170.2569233 0.176722E-05 0.192E-02 1.86 1.0 T 3 -170.2569262 -0.286406E-05 0.629E-03 1.86 1.3 T 4 -170.2569251 0.110822E-05 0.444E-03 1.86 1.9 T 5 -170.2569263 -0.120300E-05 0.130E-03 1.86 6.5 T 6 -170.2569263 -0.211325E-07 0.576E-04 1.86 14.7 T 7 -170.2569263 -0.379086E-08 0.237E-04 1.86 35.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0634313 Eh change -0.3141004E-04 Eh gradient norm : 0.0021291 Eh/α predicted -0.1402394E-04 ( -55.35%) displ. norm : 0.2488572 α lambda -0.5930715E-04 maximum displ.: 0.1001715 α in ANC's #11, #17, #25, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.2565372 -0.170257E+03 0.204E-02 1.86 0.0 T 2 -170.2565352 0.199579E-05 0.209E-02 1.86 1.0 T 3 -170.2565392 -0.393170E-05 0.151E-02 1.86 1.0 T 4 -170.2565351 0.406272E-05 0.690E-03 1.86 1.2 T 5 -170.2565399 -0.482907E-05 0.183E-03 1.86 4.6 T 6 -170.2565400 -0.391881E-07 0.799E-04 1.86 10.6 T 7 -170.2565400 -0.377179E-08 0.276E-04 1.86 30.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0634842 Eh change -0.5291135E-04 Eh gradient norm : 0.0036250 Eh/α predicted -0.3149078E-04 ( -40.48%) displ. norm : 0.6023142 α lambda -0.1384806E-03 maximum displ.: 0.2431479 α in ANC's #11, #17, #25, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.2538446 -0.170254E+03 0.478E-02 1.87 0.0 T 2 -170.2538357 0.891767E-05 0.455E-02 1.87 1.0 T 3 -170.2538536 -0.178705E-04 0.382E-02 1.87 1.0 T 4 -170.2538317 0.218801E-04 0.161E-02 1.87 1.0 T 5 -170.2538592 -0.275612E-04 0.407E-03 1.87 2.1 T 6 -170.2538594 -0.158082E-06 0.196E-03 1.87 4.3 T 7 -170.2538594 -0.316945E-07 0.660E-04 1.87 12.8 T 8 -170.2538594 0.205318E-09 0.457E-04 1.87 18.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0635616 Eh change -0.7735942E-04 Eh gradient norm : 0.0078506 Eh/α predicted -0.9436096E-04 ( 21.98%) displ. norm : 0.0978930 α lambda -0.8631882E-04 maximum displ.: 0.0418979 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.2552211 -0.170255E+03 0.852E-03 1.87 0.0 T 2 -170.2552206 0.493766E-06 0.793E-03 1.87 1.1 T 3 -170.2552213 -0.624066E-06 0.688E-03 1.87 1.2 T 4 -170.2552210 0.286711E-06 0.306E-03 1.87 2.8 T 5 -170.2552216 -0.649242E-06 0.682E-04 1.87 12.4 T 6 -170.2552216 -0.883193E-08 0.475E-04 1.87 17.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.104 sec * total energy : -168.0636366 Eh change -0.7500683E-04 Eh gradient norm : 0.0056563 Eh/α predicted -0.4357972E-04 ( -41.90%) displ. norm : 0.5274600 α lambda -0.2607532E-03 maximum displ.: 0.2239058 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.2566610 -0.170257E+03 0.392E-02 1.88 0.0 T 2 -170.2566572 0.379672E-05 0.301E-02 1.88 1.0 T 3 -170.2566528 0.436844E-05 0.362E-02 1.88 1.0 T 4 -170.2566596 -0.672306E-05 0.101E-02 1.88 1.0 T 5 -170.2566651 -0.557690E-05 0.207E-03 1.88 4.1 T 6 -170.2566652 -0.615896E-07 0.134E-03 1.88 6.3 T 7 -170.2566653 -0.425399E-07 0.588E-04 1.88 14.4 T 8 -170.2566653 -0.457192E-09 0.387E-04 1.88 21.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0638488 Eh change -0.2122005E-03 Eh gradient norm : 0.0027149 Eh/α predicted -0.1666470E-03 ( -21.47%) displ. norm : 0.5955865 α lambda -0.2582057E-03 maximum displ.: 0.2464393 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.2559772 -0.170256E+03 0.434E-02 1.88 0.0 T 2 -170.2559744 0.275215E-05 0.332E-02 1.88 1.0 T 3 -170.2559692 0.521989E-05 0.371E-02 1.88 1.0 T 4 -170.2559795 -0.102782E-04 0.803E-03 1.88 1.1 T 5 -170.2559802 -0.701035E-06 0.179E-03 1.88 4.7 T 6 -170.2559802 -0.546324E-07 0.987E-04 1.88 8.6 T 7 -170.2559803 -0.120878E-07 0.804E-04 1.88 10.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.0640679 Eh change -0.2190819E-03 Eh gradient norm : 0.0046765 Eh/α predicted -0.1748988E-03 ( -20.17%) displ. norm : 0.5721462 α lambda -0.4617630E-03 maximum displ.: 0.1862855 α in ANC's #17, #11, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.2630271 -0.170263E+03 0.486E-02 1.89 0.0 T 2 -170.2630140 0.131233E-04 0.435E-02 1.89 1.0 T 3 -170.2630417 -0.276791E-04 0.391E-02 1.89 1.0 T 4 -170.2630299 0.117545E-04 0.193E-02 1.89 1.0 T 5 -170.2630540 -0.240737E-04 0.319E-03 1.89 2.6 T 6 -170.2630543 -0.299527E-06 0.212E-03 1.89 4.0 T 7 -170.2630545 -0.234069E-06 0.132E-03 1.89 6.4 T 8 -170.2630546 -0.634855E-07 0.105E-03 1.89 8.1 T 9 -170.2630546 -0.126707E-07 0.440E-04 1.89 19.2 T 10 -170.2630546 -0.918786E-08 0.165E-04 1.89 51.2 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.103 sec * total energy : -168.0641286 Eh change -0.6072427E-04 Eh gradient norm : 0.0129454 Eh/α predicted -0.3064585E-03 ( 404.67%) displ. norm : 0.5543004 α lambda -0.5821911E-03 maximum displ.: 0.2226374 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.2543350 -0.170254E+03 0.465E-02 1.89 0.0 T 2 -170.2543341 0.965619E-06 0.489E-02 1.89 1.0 T 3 -170.2543418 -0.771787E-05 0.310E-02 1.89 1.0 T 4 -170.2543418 0.120990E-07 0.119E-02 1.89 1.0 T 5 -170.2543444 -0.260438E-05 0.433E-03 1.89 2.0 T 6 -170.2543444 -0.583486E-07 0.199E-03 1.89 4.3 T 7 -170.2543445 -0.104526E-06 0.716E-04 1.89 11.8 T 8 -170.2543445 0.695550E-08 0.539E-04 1.89 15.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.103 sec * total energy : -168.0644099 Eh change -0.2813551E-03 Eh gradient norm : 0.0095241 Eh/α predicted -0.3805403E-03 ( 35.25%) displ. norm : 0.1525304 α lambda -0.1929614E-03 maximum displ.: 0.0617114 α in ANC's #11, #17, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.2562164 -0.170256E+03 0.193E-02 1.89 0.0 T 2 -170.2562126 0.381851E-05 0.220E-02 1.89 1.0 T 3 -170.2562189 -0.632923E-05 0.114E-02 1.89 1.0 T 4 -170.2562188 0.145911E-06 0.659E-03 1.89 1.3 T 5 -170.2562199 -0.112021E-05 0.204E-03 1.89 4.2 T 6 -170.2562200 -0.612715E-07 0.110E-03 1.89 7.7 T 7 -170.2562200 -0.232084E-07 0.543E-04 1.89 15.6 T 8 -170.2562200 -0.537250E-08 0.422E-04 1.89 20.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0645228 Eh change -0.1129131E-03 Eh gradient norm : 0.0040154 Eh/α predicted -0.9872801E-04 ( -12.56%) displ. norm : 0.5027363 α lambda -0.2757850E-03 maximum displ.: 0.1686008 α in ANC's #11, #17, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.2559802 -0.170256E+03 0.350E-02 1.88 0.0 T 2 -170.2559794 0.830232E-06 0.265E-02 1.89 1.0 T 3 -170.2559792 0.163448E-06 0.259E-02 1.88 1.0 T 4 -170.2559809 -0.165758E-05 0.103E-02 1.88 1.0 T 5 -170.2559841 -0.326439E-05 0.221E-03 1.88 3.8 T 6 -170.2559842 -0.517389E-07 0.945E-04 1.88 8.9 T 7 -170.2559842 0.381687E-08 0.707E-04 1.88 12.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.104 sec * total energy : -168.0647405 Eh change -0.2176969E-03 Eh gradient norm : 0.0030739 Eh/α predicted -0.1727414E-03 ( -20.65%) displ. norm : 0.5892609 α lambda -0.2550238E-03 maximum displ.: 0.1979222 α in ANC's #11, #17, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.2545778 -0.170255E+03 0.404E-02 1.88 0.0 T 2 -170.2545786 -0.772866E-06 0.275E-02 1.88 1.0 T 3 -170.2545730 0.561644E-05 0.331E-02 1.88 1.0 T 4 -170.2545794 -0.644280E-05 0.839E-03 1.88 1.0 T 5 -170.2545810 -0.153419E-05 0.274E-03 1.88 3.1 T 6 -170.2545810 -0.461817E-07 0.105E-03 1.88 8.0 T 7 -170.2545810 -0.896699E-08 0.459E-04 1.88 18.4 T 8 -170.2545810 0.214308E-08 0.452E-04 1.88 18.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.103 sec * total energy : -168.0649193 Eh change -0.1787665E-03 Eh gradient norm : 0.0053698 Eh/α predicted -0.1717791E-03 ( -3.91%) displ. norm : 0.3628814 α lambda -0.2050468E-03 maximum displ.: 0.1226792 α in ANC's #7, #8, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.2578008 -0.170258E+03 0.285E-02 1.88 0.0 T 2 -170.2578001 0.752256E-06 0.278E-02 1.88 1.0 T 3 -170.2578018 -0.169048E-05 0.189E-02 1.88 1.0 T 4 -170.2578012 0.558610E-06 0.805E-03 1.88 1.0 T 5 -170.2578027 -0.151341E-05 0.206E-03 1.88 4.1 T 6 -170.2578028 -0.203966E-07 0.706E-04 1.88 12.0 T 7 -170.2578028 -0.129291E-07 0.386E-04 1.88 21.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.104 sec * total energy : -168.0650553 Eh change -0.1359903E-03 Eh gradient norm : 0.0046517 Eh/α predicted -0.1160225E-03 ( -14.68%) displ. norm : 0.4477693 α lambda -0.1473418E-03 maximum displ.: 0.1548330 α in ANC's #11, #8, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.2561606 -0.170256E+03 0.301E-02 1.87 0.0 T 2 -170.2561601 0.455044E-06 0.220E-02 1.87 1.0 T 3 -170.2561580 0.210763E-05 0.248E-02 1.87 1.0 T 4 -170.2561612 -0.318961E-05 0.602E-03 1.87 1.4 T 5 -170.2561625 -0.123411E-05 0.184E-03 1.87 4.6 T 6 -170.2561625 -0.368378E-07 0.789E-04 1.87 10.7 T 7 -170.2561625 -0.136266E-07 0.326E-04 1.87 25.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0651487 Eh change -0.9341577E-04 Eh gradient norm : 0.0049804 Eh/α predicted -0.8844201E-04 ( -5.32%) displ. norm : 0.2815691 α lambda -0.2005962E-03 maximum displ.: 0.0921603 α in ANC's #7, #8, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.2600700 -0.170260E+03 0.254E-02 1.87 0.0 T 2 -170.2600681 0.189421E-05 0.262E-02 1.87 1.0 T 3 -170.2600757 -0.750844E-05 0.152E-02 1.87 1.0 T 4 -170.2600723 0.337864E-05 0.115E-02 1.87 1.0 T 5 -170.2600765 -0.424499E-05 0.251E-03 1.87 3.4 T 6 -170.2600767 -0.140830E-06 0.974E-04 1.87 8.7 T 7 -170.2600767 -0.165654E-07 0.602E-04 1.87 14.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0652411 Eh change -0.9237200E-04 Eh gradient norm : 0.0035149 Eh/α predicted -0.1082515E-03 ( 17.19%) displ. norm : 0.2504327 α lambda -0.9555159E-04 maximum displ.: 0.1048640 α in ANC's #11, #8, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.2580672 -0.170258E+03 0.223E-02 1.87 0.0 T 2 -170.2580650 0.222923E-05 0.218E-02 1.87 1.0 T 3 -170.2580679 -0.293865E-05 0.149E-02 1.87 1.0 T 4 -170.2580681 -0.145588E-06 0.748E-03 1.87 1.1 T 5 -170.2580691 -0.105600E-05 0.139E-03 1.87 6.1 T 6 -170.2580692 -0.487963E-07 0.618E-04 1.87 13.7 T 7 -170.2580692 -0.663994E-08 0.504E-04 1.87 16.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.103 sec * total energy : -168.0652986 Eh change -0.5750983E-04 Eh gradient norm : 0.0026058 Eh/α predicted -0.5077242E-04 ( -11.72%) displ. norm : 0.1536864 α lambda -0.5807253E-04 maximum displ.: 0.0686322 α in ANC's #11, #8, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.2571654 -0.170257E+03 0.151E-02 1.88 0.0 T 2 -170.2571633 0.208015E-05 0.226E-02 1.88 1.0 T 3 -170.2571667 -0.331842E-05 0.647E-03 1.88 1.3 T 4 -170.2571660 0.621237E-06 0.541E-03 1.88 1.6 T 5 -170.2571667 -0.676860E-06 0.131E-03 1.88 6.5 T 6 -170.2571668 -0.588032E-07 0.443E-04 1.88 19.1 T 7 -170.2571668 -0.278473E-08 0.464E-04 1.88 18.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.103 sec * total energy : -168.0653438 Eh change -0.4516869E-04 Eh gradient norm : 0.0027245 Eh/α predicted -0.2972503E-04 ( -34.19%) displ. norm : 0.2489106 α lambda -0.1135832E-03 maximum displ.: 0.0935421 α in ANC's #11, #18, #39, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.2578474 -0.170258E+03 0.284E-02 1.89 0.0 T 2 -170.2578414 0.602553E-05 0.439E-02 1.88 1.0 T 3 -170.2578527 -0.113106E-04 0.112E-02 1.88 1.0 T 4 -170.2578492 0.347767E-05 0.962E-03 1.89 1.0 T 5 -170.2578529 -0.370511E-05 0.390E-03 1.89 2.2 T 6 -170.2578532 -0.238848E-06 0.107E-03 1.88 7.9 T 7 -170.2578532 -0.104655E-07 0.613E-04 1.89 13.8 T 8 -170.2578532 -0.253527E-08 0.549E-04 1.89 15.4 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.103 sec * total energy : -168.0653989 Eh change -0.5511987E-04 Eh gradient norm : 0.0032849 Eh/α predicted -0.6031258E-04 ( 9.42%) displ. norm : 0.2101240 α lambda -0.5477039E-04 maximum displ.: 0.0949047 α in ANC's #11, #8, #2, ... * RMSD in coord.: 0.4802581 α energy gain -0.2106281E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0077519887359878E-002 Lowest eigenvalues of input Hessian 0.010000 0.010047 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010104 0.010194 0.010227 0.010256 0.010369 0.010401 0.010477 0.010604 0.010684 0.010733 Highest eigenvalues 1.493690 1.504133 1.504648 1.527722 1.555106 2.249369 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.2565800 -0.170257E+03 0.156E-02 1.89 0.0 T 2 -170.2565792 0.751114E-06 0.145E-02 1.89 1.0 T 3 -170.2565807 -0.149269E-05 0.115E-02 1.89 1.0 T 4 -170.2565801 0.638570E-06 0.515E-03 1.89 1.6 T 5 -170.2565814 -0.135729E-05 0.962E-04 1.89 8.8 T 6 -170.2565815 -0.948799E-08 0.777E-04 1.89 10.9 T 7 -170.2565815 -0.100509E-07 0.203E-04 1.89 41.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0654305 Eh change -0.3160159E-04 Eh gradient norm : 0.0030221 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0324868 α lambda -0.3188473E-04 maximum displ.: 0.0095573 α in ANC's #14, #12, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.2580773 -0.170258E+03 0.614E-03 1.88 0.0 T 2 -170.2580766 0.643575E-06 0.865E-03 1.88 1.0 T 3 -170.2580777 -0.106808E-05 0.278E-03 1.88 3.0 T 4 -170.2580776 0.733192E-07 0.189E-03 1.88 4.5 T 5 -170.2580777 -0.100944E-06 0.104E-03 1.88 8.1 T 6 -170.2580778 -0.228627E-07 0.251E-04 1.88 33.7 T 7 -170.2580778 -0.659696E-09 0.210E-04 1.88 40.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0654541 Eh change -0.2357317E-04 Eh gradient norm : 0.0012368 Eh/α predicted -0.1605449E-04 ( -31.90%) displ. norm : 0.1109367 α lambda -0.3676885E-04 maximum displ.: 0.0305501 α in ANC's #14, #12, #17, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -170.2605527 -0.170261E+03 0.267E-02 1.88 0.0 T 2 -170.2605419 0.107489E-04 0.493E-02 1.88 1.0 T 3 -170.2605597 -0.177985E-04 0.852E-03 1.88 1.0 T 4 -170.2605577 0.207315E-05 0.840E-03 1.88 1.0 T 5 -170.2605602 -0.250120E-05 0.257E-03 1.88 3.3 T 6 -170.2605603 -0.113536E-06 0.121E-03 1.88 7.0 T 7 -170.2605603 -0.372751E-08 0.977E-04 1.88 8.7 T 8 -170.2605603 -0.776384E-08 0.405E-04 1.88 20.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.103 sec * total energy : -168.0654632 Eh change -0.9094350E-05 Eh gradient norm : 0.0032166 Eh/α predicted -0.1848532E-04 ( 103.26%) displ. norm : 0.0529122 α lambda -0.3874816E-04 maximum displ.: 0.0156040 α in ANC's #12, #3, #41, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -170.2603037 -0.170260E+03 0.932E-03 1.88 0.0 T 2 -170.2603026 0.107659E-05 0.103E-02 1.88 1.0 T 3 -170.2603052 -0.258270E-05 0.606E-03 1.88 1.4 T 4 -170.2603050 0.160348E-06 0.341E-03 1.88 2.5 T 5 -170.2603055 -0.458412E-06 0.155E-03 1.88 5.4 T 6 -170.2603055 -0.171518E-07 0.455E-04 1.88 18.6 T 7 -170.2603055 0.124027E-08 0.296E-04 1.88 28.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0654837 Eh change -0.2058454E-04 Eh gradient norm : 0.0027280 Eh/α predicted -0.1942844E-04 ( -5.62%) displ. norm : 0.0262130 α lambda -0.1977460E-04 maximum displ.: 0.0094460 α in ANC's #3, #13, #15, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -170.2590475 -0.170259E+03 0.380E-03 1.88 0.0 T 2 -170.2590473 0.145497E-06 0.400E-03 1.88 2.1 T 3 -170.2590476 -0.248513E-06 0.249E-03 1.88 3.4 T 4 -170.2590476 -0.362871E-08 0.140E-03 1.88 6.0 T 5 -170.2590476 -0.538544E-07 0.398E-04 1.88 21.2 T 6 -170.2590476 -0.268582E-08 0.199E-04 1.88 42.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0654983 Eh change -0.1459868E-04 Eh gradient norm : 0.0011016 Eh/α predicted -0.9894380E-05 ( -32.22%) displ. norm : 0.1119736 α lambda -0.1992458E-04 maximum displ.: 0.0394490 α in ANC's #3, #13, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -170.2572582 -0.170257E+03 0.938E-03 1.88 0.0 T 2 -170.2572582 0.505236E-08 0.780E-03 1.88 1.1 T 3 -170.2572582 0.132670E-07 0.748E-03 1.88 1.1 T 4 -170.2572585 -0.232149E-06 0.159E-03 1.88 5.3 T 5 -170.2572585 -0.400144E-07 0.897E-04 1.88 9.4 T 6 -170.2572585 -0.166220E-07 0.294E-04 1.88 28.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.103 sec * total energy : -168.0655165 Eh change -0.1818988E-04 Eh gradient norm : 0.0018334 Eh/α predicted -0.1002041E-04 ( -44.91%) displ. norm : 0.1299597 α lambda -0.1497903E-04 maximum displ.: 0.0466928 α in ANC's #3, #13, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -170.2571494 -0.170257E+03 0.104E-02 1.88 0.0 T 2 -170.2571492 0.129676E-06 0.101E-02 1.88 1.0 T 3 -170.2571494 -0.168273E-06 0.711E-03 1.88 1.2 T 4 -170.2571495 -0.704069E-07 0.154E-03 1.88 5.5 T 5 -170.2571495 -0.621054E-07 0.895E-04 1.88 9.4 T 6 -170.2571495 -0.464814E-08 0.186E-04 1.88 45.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0655353 Eh change -0.1880306E-04 Eh gradient norm : 0.0019053 Eh/α predicted -0.7556987E-05 ( -59.81%) displ. norm : 0.2770465 α lambda -0.3117971E-04 maximum displ.: 0.1074923 α in ANC's #3, #13, #15, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -170.2576106 -0.170258E+03 0.208E-02 1.88 0.0 T 2 -170.2576104 0.233652E-06 0.162E-02 1.88 1.0 T 3 -170.2576098 0.591913E-06 0.181E-02 1.88 1.0 T 4 -170.2576110 -0.114261E-05 0.221E-03 1.88 3.8 T 5 -170.2576111 -0.183776E-06 0.114E-03 1.88 7.4 T 6 -170.2576112 -0.117450E-07 0.391E-04 1.88 21.6 T 7 -170.2576112 -0.354123E-08 0.251E-04 1.88 33.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0655668 Eh change -0.3151571E-04 Eh gradient norm : 0.0013329 Eh/α predicted -0.1612226E-04 ( -48.84%) displ. norm : 0.2157366 α lambda -0.1957503E-04 maximum displ.: 0.0935564 α in ANC's #3, #13, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -170.2582253 -0.170258E+03 0.164E-02 1.88 0.0 T 2 -170.2582249 0.450101E-06 0.135E-02 1.88 1.0 T 3 -170.2582248 0.445821E-07 0.138E-02 1.88 1.0 T 4 -170.2582254 -0.572888E-06 0.364E-03 1.88 2.3 T 5 -170.2582259 -0.518774E-06 0.884E-04 1.88 9.6 T 6 -170.2582259 -0.980893E-08 0.590E-04 1.88 14.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0655865 Eh change -0.1969090E-04 Eh gradient norm : 0.0010758 Eh/α predicted -0.9995116E-05 ( -49.24%) displ. norm : 0.2347082 α lambda -0.2046633E-04 maximum displ.: 0.1074151 α in ANC's #3, #13, #55, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -170.2587405 -0.170259E+03 0.178E-02 1.88 0.0 T 2 -170.2587399 0.600478E-06 0.164E-02 1.88 1.0 T 3 -170.2587405 -0.585683E-06 0.130E-02 1.88 1.0 T 4 -170.2587407 -0.183841E-06 0.434E-03 1.88 1.9 T 5 -170.2587411 -0.420879E-06 0.935E-04 1.88 9.0 T 6 -170.2587411 -0.217152E-07 0.409E-04 1.88 20.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656074 Eh change -0.2084396E-04 Eh gradient norm : 0.0009110 Eh/α predicted -0.1049048E-04 ( -49.67%) displ. norm : 0.1941257 α lambda -0.1593869E-04 maximum displ.: 0.0967027 α in ANC's #3, #13, #55, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -170.2590580 -0.170259E+03 0.142E-02 1.88 0.0 T 2 -170.2590577 0.322947E-06 0.117E-02 1.88 1.0 T 3 -170.2590577 0.278321E-07 0.110E-02 1.88 1.0 T 4 -170.2590581 -0.417042E-06 0.243E-03 1.88 3.5 T 5 -170.2590583 -0.222232E-06 0.822E-04 1.88 10.3 T 6 -170.2590583 -0.110174E-07 0.236E-04 1.88 35.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656255 Eh change -0.1809180E-04 Eh gradient norm : 0.0008487 Eh/α predicted -0.8103324E-05 ( -55.21%) displ. norm : 0.2495654 α lambda -0.1862498E-04 maximum displ.: 0.1272176 α in ANC's #3, #55, #13, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -170.2586769 -0.170259E+03 0.185E-02 1.88 0.0 T 2 -170.2586764 0.510267E-06 0.156E-02 1.88 1.0 T 3 -170.2586764 0.413570E-07 0.148E-02 1.88 1.0 T 4 -170.2586771 -0.707373E-06 0.302E-03 1.88 2.8 T 5 -170.2586774 -0.290304E-06 0.101E-03 1.88 8.3 T 6 -170.2586774 -0.120011E-07 0.321E-04 1.88 26.3 T 7 -170.2586774 0.506759E-10 0.266E-04 1.88 31.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656445 Eh change -0.1900413E-04 Eh gradient norm : 0.0008994 Eh/α predicted -0.9573183E-05 ( -49.63%) displ. norm : 0.2443795 α lambda 0.2745894E-05 maximum displ.: 0.1245207 α in ANC's #3, #55, #13, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -170.2576556 -0.170258E+03 0.183E-02 1.88 0.0 T 2 -170.2576552 0.422949E-06 0.152E-02 1.88 1.0 T 3 -170.2576551 0.887412E-07 0.146E-02 1.88 1.0 T 4 -170.2576558 -0.706790E-06 0.280E-03 1.88 3.0 T 5 -170.2576561 -0.269706E-06 0.106E-03 1.88 8.0 T 6 -170.2576561 -0.124525E-07 0.330E-04 1.88 25.6 T 7 -170.2576561 -0.353026E-09 0.246E-04 1.88 34.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656399 Eh change 0.4601001E-05 Eh gradient norm : 0.0024450 Eh/α predicted 0.1407031E-05 ( -69.42%) displ. norm : 0.0727677 α lambda -0.2510705E-04 maximum displ.: 0.0295764 α in ANC's #13, #15, #19, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -170.2590039 -0.170259E+03 0.782E-03 1.88 0.0 T 2 -170.2590038 0.130362E-06 0.854E-03 1.88 1.0 T 3 -170.2590041 -0.304054E-06 0.504E-03 1.88 1.7 T 4 -170.2590040 0.555448E-07 0.189E-03 1.88 4.5 T 5 -170.2590042 -0.129905E-06 0.643E-04 1.88 13.1 T 6 -170.2590042 -0.552888E-09 0.339E-04 1.88 24.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656566 Eh change -0.1675745E-04 Eh gradient norm : 0.0013102 Eh/α predicted -0.1262126E-04 ( -24.68%) displ. norm : 0.0858923 α lambda -0.2289608E-04 maximum displ.: 0.0341026 α in ANC's #13, #15, #19, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -170.2595425 -0.170260E+03 0.134E-02 1.88 0.0 T 2 -170.2595417 0.754828E-06 0.193E-02 1.88 1.0 T 3 -170.2595433 -0.155672E-05 0.626E-03 1.88 1.4 T 4 -170.2595430 0.280307E-06 0.369E-03 1.88 2.3 T 5 -170.2595434 -0.377186E-06 0.126E-03 1.88 6.7 T 6 -170.2595434 -0.222244E-07 0.468E-04 1.88 18.1 T 7 -170.2595434 -0.108250E-08 0.308E-04 1.88 27.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.0656716 Eh change -0.1500194E-04 Eh gradient norm : 0.0016026 Eh/α predicted -0.1148989E-04 ( -23.41%) displ. norm : 0.1136683 α lambda -0.1683194E-04 maximum displ.: 0.0528555 α in ANC's #3, #19, #55, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -170.2598431 -0.170260E+03 0.960E-03 1.88 0.0 T 2 -170.2598430 0.721804E-07 0.771E-03 1.88 1.1 T 3 -170.2598429 0.111465E-06 0.875E-03 1.88 1.0 T 4 -170.2598431 -0.213836E-06 0.117E-03 1.88 7.2 T 5 -170.2598432 -0.107077E-06 0.637E-04 1.88 13.3 T 6 -170.2598432 -0.959545E-09 0.238E-04 1.88 35.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0656925 Eh change -0.2083759E-04 Eh gradient norm : 0.0013466 Eh/α predicted -0.8464886E-05 ( -59.38%) displ. norm : 0.4549128 α lambda -0.5049866E-04 maximum displ.: 0.2314403 α in ANC's #3, #55, #19, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -170.2575516 -0.170258E+03 0.351E-02 1.87 0.0 T 2 -170.2575520 -0.381609E-06 0.221E-02 1.87 1.0 T 3 -170.2575454 0.657267E-05 0.334E-02 1.87 1.0 T 4 -170.2575524 -0.700009E-05 0.391E-03 1.87 2.2 T 5 -170.2575526 -0.223580E-06 0.142E-03 1.87 6.0 T 6 -170.2575527 -0.290136E-07 0.638E-04 1.87 13.2 T 7 -170.2575527 -0.962996E-08 0.322E-04 1.87 26.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.104 sec * total energy : -168.0657276 Eh change -0.3510524E-04 Eh gradient norm : 0.0030974 Eh/α predicted -0.2757167E-04 ( -21.46%) displ. norm : 0.0366996 α lambda -0.2023916E-04 maximum displ.: 0.0131772 α in ANC's #12, #13, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -170.2581608 -0.170258E+03 0.508E-03 1.87 0.0 T 2 -170.2581607 0.107843E-06 0.722E-03 1.87 1.2 T 3 -170.2581610 -0.249413E-06 0.253E-03 1.87 3.3 T 4 -170.2581609 0.340820E-07 0.112E-03 1.87 7.6 T 5 -170.2581610 -0.484973E-07 0.667E-04 1.87 12.7 T 6 -170.2581610 -0.108906E-08 0.199E-04 1.87 42.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.103 sec * total energy : -168.0657415 Eh change -0.1390037E-04 Eh gradient norm : 0.0015184 Eh/α predicted -0.1013681E-04 ( -27.08%) displ. norm : 0.1744941 α lambda -0.2119208E-04 maximum displ.: 0.0881495 α in ANC's #3, #55, #19, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -170.2586452 -0.170259E+03 0.142E-02 1.87 0.0 T 2 -170.2586447 0.491730E-06 0.143E-02 1.87 1.0 T 3 -170.2586453 -0.592097E-06 0.980E-03 1.87 1.0 T 4 -170.2586454 -0.130486E-06 0.306E-03 1.87 2.8 T 5 -170.2586456 -0.173647E-06 0.826E-04 1.87 10.2 T 6 -170.2586456 -0.736108E-08 0.376E-04 1.87 22.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0657637 Eh change -0.2220153E-04 Eh gradient norm : 0.0007360 Eh/α predicted -0.1074017E-04 ( -51.62%) displ. norm : 0.3827869 α lambda -0.2507556E-04 maximum displ.: 0.2034573 α in ANC's #3, #55, #56, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -170.2573881 -0.170257E+03 0.297E-02 1.87 0.0 T 2 -170.2573876 0.521037E-06 0.233E-02 1.87 1.0 T 3 -170.2573865 0.105350E-05 0.254E-02 1.87 1.0 T 4 -170.2573887 -0.216909E-05 0.454E-03 1.87 1.9 T 5 -170.2573890 -0.313506E-06 0.105E-03 1.87 8.0 T 6 -170.2573890 -0.995979E-08 0.537E-04 1.87 15.8 T 7 -170.2573890 -0.475879E-08 0.417E-04 1.87 20.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.103 sec * total energy : -168.0657842 Eh change -0.2053516E-04 Eh gradient norm : 0.0022050 Eh/α predicted -0.1335687E-04 ( -34.96%) displ. norm : 0.0653693 α lambda -0.1848182E-04 maximum displ.: 0.0251151 α in ANC's #3, #55, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -170.2583055 -0.170258E+03 0.703E-03 1.88 0.0 T 2 -170.2583052 0.219575E-06 0.100E-02 1.88 1.0 T 3 -170.2583056 -0.387202E-06 0.330E-03 1.88 2.6 T 4 -170.2583056 0.223723E-07 0.187E-03 1.88 4.5 T 5 -170.2583057 -0.489701E-07 0.564E-04 1.88 15.0 T 6 -170.2583057 -0.271478E-08 0.219E-04 1.88 38.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0657981 Eh change -0.1387852E-04 Eh gradient norm : 0.0015152 Eh/α predicted -0.9282756E-05 ( -33.11%) displ. norm : 0.2885777 α lambda -0.2578867E-04 maximum displ.: 0.1390831 α in ANC's #3, #55, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -170.2588130 -0.170259E+03 0.232E-02 1.88 0.0 T 2 -170.2588118 0.114653E-05 0.244E-02 1.88 1.0 T 3 -170.2588133 -0.151225E-05 0.152E-02 1.88 1.0 T 4 -170.2588135 -0.213861E-06 0.517E-03 1.88 1.6 T 5 -170.2588140 -0.408190E-06 0.159E-03 1.88 5.3 T 6 -170.2588140 -0.187085E-07 0.545E-04 1.88 15.5 T 7 -170.2588140 -0.643297E-08 0.192E-04 1.88 43.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658233 Eh change -0.2522289E-04 Eh gradient norm : 0.0011733 Eh/α predicted -0.1337511E-04 ( -46.97%) displ. norm : 0.2853888 α lambda -0.1816472E-04 maximum displ.: 0.1403896 α in ANC's #3, #55, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -170.2579449 -0.170258E+03 0.213E-02 1.88 0.0 T 2 -170.2579449 0.338251E-07 0.139E-02 1.88 1.0 T 3 -170.2579416 0.328974E-05 0.192E-02 1.88 1.0 T 4 -170.2579452 -0.356916E-05 0.417E-03 1.88 2.0 T 5 -170.2579455 -0.367552E-06 0.120E-03 1.88 7.1 T 6 -170.2579455 -0.148858E-07 0.463E-04 1.88 18.3 T 7 -170.2579455 -0.278720E-08 0.298E-04 1.88 28.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658388 Eh change -0.1544976E-04 Eh gradient norm : 0.0022977 Eh/α predicted -0.9412192E-05 ( -39.08%) displ. norm : 0.1250040 α lambda -0.3281628E-04 maximum displ.: 0.0553862 α in ANC's #7, #55, #56, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -170.2589481 -0.170259E+03 0.146E-02 1.88 0.0 T 2 -170.2589468 0.132832E-05 0.232E-02 1.88 1.0 T 3 -170.2589494 -0.257681E-05 0.597E-03 1.88 1.4 T 4 -170.2589490 0.328251E-06 0.443E-03 1.88 1.9 T 5 -170.2589495 -0.415077E-06 0.167E-03 1.88 5.1 T 6 -170.2589495 -0.320487E-07 0.519E-04 1.88 16.3 T 7 -170.2589495 -0.841595E-09 0.524E-04 1.88 16.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658550 Eh change -0.1619356E-04 Eh gradient norm : 0.0017764 Eh/α predicted -0.1666765E-04 ( 2.93%) displ. norm : 0.2313722 α lambda -0.1844431E-04 maximum displ.: 0.1085588 α in ANC's #3, #55, #7, ... * RMSD in coord.: 0.2764249 α energy gain -0.4560748E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0067864718451764E-002 Lowest eigenvalues of input Hessian 0.010000 0.010044 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010101 0.010195 0.010211 0.010258 0.010385 0.010399 0.010478 0.010604 0.010703 0.010749 Highest eigenvalues 1.493472 1.504515 1.505732 1.528101 1.556449 2.254412 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -170.2581991 -0.170258E+03 0.197E-02 1.88 0.0 T 2 -170.2581981 0.100292E-05 0.224E-02 1.88 1.0 T 3 -170.2581999 -0.178778E-05 0.118E-02 1.88 1.0 T 4 -170.2582000 -0.780258E-07 0.327E-03 1.88 2.6 T 5 -170.2582003 -0.268026E-06 0.228E-03 1.88 3.7 T 6 -170.2582003 -0.699738E-07 0.546E-04 1.88 15.5 T 7 -170.2582003 -0.329547E-08 0.376E-04 1.88 22.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658686 Eh change -0.1368377E-04 Eh gradient norm : 0.0021887 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0206938 α lambda -0.1704278E-04 maximum displ.: 0.0059095 α in ANC's #31, #13, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -170.2589315 -0.170259E+03 0.455E-03 1.88 0.0 T 2 -170.2589312 0.342339E-06 0.513E-03 1.88 1.6 T 3 -170.2589318 -0.605780E-06 0.322E-03 1.88 2.6 T 4 -170.2589315 0.248345E-06 0.196E-03 1.88 4.3 T 5 -170.2589318 -0.308174E-06 0.495E-04 1.88 17.1 T 6 -170.2589318 -0.441210E-08 0.291E-04 1.88 29.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658797 Eh change -0.1105268E-04 Eh gradient norm : 0.0009349 Eh/α predicted -0.8588959E-05 ( -22.29%) displ. norm : 0.0471342 α lambda -0.1094623E-04 maximum displ.: 0.0166111 α in ANC's #31, #13, #52, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -170.2597650 -0.170260E+03 0.677E-03 1.87 0.0 T 2 -170.2597638 0.127560E-05 0.892E-03 1.87 1.0 T 3 -170.2597659 -0.212196E-05 0.403E-03 1.87 2.1 T 4 -170.2597654 0.524634E-06 0.264E-03 1.87 3.2 T 5 -170.2597659 -0.577306E-06 0.117E-03 1.87 7.2 T 6 -170.2597660 -0.550257E-07 0.352E-04 1.87 24.0 T 7 -170.2597660 -0.140176E-08 0.278E-04 1.87 30.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658851 Eh change -0.5365235E-05 Eh gradient norm : 0.0015644 Eh/α predicted -0.5479276E-05 ( 2.13%) displ. norm : 0.0557994 α lambda -0.1205278E-04 maximum displ.: 0.0185451 α in ANC's #31, #13, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -170.2597591 -0.170260E+03 0.111E-02 1.87 0.0 T 2 -170.2597564 0.269187E-05 0.183E-02 1.87 1.0 T 3 -170.2597613 -0.491859E-05 0.484E-03 1.87 1.7 T 4 -170.2597606 0.749909E-06 0.416E-03 1.87 2.0 T 5 -170.2597615 -0.925833E-06 0.154E-03 1.87 5.5 T 6 -170.2597615 -0.367746E-07 0.518E-04 1.87 16.3 T 7 -170.2597615 -0.792681E-10 0.381E-04 1.87 22.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.103 sec * total energy : -168.0658904 Eh change -0.5389349E-05 Eh gradient norm : 0.0019983 Eh/α predicted -0.6068600E-05 ( 12.60%) displ. norm : 0.0305766 α lambda -0.1062842E-04 maximum displ.: 0.0090515 α in ANC's #56, #31, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -170.2590048 -0.170259E+03 0.452E-03 1.87 0.0 T 2 -170.2590047 0.117581E-06 0.612E-03 1.87 1.4 T 3 -170.2590050 -0.338453E-06 0.247E-03 1.87 3.4 T 4 -170.2590049 0.137393E-06 0.162E-03 1.87 5.2 T 5 -170.2590050 -0.156332E-06 0.639E-04 1.87 13.2 T 6 -170.2590050 -0.201615E-08 0.282E-04 1.87 30.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659007 Eh change -0.1028187E-04 Eh gradient norm : 0.0006714 Eh/α predicted -0.5317605E-05 ( -48.28%) displ. norm : 0.0605716 α lambda -0.6866005E-05 maximum displ.: 0.0189806 α in ANC's #31, #56, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -170.2586873 -0.170259E+03 0.612E-03 1.87 0.0 T 2 -170.2586871 0.190836E-06 0.741E-03 1.87 1.1 T 3 -170.2586874 -0.341180E-06 0.367E-03 1.87 2.3 T 4 -170.2586873 0.149364E-06 0.206E-03 1.87 4.1 T 5 -170.2586875 -0.179726E-06 0.669E-04 1.87 12.6 T 6 -170.2586875 -0.332483E-08 0.233E-04 1.87 36.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659083 Eh change -0.7520597E-05 Eh gradient norm : 0.0008242 Eh/α predicted -0.3439504E-05 ( -54.27%) displ. norm : 0.1307408 α lambda -0.9998632E-05 maximum displ.: 0.0377152 α in ANC's #56, #31, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -170.2585241 -0.170259E+03 0.115E-02 1.87 0.0 T 2 -170.2585238 0.379770E-06 0.119E-02 1.87 1.0 T 3 -170.2585243 -0.515641E-06 0.801E-03 1.87 1.1 T 4 -170.2585241 0.121279E-06 0.290E-03 1.87 2.9 T 5 -170.2585244 -0.297560E-06 0.931E-04 1.87 9.1 T 6 -170.2585244 -0.517767E-08 0.335E-04 1.87 25.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659180 Eh change -0.9754959E-05 Eh gradient norm : 0.0013361 Eh/α predicted -0.5038213E-05 ( -48.35%) displ. norm : 0.1236833 α lambda -0.8974050E-05 maximum displ.: 0.0382947 α in ANC's #3, #55, #56, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -170.2585851 -0.170259E+03 0.108E-02 1.87 0.0 T 2 -170.2585842 0.868392E-06 0.111E-02 1.87 1.0 T 3 -170.2585852 -0.965934E-06 0.767E-03 1.87 1.1 T 4 -170.2585849 0.231049E-06 0.322E-03 1.87 2.6 T 5 -170.2585855 -0.535829E-06 0.574E-04 1.87 14.7 T 6 -170.2585855 -0.930928E-08 0.346E-04 1.87 24.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659277 Eh change -0.9685950E-05 Eh gradient norm : 0.0013612 Eh/α predicted -0.4518796E-05 ( -53.35%) displ. norm : 0.1724580 α lambda -0.1366460E-04 maximum displ.: 0.0598746 α in ANC's #55, #3, #56, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -170.2589500 -0.170259E+03 0.149E-02 1.87 0.0 T 2 -170.2589484 0.158298E-05 0.133E-02 1.87 1.0 T 3 -170.2589492 -0.750472E-06 0.123E-02 1.87 1.0 T 4 -170.2589497 -0.564760E-06 0.412E-03 1.87 2.1 T 5 -170.2589507 -0.953145E-06 0.649E-04 1.87 13.0 T 6 -170.2589507 -0.154909E-07 0.423E-04 1.87 20.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.104 sec * total energy : -168.0659424 Eh change -0.1469280E-04 Eh gradient norm : 0.0011342 Eh/α predicted -0.6923477E-05 ( -52.88%) displ. norm : 0.2159286 α lambda -0.1775141E-04 maximum displ.: 0.0825181 α in ANC's #55, #3, #49, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -170.2592378 -0.170259E+03 0.180E-02 1.87 0.0 T 2 -170.2592368 0.938132E-06 0.119E-02 1.87 1.0 T 3 -170.2592258 0.110565E-04 0.191E-02 1.87 1.0 T 4 -170.2592378 -0.120490E-04 0.268E-03 1.87 3.2 T 5 -170.2592383 -0.502772E-06 0.835E-04 1.87 10.1 T 6 -170.2592384 -0.559409E-07 0.386E-04 1.87 21.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659609 Eh change -0.1851019E-04 Eh gradient norm : 0.0012639 Eh/α predicted -0.9061294E-05 ( -51.05%) displ. norm : 0.2379854 α lambda -0.2063525E-04 maximum displ.: 0.0972696 α in ANC's #55, #3, #49, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -170.2592829 -0.170259E+03 0.200E-02 1.87 0.0 T 2 -170.2592826 0.301058E-06 0.135E-02 1.87 1.0 T 3 -170.2592777 0.494168E-05 0.218E-02 1.87 1.0 T 4 -170.2592830 -0.530393E-05 0.267E-03 1.87 3.2 T 5 -170.2592835 -0.516833E-06 0.118E-03 1.87 7.2 T 6 -170.2592835 -0.224619E-07 0.527E-04 1.87 16.0 T 7 -170.2592836 -0.817951E-08 0.329E-04 1.87 25.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659825 Eh change -0.2161940E-04 Eh gradient norm : 0.0014561 Eh/α predicted -0.1057848E-04 ( -51.07%) displ. norm : 0.1687309 α lambda -0.1986416E-04 maximum displ.: 0.0677292 α in ANC's #55, #3, #49, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -170.2599479 -0.170260E+03 0.167E-02 1.87 0.0 T 2 -170.2599463 0.165849E-05 0.208E-02 1.87 1.0 T 3 -170.2599487 -0.243198E-05 0.956E-03 1.87 1.0 T 4 -170.2599481 0.597914E-06 0.433E-03 1.87 1.9 T 5 -170.2599489 -0.811231E-06 0.109E-03 1.87 7.7 T 6 -170.2599490 -0.200417E-07 0.634E-04 1.87 13.3 T 7 -170.2599490 -0.111316E-07 0.305E-04 1.87 27.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659991 Eh change -0.1654517E-04 Eh gradient norm : 0.0014202 Eh/α predicted -0.1005884E-04 ( -39.20%) displ. norm : 0.3710637 α lambda -0.2198636E-04 maximum displ.: 0.1537355 α in ANC's #55, #3, #49, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -170.2562216 -0.170256E+03 0.327E-02 1.87 0.0 T 2 -170.2562199 0.162635E-05 0.260E-02 1.87 1.0 T 3 -170.2562168 0.316096E-05 0.304E-02 1.87 1.0 T 4 -170.2562226 -0.579621E-05 0.498E-03 1.87 1.7 T 5 -170.2562242 -0.157874E-05 0.210E-03 1.87 4.0 T 6 -170.2562243 -0.113986E-06 0.107E-03 1.87 7.9 T 7 -170.2562243 -0.258452E-07 0.508E-04 1.87 16.6 T 8 -170.2562243 0.456475E-08 0.386E-04 1.87 21.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.103 sec * total energy : -168.0659655 Eh change 0.3352321E-04 Eh gradient norm : 0.0051971 Eh/α predicted -0.1166665E-04 (-134.80%) displ. norm : 0.1772694 α lambda -0.8187895E-04 maximum displ.: 0.0704786 α in ANC's #55, #3, #49, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -170.2583882 -0.170258E+03 0.160E-02 1.87 0.0 T 2 -170.2583885 -0.339671E-06 0.106E-02 1.87 1.0 T 3 -170.2583866 0.194039E-05 0.163E-02 1.87 1.0 T 4 -170.2583888 -0.219639E-05 0.130E-03 1.87 6.5 T 5 -170.2583888 0.312170E-08 0.124E-03 1.87 6.8 T 6 -170.2583888 -0.957094E-07 0.438E-04 1.87 19.3 T 7 -170.2583889 -0.230250E-08 0.216E-04 1.87 39.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.103 sec * total energy : -168.0660125 Eh change -0.4694873E-04 Eh gradient norm : 0.0013817 Eh/α predicted -0.4222284E-04 ( -10.07%) displ. norm : 0.1038970 α lambda 0.1074664E-04 maximum displ.: 0.0427822 α in ANC's #55, #49, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -170.2598772 -0.170260E+03 0.103E-02 1.87 0.0 T 2 -170.2598774 -0.229029E-06 0.659E-03 1.87 1.3 T 3 -170.2598769 0.580005E-06 0.988E-03 1.87 1.0 T 4 -170.2598775 -0.643338E-06 0.101E-03 1.87 8.4 T 5 -170.2598775 -0.110703E-07 0.910E-04 1.87 9.3 T 6 -170.2598775 -0.814055E-08 0.241E-04 1.87 35.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0660048 Eh change 0.7674119E-05 Eh gradient norm : 0.0020866 Eh/α predicted 0.5396168E-05 ( -29.68%) displ. norm : 0.0510617 α lambda -0.1719587E-04 maximum displ.: 0.0181196 α in ANC's #55, #49, #48, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -170.2593982 -0.170259E+03 0.585E-03 1.87 0.0 T 2 -170.2593983 -0.468315E-07 0.366E-03 1.87 2.3 T 3 -170.2593979 0.344151E-06 0.516E-03 1.87 1.6 T 4 -170.2593983 -0.373347E-06 0.851E-04 1.87 9.9 T 5 -170.2593983 -0.159044E-07 0.411E-04 1.87 20.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.103 sec * total energy : -168.0660174 Eh change -0.1262728E-04 Eh gradient norm : 0.0006745 Eh/α predicted -0.8623402E-05 ( -31.71%) displ. norm : 0.1268084 α lambda -0.1106230E-04 maximum displ.: 0.0448710 α in ANC's #55, #49, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -170.2583023 -0.170258E+03 0.120E-02 1.87 0.0 T 2 -170.2583021 0.132076E-06 0.840E-03 1.87 1.0 T 3 -170.2583004 0.174051E-05 0.117E-02 1.87 1.0 T 4 -170.2583026 -0.216673E-05 0.176E-03 1.87 4.8 T 5 -170.2583027 -0.974859E-07 0.923E-04 1.87 9.2 T 6 -170.2583027 -0.605829E-07 0.390E-04 1.87 21.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.103 sec * total energy : -168.0660227 Eh change -0.5226543E-05 Eh gradient norm : 0.0018187 Eh/α predicted -0.5572909E-05 ( 6.63%) displ. norm : 0.0343198 α lambda -0.4302254E-05 maximum displ.: 0.0142501 α in ANC's #55, #49, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -170.2588263 -0.170259E+03 0.340E-03 1.87 0.0 T 2 -170.2588263 0.124317E-09 0.324E-03 1.87 2.6 T 3 -170.2588263 -0.259396E-07 0.260E-03 1.87 3.3 T 4 -170.2588263 -0.652503E-08 0.472E-04 1.87 17.9 T 5 -170.2588263 -0.161345E-07 0.416E-04 1.87 20.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.103 sec * total energy : -168.0660271 Eh change -0.4452025E-05 Eh gradient norm : 0.0008095 Eh/α predicted -0.2153046E-05 ( -51.64%) displ. norm : 0.0435493 α lambda -0.3897980E-05 maximum displ.: 0.0143865 α in ANC's #16, #19, #23, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 84 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0235363 Eh -14.7692 kcal/mol total RMSD : 0.8265932 a0 0.4374 Å total power (kW/mol): -0.7356488 (step) -2.5858 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 23.897 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 1.461 sec ( 6.114%) ANC generation ... 0 min, 0.078 sec ( 0.327%) coordinate transformation ... 0 min, 0.009 sec ( 0.038%) single point calculation ... 0 min, 22.182 sec ( 92.823%) optimization log ... 0 min, 0.075 sec ( 0.314%) hessian update ... 0 min, 0.012 sec ( 0.050%) rational function ... 0 min, 0.051 sec ( 0.213%) ================ final structure: ================ 140 xtb: 6.5.1 (b24c23e) N -3.17419900330754 -3.41715501356245 2.71639874728491 C -3.30371162060734 -4.30915973272666 1.57482278522856 C -2.60586095198086 -5.62074424926234 1.91501788140503 N -3.15395700843416 -6.08086432029125 3.19614750637926 C -4.32298069038888 -6.94942060604647 3.01491132041403 C -5.30640020273685 -6.60648287284292 4.13332967034155 N -5.58245502495782 -5.17597152905988 4.05490099512026 Mo -3.87853390666709 -4.23064502129785 4.35320292959066 N -2.48287848054754 -4.95355737946938 5.52071206744946 C -1.42988450368272 -5.62473018007755 4.78919089544768 C -2.11764661766596 -6.73940573968407 3.99929592570955 H -0.64163258972364 -6.02709473479020 5.42557721146711 H -0.95993896530904 -4.91758305896404 4.09442848727864 H -2.59302245913467 -7.41511271894513 4.71613633810606 H -1.41903987541738 -7.30859490879309 3.37402674861506 H -6.20943326698389 -7.21132912528501 4.02667020961144 H -4.85072339897678 -6.87442684535273 5.10363082899833 H -4.79643005076391 -6.72920016748231 2.05492523332825 H -4.04539739287351 -8.01034384493813 3.03075910202871 H -2.89395346186450 -3.88058782058764 0.66157347680163 H -4.36760368207719 -4.51083756622761 1.37114146675040 H -1.53512032668301 -5.42800552007939 2.02737830190669 H -2.74009054530508 -6.36753758832594 1.12348493060085 C -1.06057321978994 -0.88211217345092 -3.19090042172189 C -1.67276148208296 -0.68850115802776 -1.80890090094798 C -2.38473475764490 -1.96723881859504 -1.34280530552745 N -3.02847004298943 -1.92671902414498 -0.04174879467272 C -4.13980553715351 -1.00289136172949 0.05286248622666 C -4.90704487343932 -1.29176689447965 1.33780456032220 C -3.98848386292095 -1.09914658360013 2.53968630713852 C -2.75509797791009 -2.02880643735773 2.45471543761010 C -1.72207090231352 -1.64632086190903 3.56219714818056 C -1.37212252930450 -0.14454863604555 3.66902022258778 C 0.12665517548467 -0.09309125026154 3.96721507462438 C 0.67404465687903 -1.26410464230248 3.16009232542031 C -0.35515282163598 -2.36131571804390 3.42801377966028 C -2.10719835098932 -1.77801676320110 1.07013944057235 C -10.34121977129546 0.32311214458938 3.25865683988661 C -9.97866584177824 -0.94180003710732 4.02866224097477 C -8.52964556672822 -1.35306578406773 3.76066957084735 N -8.21830946961518 -2.65381126803010 4.31884167018231 C -8.25903359605377 -2.68109082283591 5.77282344833486 C -7.45271109691205 -3.85003932053425 6.33083656710544 C -7.63165243904808 -5.06553172656751 5.43066792770171 C -7.00056967646167 -4.80288472168433 4.03892872826957 C -7.81643381211771 -5.58397575634013 2.95971926964855 C -9.28858761954590 -5.13576539452323 2.85079072927759 C -9.62681049726384 -5.25031854298462 1.36515610405549 C -8.34080921045933 -4.80086035344457 0.68227501513883 C -7.24548273225354 -5.45254313886614 1.53044772593513 C -7.07382097843566 -3.29127571755305 3.72847251332839 C -1.69457504788784 -10.88597178464716 8.18212588943377 C -2.04308122375475 -9.41775541024400 8.39571939592895 C -2.75309164158289 -8.83875100982905 7.16198065306429 N -3.18225005246800 -7.45060216922238 7.23608544425232 C -4.31463962593001 -7.25123481950302 8.13815712359634 C -4.41116747108614 -5.78896363110900 8.57024350217744 C -3.98753436599316 -4.87945166813013 7.42335359958657 C -2.51609740697486 -5.09585538965425 6.97904445582113 C -1.62080314977056 -3.97480752797491 7.57940102413034 C -1.72176515680304 -3.72484897811235 9.08774684286292 C -0.58763365720765 -2.73211524638815 9.35033805617667 C 0.51757219368043 -3.10348118273130 8.34413389715673 C -0.10681792339772 -4.13961723496582 7.39490003888173 C -2.10878616008048 -6.50404652838878 7.48534518956921 H -0.55644894030417 0.02552060917213 -3.51519296338666 H -1.83090009061335 -1.12425528470947 -3.92015629089159 H -0.33373712483830 -1.69192165918046 -3.17913818271084 H -2.38662415761022 0.13660915445720 -1.84449367921666 H -0.88418424769932 -0.42503754106557 -1.10107749998404 H -3.15847213741308 -2.22493125012810 -2.07251558889532 H -1.65766427705570 -2.78635443225440 -1.32717613362329 H -3.80801796794328 0.04968034848865 0.06092682558250 H -4.78427216137417 -1.15216094035051 -0.81640507151811 H -5.76035156942498 -0.61674746623805 1.41319703973394 H -5.27517994815994 -2.31770224013470 1.31402013161741 H -3.66192520007256 -0.05970183406309 2.55991760852348 H -4.53411184597640 -1.30262446820700 3.46244156137867 H -2.17281678728703 -1.97095255612706 4.50705378324083 H -1.55462190996070 0.37273121108259 2.72781150067321 H -1.95628723320149 0.35693973052851 4.43963066273013 H 0.56996961234549 0.86138539871279 3.68718919206053 H 0.30841704727331 -0.25674484238412 5.03027902553710 H 0.70039190081011 -1.00625578160060 2.10084669432462 H 1.67774274460770 -1.55490877405049 3.46677673707238 H -0.11087841542409 -2.83681752963913 4.37813885284193 H -0.35534882857978 -3.12596900321174 2.65404502592977 H -1.27405788191880 -2.46343311970911 0.90543759172219 H -1.69521652807356 -0.75923681657569 1.10022571016366 H -9.68698489051731 1.14491751851139 3.54270153909756 H -10.24612369607265 0.16347126262528 2.18670540168366 H -11.36690954527079 0.61448642812014 3.47091863135540 H -10.12606250926670 -0.76594701721186 5.09460157424668 H -10.63786630571184 -1.75724948542291 3.72628740828474 H -7.85202624213956 -0.57571648311374 4.15544612245060 H -8.38337230433686 -1.40559352675340 2.67883181125299 H -9.30792531002130 -2.78361726049820 6.06961214457786 H -7.87818726806098 -1.73742081636971 6.19336379629658 H -6.39666115446372 -3.57965859534733 6.38547407943526 H -7.79815819869116 -4.07166219093487 7.34082238372537 H -7.16923862221684 -5.94440189210220 5.88258653725169 H -8.69654140795144 -5.26280485759819 5.32026385670291 H -7.82400292999099 -6.63938676222047 3.24246129348862 H -9.94798764655620 -5.75722625786853 3.45521219034507 H -9.39340177236583 -4.10352064471350 3.17836420060992 H -9.84292599378984 -6.28805588337227 1.10378445300471 H -10.48663222483557 -4.64214386858919 1.08860536164042 H -8.26656832589186 -3.71299559252525 0.72105831306437 H -8.28922099919205 -5.10652326544788 -0.36206154936719 H -6.32660080058066 -4.86509403471802 1.51999734738487 H -7.02213390738547 -6.44208731868064 1.12937967100738 H -6.10901376814694 -2.83522596006568 4.05048201118311 H -7.14187019844429 -3.15038974782279 2.64988800657089 H -2.59422674551414 -11.47217616469187 8.00640543626421 H -1.19106691975222 -11.28832044214175 9.05819989376991 H -1.03516686240111 -11.00442758720714 7.32462684631652 H -2.68396569994206 -9.32830035311204 9.27490331671412 H -1.12807407230424 -8.85450067139203 8.59080102077121 H -2.07561768047141 -8.93469167703754 6.30639129738272 H -3.64458519521730 -9.43742740175056 6.95124377174485 H -4.24895310379447 -7.88697257221083 9.03201296411259 H -5.21979468745073 -7.54548406655309 7.59298016498974 H -3.78520504717141 -5.60796405158020 9.44302656609720 H -5.43909372013273 -5.56347713995481 8.85483949185861 H -4.63545361598119 -5.11082354434908 6.56412197349038 H -4.14856788713510 -3.83678571102795 7.69626401809889 H -1.92803955223742 -3.05247969313399 7.06720466577090 H -1.53053441705133 -4.64556531025127 9.63938865734051 H -2.68549057339349 -3.32557111797116 9.39559686258985 H -0.93896348449808 -1.71524255262000 9.16774465519847 H -0.23810221368909 -2.78155295808674 10.38108659882802 H 1.39147274919541 -3.51681183571407 8.84723305666914 H 0.84567573592210 -2.22077818474830 7.79538840037035 H 0.19707640626320 -5.14112008682685 7.69924233423805 H 0.20902604016044 -3.97973600508341 6.36622090936045 H -1.86435532104822 -6.42879064572984 8.55278389750430 H -1.21703283765007 -6.87489645175523 6.98374018196978 N -4.21003681835597 -2.78769720982354 5.31732991401928 N -4.42856965977313 -1.88343084354905 6.10612799439524 H -3.95610671781882 -0.98690153361728 5.96112569845589 Bond Distances (Angstroems) --------------------------- N1-C2=1.4545 N1-Mo8=1.9588 N1-C31=1.4736 C2-N1=1.4545 C2-C3=1.5241 C2-Mo8=2.8383 C2-H20=1.0889 C2-H21=1.1018 C3-C2=1.5241 C3-N4=1.4675 C3-H22=1.0937 C3-H23=1.0965 N4-C3=1.4675 N4-C5=1.4676 N4-Mo8=2.2994 N4-C11=1.4672 C5-N4=1.4676 C5-C6=1.5283 C5-H18=1.0928 C5-H19=1.0968 C6-C5=1.5283 C6-N7=1.4590 C6-Mo8=2.7806 C6-H16=1.0921 C6-H17=1.1050 N7-C6=1.4590 N7-Mo8=1.9713 N7-C45=1.4665 Mo8-N1=1.9588 Mo8-C2=2.8383 Mo8-N4=2.2994 Mo8-C6=2.7806 Mo8-N7=1.9713 Mo8-N9=1.9579 Mo8-C10=2.8512 Mo8-N138=1.7668 N9-Mo8=1.9579 N9-C10=1.4472 N9-C59=1.4656 C10-Mo8=2.8512 C10-N9=1.4472 C10-C11=1.5295 C10-H12=1.0901 C10-H13=1.0971 C11-N4=1.4672 C11-C10=1.5295 C11-H14=1.0938 C11-H15=1.0968 H12-C10=1.0901 H13-C10=1.0971 H14-C11=1.0938 H15-C11=1.0968 H16-C6=1.0921 H17-C6=1.1050 H18-C5=1.0928 H19-C5=1.0968 H20-C2=1.0889 H21-C2=1.1018 H22-C3=1.0937 H23-C3=1.0965 C24-C25=1.5239 C24-H66=1.0877 C24-H67=1.0880 C24-H68=1.0882 C25-C24=1.5239 C25-C26=1.5360 C25-H69=1.0916 C25-H70=1.0919 C26-C25=1.5360 C26-N27=1.4522 C26-H71=1.0943 C26-H72=1.0954 N27-C26=1.4522 N27-C28=1.4483 N27-C37=1.4516 C28-N27=1.4483 C28-C29=1.5242 C28-H73=1.1037 C28-H74=1.0924 C29-C28=1.5242 C29-C30=1.5249 C29-H75=1.0906 C29-H76=1.0902 C30-C29=1.5249 C30-C31=1.5468 C30-H77=1.0897 C30-H78=1.0911 C31-N1=1.4736 C31-C30=1.5468 C31-C32=1.5620 C31-C37=1.5491 C32-C31=1.5620 C32-C33=1.5457 C32-C36=1.5484 C32-H79=1.0960 C33-C32=1.5457 C33-C34=1.5290 C33-H80=1.0894 C33-H81=1.0893 C34-C33=1.5290 C34-C35=1.5239 C34-H82=1.0890 C34-H83=1.0908 C35-C34=1.5239 C35-C36=1.5280 C35-H84=1.0905 C35-H85=1.0891 C36-C32=1.5484 C36-C35=1.5280 C36-H86=1.0902 C36-H87=1.0880 C37-N27=1.4516 C37-C31=1.5491 C37-H88=1.0914 C37-H89=1.0993 C38-C39=1.5246 C38-H90=1.0881 C38-H91=1.0879 C38-H92=1.0872 C39-C38=1.5246 C39-C40=1.5299 C39-H93=1.0904 C39-H94=1.0913 C40-C39=1.5299 C40-N41=1.4493 C40-H95=1.1042 C40-H96=1.0929 N41-C40=1.4493 N41-C42=1.4548 N41-C51=1.4369 C42-N41=1.4548 C42-C43=1.5258 C42-H97=1.0949 C42-H98=1.1011 C43-C42=1.5258 C43-C44=1.5231 C43-H99=1.0915 C43-H100=1.0902 C44-C43=1.5231 C44-C45=1.5505 C44-H101=1.0911 C44-H102=1.0886 C45-N7=1.4665 C45-C44=1.5505 C45-C46=1.5622 C45-C51=1.5449 C46-C45=1.5622 C46-C47=1.5427 C46-C50=1.5447 C46-H103=1.0927 C47-C46=1.5427 C47-C48=1.5279 C47-H104=1.0892 C47-H105=1.0880 C48-C47=1.5279 C48-C49=1.5239 C48-H106=1.0918 C48-H107=1.0889 C49-C48=1.5239 C49-C50=1.5310 C49-H108=1.0911 C49-H109=1.0894 C50-C46=1.5447 C50-C49=1.5310 C50-H110=1.0907 C50-H111=1.0908 C51-N41=1.4369 C51-C45=1.5449 C51-H112=1.1147 C51-H113=1.0899 C52-C53=1.5241 C52-H114=1.0881 C52-H115=1.0876 C52-H116=1.0882 C53-C52=1.5241 C53-C54=1.5367 C53-H117=1.0916 C53-H118=1.0920 C54-C53=1.5367 C54-N55=1.4549 C54-H119=1.0955 C54-H120=1.0943 N55-C54=1.4549 N55-C56=1.4614 N55-C65=1.4527 C56-N55=1.4614 C56-C57=1.5278 C56-H121=1.0988 C56-H122=1.0969 C57-C56=1.5278 C57-C58=1.5238 C57-H123=1.0892 C57-H124=1.0902 C58-C57=1.5238 C58-C59=1.5522 C58-H125=1.1007 C58-H126=1.0898 C59-N9=1.4656 C59-C58=1.5522 C59-C60=1.5552 C59-C65=1.5509 C60-C59=1.5552 C60-C61=1.5322 C60-C64=1.5341 C60-H127=1.0988 C61-C60=1.5322 C61-C62=1.5299 C61-H128=1.0902 C61-H129=1.0876 C62-C61=1.5299 C62-C63=1.5401 C62-H130=1.0912 C62-H131=1.0895 C63-C62=1.5401 C63-C64=1.5377 C63-H132=1.0898 C63-H133=1.0899 C64-C60=1.5341 C64-C63=1.5377 C64-H134=1.0899 C64-H135=1.0879 C65-N55=1.4527 C65-C59=1.5509 C65-H136=1.0976 C65-H137=1.0883 H66-C24=1.0877 H67-C24=1.0880 H68-C24=1.0882 H69-C25=1.0916 H70-C25=1.0919 H71-C26=1.0943 H72-C26=1.0954 H73-C28=1.1037 H74-C28=1.0924 H75-C29=1.0906 H76-C29=1.0902 H77-C30=1.0897 H78-C30=1.0911 H79-C32=1.0960 H80-C33=1.0894 H81-C33=1.0893 H82-C34=1.0890 H83-C34=1.0908 H84-C35=1.0905 H85-C35=1.0891 H86-C36=1.0902 H87-C36=1.0880 H88-C37=1.0914 H89-C37=1.0993 H90-C38=1.0881 H91-C38=1.0879 H92-C38=1.0872 H93-C39=1.0904 H94-C39=1.0913 H95-C40=1.1042 H96-C40=1.0929 H97-C42=1.0949 H98-C42=1.1011 H99-C43=1.0915 H100-C43=1.0902 H101-C44=1.0911 H102-C44=1.0886 H103-C46=1.0927 H104-C47=1.0892 H105-C47=1.0880 H106-C48=1.0918 H107-C48=1.0889 H108-C49=1.0911 H109-C49=1.0894 H110-C50=1.0907 H111-C50=1.0908 H112-C51=1.1147 H113-C51=1.0899 H114-C52=1.0881 H115-C52=1.0876 H116-C52=1.0882 H117-C53=1.0916 H118-C53=1.0920 H119-C54=1.0955 H120-C54=1.0943 H121-C56=1.0988 H122-C56=1.0969 H123-C57=1.0892 H124-C57=1.0902 H125-C58=1.1007 H126-C58=1.0898 H127-C60=1.0988 H128-C61=1.0902 H129-C61=1.0876 H130-C62=1.0912 H131-C62=1.0895 H132-C63=1.0898 H133-C63=1.0899 H134-C64=1.0899 H135-C64=1.0879 H136-C65=1.0976 H137-C65=1.0883 N138-Mo8=1.7668 N138-N139=1.2197 N139-N138=1.2197 N139-H140=1.0237 H140-N139=1.0237 C H Rav=1.0924 sigma=0.0048 Rmin=1.0872 Rmax=1.1147 84 C C Rav=1.5359 sigma=0.0115 Rmin=1.5231 Rmax=1.5622 39 N H Rav=1.0237 sigma=0.0000 Rmin=1.0237 Rmax=1.0237 1 N C Rav=1.4573 sigma=0.0092 Rmin=1.4369 Rmax=1.4736 18 N N Rav=1.2197 sigma=0.0000 Rmin=1.2197 Rmax=1.2197 1 Mo C Rav=2.8234 sigma=0.0307 Rmin=2.7806 Rmax=2.8512 3 Mo N Rav=1.9908 sigma=0.1720 Rmin=1.7668 Rmax=2.2994 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.66 C31-N1-C2=117.63 C31-N1-Mo8=129.93 C3-C2-N1=108.17 Mo8-C2-N1= 39.90 Mo8-C2-C3= 84.15 H20-C2-N1=112.54 H20-C2-C3=110.71 H20-C2-Mo8=152.42 H21-C2-N1=110.08 H21-C2-C3=109.02 H21-C2-Mo8= 89.45 H21-C2-H20=106.28 N4-C3-C2=107.08 H22-C3-C2=108.63 H22-C3-N4=109.34 H23-C3-C2=111.65 H23-C3-N4=111.77 H23-C3-H22=108.30 C5-N4-C3=112.04 Mo8-N4-C3=107.74 Mo8-N4-C5=106.70 C11-N4-C3=110.78 C11-N4-C5=111.38 C11-N4-Mo8=107.96 C6-C5-N4=106.82 H18-C5-N4=109.53 H18-C5-C6=108.59 H19-C5-N4=111.66 H19-C5-C6=111.68 H19-C5-H18=108.50 N7-C6-C5=107.60 Mo8-C6-C5= 85.36 Mo8-C6-N7= 42.58 H16-C6-C5=109.65 H16-C6-N7=112.42 H16-C6-Mo8=154.90 H17-C6-C5=108.84 H17-C6-N7=111.28 H17-C6-Mo8= 85.76 H17-C6-H16=107.01 Mo8-N7-C6=107.37 C45-N7-C6=115.66 C45-N7-Mo8=135.69 C2-Mo8-N1= 28.44 N4-Mo8-N1= 78.49 N4-Mo8-C2= 54.64 C6-Mo8-N1=118.26 C6-Mo8-C2= 90.17 C6-Mo8-N4= 55.56 N7-Mo8-N1=112.55 N7-Mo8-C2= 90.78 N7-Mo8-N4= 79.07 N7-Mo8-C6= 30.05 N9-Mo8-N1=113.28 N9-Mo8-C2=115.41 N9-Mo8-N4= 77.19 N9-Mo8-C6= 95.61 N9-Mo8-N7=121.96 C10-Mo8-N1= 91.26 C10-Mo8-C2= 87.84 C10-Mo8-N4= 54.05 C10-Mo8-C6= 92.02 C10-Mo8-N7=122.07 C10-Mo8-N9= 27.89 N138-Mo8-N1=100.62 N138-Mo8-C2=126.50 N138-Mo8-N4=172.26 N138-Mo8-C6=130.14 N138-Mo8-N7=108.18 N138-Mo8-N9= 96.31 N138-Mo8-C10=118.49 C10-N9-Mo8=112.86 C59-N9-Mo8=127.81 C59-N9-C10=118.32 N9-C10-Mo8= 39.25 C11-C10-Mo8= 83.75 C11-C10-N9=105.77 H12-C10-Mo8=152.97 H12-C10-N9=113.72 H12-C10-C11=110.96 H13-C10-Mo8= 87.47 H13-C10-N9=109.44 H13-C10-C11=109.59 H13-C10-H12=107.33 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=304.04 C3-C2-N1-C31=133.14 Mo8-C2-N1-C31=189.09 H20-C2-N1-Mo8=181.42 H20-C2-N1-C31= 10.51 H21-C2-N1-Mo8= 63.06 H21-C2-N1-C31=252.15 N4-C3-C2-N1= 52.63 N4-C3-C2-Mo8= 20.34 N4-C3-C2-H20=176.37 N4-C3-C2-H21=292.95 H22-C3-C2-N1=294.65 H22-C3-C2-Mo8=262.35 H22-C3-C2-H20= 58.39 H22-C3-C2-H21=174.96 H23-C3-C2-N1=175.28 H23-C3-C2-Mo8=142.99 H23-C3-C2-H20=299.02 H23-C3-C2-H21= 55.59 C5-N4-C3-C2= 90.44 C5-N4-C3-H22=207.96 C5-N4-C3-H23=327.87 Mo8-N4-C3-C2=333.37 Mo8-N4-C3-H22= 90.90 Mo8-N4-C3-H23=210.81 C11-N4-C3-C2=215.49 C11-N4-C3-H22=333.02 C11-N4-C3-H23= 92.93 C6-C5-N4-C3=217.88 C6-C5-N4-Mo8=335.57 C6-C5-N4-C11= 93.16 H18-C5-N4-C3=335.32 H18-C5-N4-Mo8= 93.00 H18-C5-N4-C11=210.59 H19-C5-N4-C3= 95.52 H19-C5-N4-Mo8=213.21 H19-C5-N4-C11=330.80 N7-C6-C5-N4= 55.98 N7-C6-C5-H18=297.93 N7-C6-C5-H19=178.33 Mo8-C6-C5-N4= 19.19 Mo8-C6-C5-H18=261.14 Mo8-C6-C5-H19=141.54 H16-C6-C5-N4=178.54 H16-C6-C5-H18= 60.49 H16-C6-C5-H19=300.89 H17-C6-C5-N4=295.28 H17-C6-C5-H18=177.23 H17-C6-C5-H19= 57.63 Mo8-N7-C6-C5=298.07 Mo8-N7-C6-H16=177.24 Mo8-N7-C6-H17= 57.23 C45-N7-C6-C5=128.98 C45-N7-C6-Mo8=190.90 C45-N7-C6-H16= 8.14 C45-N7-C6-H17=248.13 C2-Mo8-N1-C31=169.48 N4-Mo8-N1-C2= 30.25 N4-Mo8-N1-C31=199.73 C6-Mo8-N1-C2=350.13 C6-Mo8-N1-C31=159.61 N7-Mo8-N1-C2=317.36 N7-Mo8-N1-C31=126.84 N9-Mo8-N1-C2=100.74 N9-Mo8-N1-C31=270.22 C10-Mo8-N1-C2= 83.11 C10-Mo8-N1-C31=252.59 N138-Mo8-N1-C2=202.42 N138-Mo8-N1-C31= 11.90 N1-Mo8-N4-C3=359.27 N1-Mo8-N4-C5=238.79 N1-Mo8-N4-C11=118.96 C2-Mo8-N4-C3= 16.38 C2-Mo8-N4-C5=255.90 C2-Mo8-N4-C11=136.07 C6-Mo8-N4-C3=135.78 C6-Mo8-N4-C5= 15.30 C6-Mo8-N4-C11=255.47 N7-Mo8-N4-C3=115.25 N7-Mo8-N4-C5=354.76 N7-Mo8-N4-C11=234.94 N9-Mo8-N4-C3=241.89 N9-Mo8-N4-C5=121.40 N9-Mo8-N4-C11= 1.57 C10-Mo8-N4-C3=259.16 C10-Mo8-N4-C5=138.68 C10-Mo8-N4-C11= 18.85 N138-Mo8-N4-C3=275.16 N138-Mo8-N4-C5=154.67 N138-Mo8-N4-C11= 34.85 N1-Mo8-N7-C6=107.81 N1-Mo8-N7-C45=273.68 C2-Mo8-N7-C6= 88.99 C2-Mo8-N7-C45=254.86 N4-Mo8-N7-C6= 35.29 N4-Mo8-N7-C45=201.16 C6-Mo8-N7-C45=165.87 N9-Mo8-N7-C6=328.03 N9-Mo8-N7-C45=133.90 C10-Mo8-N7-C6= 1.05 C10-Mo8-N7-C45=166.92 N138-Mo8-N7-C6=218.08 N138-Mo8-N7-C45= 23.95 C10-N9-Mo8-N1=319.64 C10-N9-Mo8-C2=350.84 C10-N9-Mo8-N4= 30.94 C10-N9-Mo8-C6= 83.70 C10-N9-Mo8-N7= 99.16 C10-N9-Mo8-N138=215.20 C59-N9-Mo8-N1=151.47 C59-N9-Mo8-C2=182.67 C59-N9-Mo8-N4=222.76 C59-N9-Mo8-C6=275.53 C59-N9-Mo8-N7=290.99 C59-N9-Mo8-C10=191.83 C59-N9-Mo8-N138= 47.03 Mo8-C10-N9-C59=169.40 C11-C10-N9-Mo8=301.63 C11-C10-N9-C59=111.03 H12-C10-N9-Mo8=179.62 H12-C10-N9-C59=349.02 H13-C10-N9-Mo8= 59.61 H13-C10-N9-C59=229.01 CMA Distance (Angstroems) --------------------------- R(CMA): 1.9877 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 196 : : # electrons 315 : : 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 -170.2588263 -0.170259E+03 0.141E-04 1.87 0.0 T 2 -170.2588263 0.681950E-09 0.260E-04 1.87 32.5 T 3 -170.2588263 -0.152758E-08 0.657E-05 1.87 128.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7131236 -19.4051 ... ... ... ... 152 2.0000 -0.3947989 -10.7430 153 2.0000 -0.3796871 -10.3318 154 2.0000 -0.3753710 -10.2144 155 2.0000 -0.3679816 -10.0133 156 2.0000 -0.3670989 -9.9893 157 1.9999 -0.3653499 -9.9417 158 1.0001 -0.3480445 -9.4708 (HOMO) 159 -0.2792199 -7.5980 (LUMO) 160 -0.2611741 -7.1069 161 -0.2171287 -5.9084 162 -0.2016592 -5.4874 163 -0.1043209 -2.8387 ... ... ... 310 2.0329868 55.3204 ------------------------------------------------------------- HL-Gap 0.0688247 Eh 1.8728 eV Fermi-level -0.3351172 Eh -9.1190 eV SCC (total) 0 d, 0 h, 0 min, 0.189 sec SCC setup ... 0 min, 0.004 sec ( 2.097%) Dispersion ... 0 min, 0.005 sec ( 2.702%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.017 sec ( 9.038%) iterations ... 0 min, 0.057 sec ( 30.108%) molecular gradient ... 0 min, 0.103 sec ( 54.817%) printout ... 0 min, 0.002 sec ( 1.004%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.066027120281 Eh :: :: total w/o Gsasa/hb -168.022038118620 Eh :: :: gradient norm 0.000811494716 Eh/a0 :: :: HOMO-LUMO gap 1.872814248590 eV :: ::.................................................:: :: SCC energy -170.258826313382 Eh :: :: -> isotropic ES 0.122570333629 Eh :: :: -> anisotropic ES 0.022537654217 Eh :: :: -> anisotropic XC 0.105686382614 Eh :: :: -> dispersion -0.187936353286 Eh :: :: -> Gsolv -0.078404474052 Eh :: :: -> Gelec -0.034415472392 Eh :: :: -> Gsasa -0.048512881532 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.179649095358 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00081 estimated CPU time 143.34 min estimated wall time 11.95 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 13.55 16.41 19.31 24.58 25.60 32.43 eigval : 33.66 40.10 41.86 45.61 49.09 55.03 eigval : 58.31 64.03 68.20 71.36 74.79 75.92 eigval : 76.85 83.10 83.92 89.33 92.36 95.32 eigval : 106.36 109.64 112.69 116.47 120.21 124.59 eigval : 137.43 149.07 153.66 158.90 164.59 171.93 eigval : 178.35 184.67 188.83 193.28 203.09 213.90 eigval : 226.68 228.02 229.18 235.53 237.40 243.10 eigval : 246.40 252.98 256.32 262.95 270.24 279.76 eigval : 288.32 294.06 297.19 301.80 306.62 314.99 eigval : 317.22 332.98 337.72 338.80 348.98 354.56 eigval : 356.09 361.12 369.52 376.23 378.04 393.22 eigval : 397.71 401.91 403.78 407.85 417.48 430.13 eigval : 439.73 449.88 454.53 470.13 476.31 480.16 eigval : 485.18 508.87 513.02 523.62 533.47 541.40 eigval : 545.40 562.65 568.85 574.32 581.07 595.96 eigval : 598.89 599.03 617.64 619.26 621.69 639.12 eigval : 650.57 654.67 659.31 752.53 766.22 776.19 eigval : 779.43 782.48 790.06 797.82 811.49 839.66 eigval : 842.89 844.73 845.76 848.65 861.74 866.76 eigval : 868.19 872.63 875.96 877.25 880.28 901.18 eigval : 901.71 901.78 907.90 909.44 914.72 916.40 eigval : 923.83 928.49 929.69 936.31 940.43 947.65 eigval : 952.96 954.42 956.35 959.18 963.93 967.56 eigval : 968.53 977.09 979.00 980.64 983.18 985.88 eigval : 990.32 993.27 994.52 1000.86 1001.71 1007.08 eigval : 1012.44 1016.99 1024.26 1033.76 1037.34 1045.70 eigval : 1049.64 1050.32 1057.53 1060.02 1061.79 1063.49 eigval : 1065.93 1076.32 1078.77 1082.06 1085.41 1086.68 eigval : 1089.35 1090.00 1091.02 1097.34 1099.56 1101.14 eigval : 1103.19 1105.13 1105.55 1106.35 1107.54 1109.84 eigval : 1111.62 1118.35 1119.63 1123.63 1124.68 1129.57 eigval : 1132.61 1134.62 1136.87 1139.16 1142.89 1144.76 eigval : 1147.97 1150.95 1162.16 1164.69 1165.58 1166.55 eigval : 1168.61 1171.38 1174.61 1176.46 1182.93 1184.76 eigval : 1190.71 1195.35 1198.37 1201.62 1204.02 1205.73 eigval : 1206.86 1212.53 1213.66 1215.94 1222.77 1223.82 eigval : 1224.98 1225.06 1226.18 1227.24 1229.95 1236.94 eigval : 1239.79 1241.97 1246.52 1252.20 1255.70 1257.78 eigval : 1261.58 1266.00 1267.62 1271.76 1275.26 1282.45 eigval : 1286.38 1288.53 1289.83 1293.49 1293.78 1296.08 eigval : 1298.64 1298.99 1299.17 1301.21 1302.06 1303.86 eigval : 1304.09 1305.50 1308.43 1310.48 1312.74 1314.55 eigval : 1315.06 1317.55 1321.13 1322.34 1322.57 1324.67 eigval : 1325.87 1327.36 1329.82 1332.25 1333.44 1334.47 eigval : 1335.85 1336.56 1338.60 1339.60 1343.54 1349.25 eigval : 1351.73 1357.77 1361.15 1361.55 1363.47 1366.73 eigval : 1378.37 1415.48 1416.16 1416.34 1449.24 1454.66 eigval : 1457.34 1461.35 1462.61 1464.71 1465.71 1467.74 eigval : 1471.05 1471.30 1474.37 1476.45 1477.68 1479.07 eigval : 1481.30 1481.48 1483.42 1484.19 1486.05 1486.72 eigval : 1487.27 1488.25 1489.73 1490.51 1491.32 1491.80 eigval : 1492.59 1493.24 1496.03 1496.80 1499.33 1499.47 eigval : 1500.11 1500.39 1500.55 1500.73 1500.96 1503.17 eigval : 1506.33 1506.86 1511.99 1516.42 1711.45 2685.35 eigval : 2805.66 2809.17 2814.64 2834.98 2846.18 2858.08 eigval : 2865.55 2866.77 2884.45 2891.28 2907.68 2912.77 eigval : 2915.02 2915.42 2917.83 2920.19 2926.55 2930.13 eigval : 2935.13 2939.34 2947.46 2950.32 2960.64 2961.69 eigval : 2966.93 2970.36 2970.46 2970.96 2972.06 2972.83 eigval : 2972.96 2974.84 2977.77 2977.83 2980.01 2982.22 eigval : 2982.33 2982.48 2983.28 2983.87 2984.85 2985.53 eigval : 2986.00 2986.62 2987.18 2987.82 2988.77 2989.30 eigval : 2990.33 2990.98 2995.45 2997.72 2998.36 2998.54 eigval : 2998.62 2999.55 2999.88 3000.59 3001.15 3002.57 eigval : 3004.26 3005.07 3006.41 3008.20 3009.21 3011.61 eigval : 3013.13 3013.69 3015.93 3017.37 3020.13 3021.35 eigval : 3022.79 3025.12 3025.64 3026.84 3027.43 3028.12 eigval : 3028.51 3030.72 3035.78 3037.29 3040.11 3151.82 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7131238 -19.4051 ... ... ... ... 146 2.0000 -0.4333830 -11.7930 147 2.0000 -0.4323032 -11.7636 148 2.0000 -0.4306513 -11.7186 149 2.0000 -0.4299196 -11.6987 150 2.0000 -0.4275127 -11.6332 151 2.0000 -0.3981395 -10.8339 152 2.0000 -0.3947992 -10.7430 153 2.0000 -0.3796873 -10.3318 154 2.0000 -0.3753713 -10.2144 155 2.0000 -0.3679811 -10.0133 156 2.0000 -0.3670991 -9.9893 157 1.9999 -0.3653499 -9.9417 158 1.0001 -0.3480450 -9.4708 (HOMO) 159 -0.2792204 -7.5980 (LUMO) 160 -0.2611745 -7.1069 161 -0.2171291 -5.9084 162 -0.2016596 -5.4874 163 -0.1043211 -2.8387 164 -0.0587299 -1.5981 165 -0.0320006 -0.8708 166 -0.0226482 -0.6163 167 -0.0201868 -0.5493 168 -0.0130958 -0.3564 169 -0.0086303 -0.2348 ... ... ... 310 2.0329861 55.3204 ------------------------------------------------------------- HL-Gap 0.0688246 Eh 1.8728 eV Fermi-level -0.3351176 Eh -9.1190 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.251 26.538 7.651 2 6 C 3.952 -0.006 20.610 6.451 3 6 C 3.799 -0.009 20.739 6.484 4 7 N 3.500 -0.118 23.553 7.208 5 6 C 3.804 -0.010 20.750 6.485 6 6 C 4.022 0.010 20.331 6.405 7 7 N 2.678 -0.273 27.047 7.724 8 42 Mo 5.178 0.477 365.506 39.321 9 7 N 2.684 -0.261 26.766 7.684 10 6 C 3.940 0.007 20.394 6.417 11 6 C 3.802 -0.011 20.766 6.488 12 1 H 0.925 0.061 2.188 2.313 13 1 H 0.924 0.066 2.127 2.281 14 1 H 0.924 0.077 2.012 2.218 15 1 H 0.924 0.059 2.212 2.326 16 1 H 0.924 0.061 2.193 2.316 17 1 H 0.922 0.062 2.175 2.307 18 1 H 0.924 0.077 2.014 2.219 19 1 H 0.924 0.059 2.208 2.324 20 1 H 0.925 0.086 1.920 2.167 21 1 H 0.923 0.056 2.244 2.343 22 1 H 0.924 0.070 2.085 2.258 23 1 H 0.924 0.061 2.184 2.311 24 6 C 3.752 -0.106 22.578 6.776 25 6 C 3.798 -0.061 21.672 6.629 26 6 C 3.752 -0.002 20.670 6.484 27 7 N 2.728 -0.182 24.941 7.417 28 6 C 3.760 0.009 20.476 6.451 29 6 C 3.806 -0.063 21.704 6.632 30 6 C 3.811 -0.069 21.813 6.648 31 6 C 3.860 0.068 19.410 6.266 32 6 C 3.865 -0.033 21.113 6.534 33 6 C 3.825 -0.061 21.657 6.622 34 6 C 3.829 -0.060 21.623 6.616 35 6 C 3.826 -0.060 21.633 6.618 36 6 C 3.827 -0.060 21.640 6.619 37 6 C 3.762 0.005 20.542 6.461 38 6 C 3.752 -0.108 22.618 6.782 39 6 C 3.801 -0.062 21.692 6.631 40 6 C 3.755 0.001 20.617 6.474 41 7 N 2.728 -0.141 24.056 7.285 42 6 C 3.755 -0.002 20.661 6.481 43 6 C 3.804 -0.069 21.817 6.650 44 6 C 3.809 -0.072 21.868 6.657 45 6 C 3.849 0.070 19.373 6.261 46 6 C 3.864 -0.030 21.058 6.526 47 6 C 3.825 -0.075 21.906 6.660 48 6 C 3.827 -0.058 21.596 6.613 49 6 C 3.824 -0.058 21.606 6.614 50 6 C 3.823 -0.059 21.611 6.615 51 6 C 3.759 0.002 20.595 6.470 52 6 C 3.752 -0.106 22.583 6.777 53 6 C 3.798 -0.060 21.666 6.628 54 6 C 3.752 0.001 20.622 6.476 55 7 N 2.726 -0.189 25.102 7.441 56 6 C 3.756 0.008 20.490 6.454 57 6 C 3.803 -0.065 21.753 6.640 58 6 C 3.834 -0.069 21.793 6.642 59 6 C 3.871 0.069 19.385 6.260 60 6 C 3.878 -0.025 20.977 6.512 61 6 C 3.831 -0.062 21.666 6.623 62 6 C 3.822 -0.060 21.643 6.620 63 6 C 3.817 -0.061 21.659 6.623 64 6 C 3.828 -0.060 21.633 6.618 65 6 C 3.757 0.006 20.526 6.459 66 1 H 0.925 0.037 2.495 2.470 67 1 H 0.925 0.036 2.509 2.477 68 1 H 0.925 0.036 2.502 2.474 69 1 H 0.924 0.031 2.576 2.510 70 1 H 0.924 0.030 2.584 2.514 71 1 H 0.924 0.040 2.454 2.450 72 1 H 0.924 0.034 2.536 2.490 73 1 H 0.923 0.014 2.819 2.626 74 1 H 0.924 0.040 2.454 2.450 75 1 H 0.924 0.045 2.385 2.415 76 1 H 0.924 0.050 2.321 2.382 77 1 H 0.925 0.052 2.299 2.371 78 1 H 0.924 0.047 2.355 2.400 79 1 H 0.924 0.056 2.248 2.345 80 1 H 0.925 0.040 2.443 2.444 81 1 H 0.925 0.030 2.583 2.513 82 1 H 0.925 0.036 2.508 2.476 83 1 H 0.924 0.037 2.483 2.464 84 1 H 0.924 0.037 2.489 2.467 85 1 H 0.925 0.038 2.482 2.464 86 1 H 0.925 0.043 2.411 2.428 87 1 H 0.925 0.038 2.470 2.458 88 1 H 0.924 0.042 2.419 2.432 89 1 H 0.923 0.030 2.587 2.515 90 1 H 0.925 0.037 2.489 2.467 91 1 H 0.925 0.039 2.460 2.453 92 1 H 0.925 0.041 2.436 2.441 93 1 H 0.924 0.040 2.454 2.450 94 1 H 0.924 0.046 2.366 2.405 95 1 H 0.923 0.016 2.790 2.612 96 1 H 0.924 0.043 2.414 2.430 97 1 H 0.924 0.048 2.346 2.395 98 1 H 0.923 0.028 2.615 2.529 99 1 H 0.924 0.060 2.197 2.318 100 1 H 0.925 0.049 2.330 2.387 101 1 H 0.924 0.043 2.407 2.426 102 1 H 0.925 0.061 2.192 2.315 103 1 H 0.924 0.036 2.503 2.474 104 1 H 0.925 0.033 2.541 2.493 105 1 H 0.925 0.064 2.153 2.294 106 1 H 0.924 0.034 2.534 2.489 107 1 H 0.925 0.034 2.534 2.489 108 1 H 0.924 0.032 2.552 2.498 109 1 H 0.925 0.034 2.536 2.491 110 1 H 0.924 0.034 2.525 2.485 111 1 H 0.924 0.036 2.505 2.475 112 1 H 0.923 0.041 2.441 2.444 113 1 H 0.925 0.065 2.137 2.286 114 1 H 0.925 0.036 2.501 2.473 115 1 H 0.925 0.037 2.489 2.467 116 1 H 0.925 0.036 2.499 2.472 117 1 H 0.924 0.030 2.592 2.518 118 1 H 0.924 0.030 2.583 2.513 119 1 H 0.924 0.032 2.556 2.500 120 1 H 0.924 0.037 2.494 2.470 121 1 H 0.923 0.021 2.712 2.575 122 1 H 0.924 0.030 2.581 2.512 123 1 H 0.925 0.051 2.304 2.374 124 1 H 0.925 0.051 2.307 2.375 125 1 H 0.939 0.082 1.955 2.186 126 1 H 0.925 0.068 2.104 2.268 127 1 H 0.923 0.043 2.403 2.424 128 1 H 0.924 0.037 2.494 2.470 129 1 H 0.925 0.038 2.480 2.463 130 1 H 0.924 0.033 2.542 2.493 131 1 H 0.925 0.035 2.520 2.482 132 1 H 0.925 0.035 2.520 2.482 133 1 H 0.925 0.034 2.532 2.488 134 1 H 0.925 0.034 2.533 2.489 135 1 H 0.925 0.035 2.516 2.480 136 1 H 0.924 0.029 2.602 2.523 137 1 H 0.925 0.040 2.449 2.447 138 7 N 1.837 -0.152 25.076 7.421 139 7 N 1.892 -0.198 26.115 7.576 140 1 H 0.859 0.160 1.332 1.808 Mol. C6AA /au·bohr⁶ : 161725.902385 Mol. C8AA /au·bohr⁸ : 3929737.766323 Mol. α(0) /au : 607.301076 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 3.336 -- 8 Mo 1.124 2 C 0.995 31 C 0.973 2 6 C 3.978 -- 1 N 0.995 3 C 0.985 20 H 0.942 21 H 0.916 3 6 C 3.970 -- 2 C 0.985 4 N 0.972 23 H 0.964 22 H 0.955 4 7 N 3.430 -- 11 C 0.975 5 C 0.973 3 C 0.972 8 Mo 0.355 5 6 C 3.966 -- 6 C 0.984 4 N 0.973 19 H 0.965 18 H 0.953 6 6 C 3.984 -- 7 N 0.997 5 C 0.984 16 H 0.949 17 H 0.918 7 7 N 3.262 -- 8 Mo 1.020 6 C 0.997 45 C 0.984 8 42 Mo 6.942 -- 138 N 1.594 1 N 1.124 9 N 1.026 7 N 1.020 139 N 0.400 4 N 0.355 9 7 N 3.255 -- 8 Mo 1.026 10 C 1.004 59 C 0.978 10 6 C 3.982 -- 9 N 1.004 11 C 0.975 12 H 0.950 13 H 0.927 11 6 C 3.960 -- 10 C 0.975 4 N 0.975 15 H 0.964 14 H 0.949 12 1 H 0.995 -- 10 C 0.950 13 1 H 0.992 -- 10 C 0.927 14 1 H 0.993 -- 11 C 0.949 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.949 17 1 H 0.990 -- 6 C 0.918 18 1 H 0.993 -- 5 C 0.953 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.992 -- 2 C 0.942 21 1 H 0.994 -- 2 C 0.916 22 1 H 0.994 -- 3 C 0.955 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.996 -- 25 C 1.018 67 H 0.988 68 H 0.988 66 H 0.987 25 6 C 3.997 -- 24 C 1.018 26 C 0.992 69 H 0.977 70 H 0.977 26 6 C 3.982 -- 27 N 1.002 25 C 0.992 71 H 0.971 72 H 0.970 27 7 N 3.153 -- 37 C 1.003 28 C 1.003 26 C 1.002 28 6 C 3.986 -- 29 C 1.004 27 N 1.003 74 H 0.972 73 H 0.962 29 6 C 3.996 -- 30 C 1.007 28 C 1.004 75 H 0.974 76 H 0.963 30 6 C 3.992 -- 29 C 1.007 77 H 0.968 31 C 0.960 78 H 0.940 31 6 C 3.973 -- 1 N 0.973 37 C 0.971 30 C 0.960 32 C 0.953 32 6 C 3.988 -- 33 C 0.992 36 C 0.987 31 C 0.953 79 H 0.920 33 6 C 3.996 -- 34 C 1.005 32 C 0.992 81 H 0.980 80 H 0.966 34 6 C 3.996 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.979 35 6 C 3.996 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.978 36 6 C 3.995 -- 35 C 1.007 32 C 0.987 86 H 0.970 87 H 0.966 37 6 C 3.984 -- 27 N 1.003 31 C 0.971 88 H 0.962 89 H 0.950 38 6 C 3.995 -- 39 C 1.019 90 H 0.988 91 H 0.987 92 H 0.987 39 6 C 3.993 -- 38 C 1.019 40 C 1.001 93 H 0.977 94 H 0.977 40 6 C 3.979 -- 39 C 1.001 41 N 1.000 96 H 0.969 95 H 0.961 41 7 N 3.179 -- 51 C 1.023 40 C 1.000 42 C 0.995 42 6 C 3.981 -- 43 C 1.005 41 N 0.995 97 H 0.969 98 H 0.963 43 6 C 3.993 -- 44 C 1.008 42 C 1.005 100 H 0.975 99 H 0.949 44 6 C 3.984 -- 43 C 1.008 102 H 0.970 101 H 0.968 45 C 0.958 45 6 C 3.969 -- 7 N 0.984 51 C 0.963 44 C 0.958 46 C 0.951 46 6 C 3.981 -- 47 C 0.991 50 C 0.991 103 H 0.959 45 C 0.951 47 6 C 3.987 -- 48 C 1.005 46 C 0.991 104 H 0.979 105 H 0.963 48 6 C 3.995 -- 49 C 1.008 47 C 1.005 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.005 109 H 0.980 108 H 0.977 50 6 C 3.995 -- 49 C 1.005 46 C 0.991 111 H 0.980 110 H 0.953 51 6 C 3.970 -- 41 N 1.023 45 C 0.963 113 H 0.953 112 H 0.873 52 6 C 3.996 -- 53 C 1.018 114 H 0.988 116 H 0.988 115 H 0.987 53 6 C 3.997 -- 52 C 1.018 54 C 0.992 118 H 0.978 117 H 0.974 54 6 C 3.984 -- 55 N 1.003 53 C 0.992 120 H 0.972 119 H 0.968 55 7 N 3.134 -- 65 C 1.004 54 C 1.003 56 C 0.995 56 6 C 3.987 -- 57 C 1.005 55 N 0.995 122 H 0.972 121 H 0.965 57 6 C 3.993 -- 58 C 1.008 56 C 1.005 124 H 0.974 123 H 0.971 58 6 C 3.986 -- 57 C 1.008 59 C 0.961 126 H 0.957 125 H 0.888 59 6 C 3.970 -- 9 N 0.978 65 C 0.965 58 C 0.961 60 C 0.947 60 6 C 3.977 -- 64 C 0.995 61 C 0.993 127 H 0.950 59 C 0.947 61 6 C 3.994 -- 62 C 1.005 60 C 0.993 129 H 0.976 128 H 0.972 62 6 C 3.995 -- 61 C 1.005 63 C 1.001 130 H 0.983 131 H 0.982 63 6 C 3.995 -- 64 C 1.002 62 C 1.001 133 H 0.984 132 H 0.983 64 6 C 3.996 -- 63 C 1.002 60 C 0.995 134 H 0.978 135 H 0.974 65 6 C 3.984 -- 55 N 1.004 59 C 0.965 137 H 0.957 136 H 0.956 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.998 -- 26 C 0.970 73 1 H 0.998 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.972 75 1 H 0.997 -- 29 C 0.974 76 1 H 0.997 -- 29 C 0.963 77 1 H 0.997 -- 30 C 0.968 78 1 H 0.997 -- 30 C 0.940 79 1 H 0.995 -- 32 C 0.920 80 1 H 0.997 -- 33 C 0.966 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.998 -- 34 C 0.980 84 1 H 0.998 -- 35 C 0.978 85 1 H 0.998 -- 35 C 0.979 86 1 H 0.998 -- 36 C 0.970 87 1 H 0.998 -- 36 C 0.966 88 1 H 0.998 -- 37 C 0.962 89 1 H 0.998 -- 37 C 0.950 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.998 -- 38 C 0.987 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.998 -- 39 C 0.977 94 1 H 0.998 -- 39 C 0.977 95 1 H 0.992 -- 40 C 0.961 96 1 H 0.998 -- 40 C 0.969 97 1 H 0.994 -- 42 C 0.969 98 1 H 0.994 -- 42 C 0.963 99 1 H 0.996 -- 43 C 0.949 100 1 H 0.996 -- 43 C 0.975 101 1 H 0.998 -- 44 C 0.968 102 1 H 0.996 -- 44 C 0.970 103 1 H 0.997 -- 46 C 0.959 104 1 H 0.998 -- 47 C 0.979 105 1 H 0.995 -- 47 C 0.963 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.998 -- 49 C 0.980 110 1 H 0.998 -- 50 C 0.953 111 1 H 0.998 -- 50 C 0.980 112 1 H 0.993 -- 51 C 0.873 113 1 H 0.994 -- 51 C 0.953 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.974 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.998 -- 54 C 0.968 120 1 H 0.998 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.965 122 1 H 0.999 -- 56 C 0.972 123 1 H 0.996 -- 57 C 0.971 124 1 H 0.996 -- 57 C 0.974 125 1 H 0.993 -- 58 C 0.888 126 1 H 0.995 -- 58 C 0.957 127 1 H 0.997 -- 60 C 0.950 128 1 H 0.998 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.976 130 1 H 0.999 -- 62 C 0.983 131 1 H 0.998 -- 62 C 0.982 132 1 H 0.998 -- 63 C 0.983 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.998 -- 64 C 0.978 135 1 H 0.999 -- 64 C 0.974 136 1 H 0.998 -- 65 C 0.956 137 1 H 0.998 -- 65 C 0.957 138 7 N 3.390 -- 139 N 1.631 8 Mo 1.594 139 7 N 2.988 -- 138 N 1.631 140 H 0.888 8 Mo 0.400 140 1 H 0.972 -- 139 N 0.888 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.576 -8.872 7.262 full: -6.811 -9.233 7.159 34.373 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -0.999 95.704 18.901 -82.613 -104.340 -17.903 q+dip: -23.977 92.024 39.491 -70.709 -115.032 -15.514 full: -23.486 90.956 39.076 -71.378 -114.765 -15.590 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 848.1781967 center of mass at/Å : -4.0216200 -3.9682394 4.2067156 moments of inertia/u·Å² : 0.9207593E+04 0.1164329E+05 0.1509903E+05 rotational constants/cm⁻¹ : 0.1830840E-02 0.1447840E-02 0.1116471E-02 * 133 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4545247 2 6 C 3 6 C 1.5241334 3 6 C 4 7 N 1.4674513 4 7 N 5 6 C 1.4676012 5 6 C 6 6 C 1.5282605 6 6 C 7 7 N 1.4590135 1 7 N 8 42 Mo 1.9588217 7 7 N 8 42 Mo 1.9712874 (max) 8 42 Mo 9 7 N 1.9579414 9 7 N 10 6 C 1.4472017 4 7 N 11 6 C 1.4671959 10 6 C 11 6 C 1.5295270 10 6 C 12 1 H 1.0900578 10 6 C 13 1 H 1.0970875 11 6 C 14 1 H 1.0938110 11 6 C 15 1 H 1.0968088 6 6 C 16 1 H 1.0921008 6 6 C 17 1 H 1.1049524 5 6 C 18 1 H 1.0928060 5 6 C 19 1 H 1.0967506 2 6 C 20 1 H 1.0888527 2 6 C 21 1 H 1.1018287 3 6 C 22 1 H 1.0937362 3 6 C 23 1 H 1.0964682 24 6 C 25 6 C 1.5238710 25 6 C 26 6 C 1.5360083 26 6 C 27 7 N 1.4521658 27 7 N 28 6 C 1.4482665 28 6 C 29 6 C 1.5241988 29 6 C 30 6 C 1.5249187 1 7 N 31 6 C 1.4736472 33 6 C 34 6 C 1.5290203 34 6 C 35 6 C 1.5239275 35 6 C 36 6 C 1.5280386 27 7 N 37 6 C 1.4516025 38 6 C 39 6 C 1.5245842 39 6 C 40 6 C 1.5299084 40 6 C 41 7 N 1.4492845 41 7 N 42 6 C 1.4548079 42 6 C 43 6 C 1.5257705 43 6 C 44 6 C 1.5230712 7 7 N 45 6 C 1.4664578 47 6 C 48 6 C 1.5279489 48 6 C 49 6 C 1.5238566 49 6 C 50 6 C 1.5309565 41 7 N 51 6 C 1.4369241 52 6 C 53 6 C 1.5240533 53 6 C 54 6 C 1.5367084 54 6 C 55 7 N 1.4548629 55 7 N 56 6 C 1.4614333 56 6 C 57 6 C 1.5278265 57 6 C 58 6 C 1.5238221 9 7 N 59 6 C 1.4656350 60 6 C 61 6 C 1.5322468 61 6 C 62 6 C 1.5299441 62 6 C 63 6 C 1.5400779 60 6 C 64 6 C 1.5340647 63 6 C 64 6 C 1.5376886 55 7 N 65 6 C 1.4527295 24 6 C 66 1 H 1.0877060 24 6 C 67 1 H 1.0880492 24 6 C 68 1 H 1.0882190 25 6 C 69 1 H 1.0916382 25 6 C 70 1 H 1.0919164 26 6 C 71 1 H 1.0943273 26 6 C 72 1 H 1.0953659 28 6 C 73 1 H 1.1036555 28 6 C 74 1 H 1.0923575 29 6 C 75 1 H 1.0906272 29 6 C 76 1 H 1.0902443 30 6 C 77 1 H 1.0897227 30 6 C 78 1 H 1.0911419 32 6 C 79 1 H 1.0960437 33 6 C 80 1 H 1.0893845 33 6 C 81 1 H 1.0893024 34 6 C 82 1 H 1.0890216 34 6 C 83 1 H 1.0908369 35 6 C 84 1 H 1.0904961 35 6 C 85 1 H 1.0890512 36 6 C 86 1 H 1.0901880 36 6 C 87 1 H 1.0879901 37 6 C 88 1 H 1.0913503 37 6 C 89 1 H 1.0993394 38 6 C 90 1 H 1.0881493 38 6 C 91 1 H 1.0879378 38 6 C 92 1 H 1.0871954 (min) 39 6 C 93 1 H 1.0903563 39 6 C 94 1 H 1.0912991 40 6 C 95 1 H 1.1042140 40 6 C 96 1 H 1.0929447 42 6 C 97 1 H 1.0948832 42 6 C 98 1 H 1.1010956 43 6 C 99 1 H 1.0914819 43 6 C 100 1 H 1.0901935 44 6 C 101 1 H 1.0910866 44 6 C 102 1 H 1.0886204 46 6 C 103 1 H 1.0926541 47 6 C 104 1 H 1.0891958 47 6 C 105 1 H 1.0880348 48 6 C 106 1 H 1.0917509 48 6 C 107 1 H 1.0888757 49 6 C 108 1 H 1.0910847 49 6 C 109 1 H 1.0893715 50 6 C 110 1 H 1.0906649 50 6 C 111 1 H 1.0908429 51 6 C 112 1 H 1.1146859 51 6 C 113 1 H 1.0898735 52 6 C 114 1 H 1.0880656 52 6 C 115 1 H 1.0876170 52 6 C 116 1 H 1.0881892 53 6 C 117 1 H 1.0916500 53 6 C 118 1 H 1.0920399 54 6 C 119 1 H 1.0955405 54 6 C 120 1 H 1.0943420 56 6 C 121 1 H 1.0988429 56 6 C 122 1 H 1.0968621 57 6 C 123 1 H 1.0891925 57 6 C 124 1 H 1.0901705 58 6 C 125 1 H 1.1007323 58 6 C 126 1 H 1.0897543 60 6 C 127 1 H 1.0988304 61 6 C 128 1 H 1.0902278 61 6 C 129 1 H 1.0876403 62 6 C 130 1 H 1.0912393 62 6 C 131 1 H 1.0895224 63 6 C 132 1 H 1.0897951 63 6 C 133 1 H 1.0899258 64 6 C 134 1 H 1.0899469 64 6 C 135 1 H 1.0878880 65 6 C 136 1 H 1.0976500 65 6 C 137 1 H 1.0882837 8 42 Mo 138 7 N 1.7667863 138 7 N 139 7 N 1.2196954 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0924247 1.1146859 1.0871954 6 C 6 C 26 1.5286320 1.5400779 1.5230712 6 C 7 N 18 1.4572670 1.4736472 1.4369241 7 N 7 N 1 1.2196954 1.2196954 1.2196954 7 N 42 Mo 4 1.9137092 1.9712874 1.7667863 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 13.55 16.41 19.31 24.58 25.60 32.43 eigval : 33.66 40.10 41.86 45.61 49.09 55.03 eigval : 58.31 64.03 68.20 71.36 74.79 75.92 eigval : 76.85 83.10 83.92 89.33 92.36 95.32 eigval : 106.36 109.64 112.69 116.47 120.21 124.59 eigval : 137.43 149.07 153.66 158.90 164.59 171.93 eigval : 178.35 184.67 188.83 193.28 203.09 213.90 eigval : 226.68 228.02 229.18 235.53 237.40 243.10 eigval : 246.40 252.98 256.32 262.95 270.24 279.76 eigval : 288.32 294.06 297.19 301.80 306.62 314.99 eigval : 317.22 332.98 337.72 338.80 348.98 354.56 eigval : 356.09 361.12 369.52 376.23 378.04 393.22 eigval : 397.71 401.91 403.78 407.85 417.48 430.13 eigval : 439.73 449.88 454.53 470.13 476.31 480.16 eigval : 485.18 508.87 513.02 523.62 533.47 541.40 eigval : 545.40 562.65 568.85 574.32 581.07 595.96 eigval : 598.89 599.03 617.64 619.26 621.69 639.12 eigval : 650.57 654.67 659.31 752.53 766.22 776.19 eigval : 779.43 782.48 790.06 797.82 811.49 839.66 eigval : 842.89 844.73 845.76 848.65 861.74 866.76 eigval : 868.19 872.63 875.96 877.25 880.28 901.18 eigval : 901.71 901.78 907.90 909.44 914.72 916.40 eigval : 923.83 928.49 929.69 936.31 940.43 947.65 eigval : 952.96 954.42 956.35 959.18 963.93 967.56 eigval : 968.53 977.09 979.00 980.64 983.18 985.88 eigval : 990.32 993.27 994.52 1000.86 1001.71 1007.08 eigval : 1012.44 1016.99 1024.26 1033.76 1037.34 1045.70 eigval : 1049.64 1050.32 1057.53 1060.02 1061.79 1063.49 eigval : 1065.93 1076.32 1078.77 1082.06 1085.41 1086.68 eigval : 1089.35 1090.00 1091.02 1097.34 1099.56 1101.14 eigval : 1103.19 1105.13 1105.55 1106.35 1107.54 1109.84 eigval : 1111.62 1118.35 1119.63 1123.63 1124.68 1129.57 eigval : 1132.61 1134.62 1136.87 1139.16 1142.89 1144.76 eigval : 1147.97 1150.95 1162.16 1164.69 1165.58 1166.55 eigval : 1168.61 1171.38 1174.61 1176.46 1182.93 1184.76 eigval : 1190.71 1195.35 1198.37 1201.62 1204.02 1205.73 eigval : 1206.86 1212.53 1213.66 1215.94 1222.77 1223.82 eigval : 1224.98 1225.06 1226.18 1227.24 1229.95 1236.94 eigval : 1239.79 1241.97 1246.52 1252.20 1255.70 1257.78 eigval : 1261.58 1266.00 1267.62 1271.76 1275.26 1282.45 eigval : 1286.38 1288.53 1289.83 1293.49 1293.78 1296.08 eigval : 1298.64 1298.99 1299.17 1301.21 1302.06 1303.86 eigval : 1304.09 1305.50 1308.43 1310.48 1312.74 1314.55 eigval : 1315.06 1317.55 1321.13 1322.34 1322.57 1324.67 eigval : 1325.87 1327.36 1329.82 1332.25 1333.44 1334.47 eigval : 1335.85 1336.56 1338.60 1339.60 1343.54 1349.25 eigval : 1351.73 1357.77 1361.15 1361.55 1363.47 1366.73 eigval : 1378.37 1415.48 1416.16 1416.34 1449.24 1454.66 eigval : 1457.34 1461.35 1462.61 1464.71 1465.71 1467.74 eigval : 1471.05 1471.30 1474.37 1476.45 1477.68 1479.07 eigval : 1481.30 1481.48 1483.42 1484.19 1486.05 1486.72 eigval : 1487.27 1488.25 1489.73 1490.51 1491.32 1491.80 eigval : 1492.59 1493.24 1496.03 1496.80 1499.33 1499.47 eigval : 1500.11 1500.39 1500.55 1500.73 1500.96 1503.17 eigval : 1506.33 1506.86 1511.99 1516.42 1711.45 2685.35 eigval : 2805.66 2809.17 2814.64 2834.98 2846.18 2858.08 eigval : 2865.55 2866.77 2884.45 2891.28 2907.68 2912.77 eigval : 2915.02 2915.42 2917.83 2920.19 2926.55 2930.13 eigval : 2935.13 2939.34 2947.46 2950.32 2960.64 2961.69 eigval : 2966.93 2970.36 2970.46 2970.96 2972.06 2972.83 eigval : 2972.96 2974.84 2977.77 2977.83 2980.01 2982.22 eigval : 2982.33 2982.48 2983.28 2983.87 2984.85 2985.53 eigval : 2986.00 2986.62 2987.18 2987.82 2988.77 2989.30 eigval : 2990.33 2990.98 2995.45 2997.72 2998.36 2998.54 eigval : 2998.62 2999.55 2999.88 3000.59 3001.15 3002.57 eigval : 3004.26 3005.07 3006.41 3008.20 3009.21 3011.61 eigval : 3013.13 3013.69 3015.93 3017.37 3020.13 3021.35 eigval : 3022.79 3025.12 3025.64 3026.84 3027.43 3028.12 eigval : 3028.51 3030.72 3035.78 3037.29 3040.11 3151.82 reduced masses (amu) 1: 11.53 2: 20.33 3: 17.30 4: 15.88 5: 13.67 6: 14.92 7: 10.88 8: 10.23 9: 11.89 10: 10.01 11: 11.73 12: 11.40 13: 10.78 14: 8.39 15: 11.27 16: 10.54 17: 9.15 18: 8.96 19: 9.39 20: 8.56 21: 8.86 22: 8.81 23: 10.77 24: 9.32 25: 10.01 26: 11.40 27: 12.18 28: 9.51 29: 8.95 30: 12.26 31: 13.31 32: 14.87 33: 10.56 34: 17.57 35: 11.92 36: 14.59 37: 10.01 38: 11.88 39: 19.36 40: 16.38 41: 14.20 42: 18.39 43: 21.09 44: 15.67 45: 17.16 46: 12.22 47: 8.01 48: 7.45 49: 9.78 50: 3.57 51: 6.60 52: 15.53 53: 9.96 54: 12.10 55: 14.51 56: 9.84 57: 11.39 58: 7.08 59: 10.36 60: 11.89 61: 9.64 62: 17.51 63: 9.22 64: 9.62 65: 13.47 66: 11.79 67: 10.06 68: 11.21 69: 9.18 70: 10.88 71: 9.78 72: 9.42 73: 9.46 74: 9.32 75: 9.34 76: 9.99 77: 9.02 78: 10.79 79: 9.44 80: 9.98 81: 14.42 82: 9.42 83: 11.41 84: 16.64 85: 10.29 86: 9.37 87: 10.16 88: 11.54 89: 8.13 90: 7.98 91: 9.80 92: 8.92 93: 9.43 94: 9.14 95: 8.40 96: 9.82 97: 9.89 98: 10.36 99: 8.63 100: 9.66 101: 9.96 102: 10.07 103: 8.95 104: 10.04 105: 8.80 106: 9.13 107: 10.20 108: 34.96 109: 8.90 110: 9.11 111: 9.23 112: 8.02 113: 7.73 114: 6.49 115: 3.80 116: 2.10 117: 2.15 118: 7.04 119: 4.20 120: 6.56 121: 5.09 122: 7.46 123: 6.21 124: 7.39 125: 7.41 126: 6.41 127: 6.48 128: 6.86 129: 5.97 130: 5.68 131: 6.66 132: 3.45 133: 3.26 134: 3.24 135: 6.34 136: 6.39 137: 7.00 138: 6.56 139: 7.66 140: 7.28 141: 7.38 142: 7.22 143: 7.15 144: 7.71 145: 6.99 146: 7.19 147: 7.01 148: 5.56 149: 7.22 150: 7.70 151: 8.09 152: 7.66 153: 7.79 154: 8.01 155: 7.76 156: 6.97 157: 7.35 158: 6.83 159: 5.04 160: 6.13 161: 6.05 162: 6.86 163: 6.29 164: 7.13 165: 7.76 166: 6.50 167: 7.35 168: 7.80 169: 8.30 170: 7.78 171: 5.72 172: 7.86 173: 5.58 174: 8.20 175: 8.73 176: 8.59 177: 7.08 178: 5.28 179: 8.31 180: 8.81 181: 7.13 182: 6.17 183: 8.66 184: 7.16 185: 6.08 186: 6.37 187: 6.87 188: 7.39 189: 6.43 190: 6.15 191: 7.15 192: 6.79 193: 8.44 194: 8.16 195: 8.30 196: 7.25 197: 6.81 198: 9.13 199: 6.70 200: 7.56 201: 8.40 202: 7.82 203: 7.86 204: 7.65 205: 8.31 206: 8.42 207: 4.54 208: 6.16 209: 6.07 210: 5.56 211: 5.89 212: 6.00 213: 5.27 214: 3.86 215: 7.55 216: 8.30 217: 5.80 218: 5.83 219: 5.88 220: 6.26 221: 5.92 222: 5.02 223: 5.99 224: 6.34 225: 6.32 226: 4.09 227: 4.85 228: 4.79 229: 4.91 230: 5.16 231: 4.43 232: 4.73 233: 3.94 234: 4.58 235: 4.49 236: 5.55 237: 6.02 238: 4.55 239: 4.24 240: 4.34 241: 4.22 242: 3.51 243: 3.25 244: 3.81 245: 3.72 246: 3.36 247: 3.74 248: 3.74 249: 3.63 250: 3.87 251: 4.01 252: 4.05 253: 3.85 254: 4.27 255: 4.33 256: 4.28 257: 4.11 258: 3.86 259: 4.04 260: 4.55 261: 4.22 262: 4.46 263: 4.49 264: 4.21 265: 4.30 266: 4.49 267: 3.80 268: 3.83 269: 4.14 270: 4.28 271: 3.98 272: 4.81 273: 4.08 274: 3.82 275: 4.42 276: 4.35 277: 4.22 278: 4.71 279: 4.20 280: 4.23 281: 4.62 282: 4.26 283: 4.58 284: 4.17 285: 4.00 286: 4.97 287: 4.15 288: 3.96 289: 4.32 290: 3.11 291: 3.11 292: 3.14 293: 1.91 294: 1.91 295: 1.91 296: 1.88 297: 1.91 298: 1.89 299: 1.93 300: 1.87 301: 1.89 302: 1.87 303: 1.89 304: 1.87 305: 1.89 306: 1.89 307: 1.88 308: 1.94 309: 1.85 310: 1.92 311: 1.95 312: 1.94 313: 1.91 314: 1.93 315: 1.89 316: 1.86 317: 1.90 318: 1.94 319: 1.89 320: 1.89 321: 1.91 322: 1.92 323: 1.71 324: 1.59 325: 1.68 326: 1.53 327: 1.68 328: 1.66 329: 1.74 330: 1.73 331: 1.99 332: 2.01 333: 1.98 334: 1.82 335: 13.74 336: 1.64 337: 1.75 338: 1.71 339: 1.71 340: 1.72 341: 1.79 342: 1.72 343: 1.73 344: 1.88 345: 1.75 346: 1.74 347: 1.77 348: 1.72 349: 1.73 350: 1.55 351: 1.75 352: 1.77 353: 1.79 354: 1.84 355: 1.64 356: 1.77 357: 1.57 358: 1.61 359: 1.69 360: 1.69 361: 1.90 362: 1.71 363: 1.89 364: 1.73 365: 1.70 366: 1.98 367: 1.86 368: 1.91 369: 1.77 370: 1.86 371: 1.72 372: 1.83 373: 1.78 374: 1.77 375: 1.90 376: 1.82 377: 1.90 378: 1.89 379: 1.69 380: 1.50 381: 1.80 382: 1.60 383: 1.83 384: 1.70 385: 1.94 386: 1.80 387: 1.90 388: 1.58 389: 1.79 390: 1.79 391: 1.59 392: 1.64 393: 1.63 394: 1.72 395: 1.58 396: 1.53 397: 1.69 398: 1.68 399: 1.71 400: 1.67 401: 1.60 402: 1.63 403: 1.58 404: 1.58 405: 1.63 406: 1.63 407: 1.69 408: 1.69 409: 1.69 410: 1.93 411: 1.95 412: 1.79 413: 1.88 414: 1.90 415: 1.85 416: 1.75 417: 1.30 418: 1.38 419: 1.45 420: 1.79 IR intensities (km·mol⁻¹) 1: 2.09 2: 1.43 3: 2.42 4: 1.67 5: 1.02 6: 2.91 7: 0.19 8: 3.81 9: 0.48 10: 0.80 11: 1.03 12: 1.21 13: 0.32 14: 7.80 15: 2.19 16: 4.54 17: 1.62 18: 1.77 19: 1.66 20: 4.41 21: 0.81 22: 2.47 23: 12.16 24: 0.17 25: 1.40 26: 1.77 27: 10.30 28: 1.74 29: 0.08 30: 8.74 31: 3.18 32: 13.83 33: 4.14 34: 5.72 35: 9.44 36: 8.28 37: 18.66 38: 29.12 39: 3.88 40: 10.96 41: 2.38 42: 4.59 43: 12.74 44: 4.03 45: 18.36 46: 0.29 47: 0.95 48: 0.43 49: 1.83 50: 3.36 51: 0.11 52: 14.62 53: 5.98 54: 7.41 55: 6.33 56: 4.18 57: 40.96 58:205.75 59:106.56 60:112.50 61: 13.20 62: 8.55 63: 9.20 64: 4.27 65: 11.78 66: 4.81 67: 3.30 68: 22.05 69: 38.80 70: 4.47 71: 18.65 72: 24.00 73: 33.80 74: 8.93 75: 4.63 76: 2.99 77: 3.92 78: 3.92 79: 0.89 80: 6.01 81: 14.65 82: 8.28 83: 25.83 84: 58.35 85: 12.74 86: 5.70 87: 0.46 88: 15.12 89: 1.86 90: 13.86 91: 10.09 92: 5.81 93: 2.25 94: 7.70 95: 9.46 96: 4.90 97: 2.90 98: 5.56 99: 5.18 100: 41.98 101: 3.99 102: 5.73 103: 8.58 104: 12.62 105: 2.75 106: 0.66 107: 1.63 108: 12.28 109: 3.75 110: 30.41 111: 19.93 112: 4.39 113: 5.45 114: 26.21 115: 30.63 116: 8.98 117: 19.60 118: 9.43 119: 53.93 120: 6.78 121: 4.87 122: 12.47 123: 26.65 124: 6.94 125: 18.44 126: 23.24 127: 2.82 128: 8.41 129: 3.09 130: 8.78 131: 0.59 132: 2.55 133: 4.75 134: 2.05 135: 29.31 136: 1.57 137: 21.26 138: 30.96 139: 1.43 140: 5.29 141: 64.41 142: 17.07 143: 30.46 144: 15.24 145: 1.40 146: 15.57 147: 9.37 148: 6.96 149: 4.62 150: 18.73 151: 4.12 152: 5.42 153: 20.44 154: 3.16 155: 7.25 156: 23.90 157: 2.84 158: 6.07 159: 4.13 160: 3.45 161: 3.76 162: 21.75 163: 6.28 164: 28.59 165: 0.90 166: 1.70 167: 8.11 168: 30.26 169: 4.88 170: 11.58 171: 2.93 172: 6.03 173: 13.83 174: 6.79 175: 9.73 176: 4.46 177: 9.15 178:838.17 179: 71.87 180: 0.94 181: 16.85 182: 40.26 183: 4.27 184: 6.00 185: 11.77 186: 21.20 187: 5.75 188: 5.92 189: 18.86 190: 39.16 191: 34.59 192: 6.65 193: 24.52 194: 8.38 195: 14.43 196: 0.31 197: 6.38 198: 4.02 199: 2.24 200: 10.80 201: 21.47 202: 39.23 203: 11.17 204: 36.26 205: 7.74 206: 5.34 207: 51.97 208: 8.89 209: 2.07 210: 6.47 211: 1.80 212: 21.28 213: 20.92 214: 4.70 215: 58.58 216: 41.12 217: 3.15 218: 4.01 219: 1.09 220: 7.38 221: 28.62 222: 17.78 223: 8.09 224: 4.27 225: 18.64 226: 2.74 227: 21.61 228: 1.03 229: 2.04 230: 10.18 231: 20.91 232: 1.29 233: 8.12 234: 1.08 235: 7.64 236: 16.01 237: 19.34 238: 10.08 239: 5.95 240: 4.18 241: 17.79 242: 3.19 243: 5.96 244: 4.56 245: 1.11 246: 0.56 247: 7.40 248: 17.87 249: 8.59 250: 7.47 251: 5.14 252: 9.55 253: 12.04 254: 42.80 255: 8.85 256: 51.15 257: 38.18 258: 9.51 259: 17.18 260: 25.34 261: 24.82 262: 2.43 263: 4.87 264: 12.84 265: 6.76 266: 2.53 267: 1.96 268: 4.86 269: 1.00 270: 2.64 271: 0.86 272: 5.77 273: 2.44 274: 1.65 275: 17.17 276: 29.94 277: 0.49 278: 10.09 279: 15.04 280: 20.69 281: 43.11 282: 1.65 283: 5.13 284: 14.72 285: 3.02 286: 6.50 287: 10.00 288: 22.76 289: 12.60 290: 1.28 291: 0.73 292: 0.59 293: 8.72 294: 18.62 295: 3.09 296: 4.60 297: 3.18 298: 6.00 299: 40.31 300: 7.52 301: 1.21 302: 2.72 303: 3.87 304: 2.78 305: 2.60 306: 6.70 307: 9.95 308: 6.49 309: 16.16 310: 3.22 311: 2.89 312: 4.69 313: 2.25 314: 2.70 315: 3.88 316: 6.47 317: 9.94 318: 15.59 319: 1.94 320: 9.33 321: 4.70 322: 8.07 323: 6.40 324: 1.85 325: 14.37 326: 2.29 327: 3.02 328: 1.55 329: 2.57 330: 1.49 331: 1.12 332: 13.74 333: 3.97 334: 18.16 335:661.64 336:****** 337: 41.88 338:126.02 339:144.25 340: 16.67 341:102.46 342:235.30 343:108.96 344:102.05 345:132.00 346: 73.66 347: 15.52 348: 58.54 349: 92.71 350: 32.35 351: 36.98 352:120.00 353: 72.92 354: 58.47 355: 69.31 356: 30.18 357: 62.57 358: 74.97 359: 39.98 360: 24.04 361: 38.70 362: 49.26 363: 1.56 364: 13.68 365: 30.52 366: 60.86 367: 5.78 368: 36.60 369: 90.32 370: 4.13 371: 18.56 372: 8.59 373: 49.49 374: 40.87 375: 5.40 376: 59.36 377: 49.71 378: 33.58 379: 91.82 380: 41.85 381: 29.37 382: 26.84 383: 18.91 384: 16.79 385: 43.18 386: 39.00 387: 53.92 388: 8.70 389:230.39 390:100.88 391: 30.56 392: 30.66 393: 36.66 394:153.32 395: 29.28 396: 49.21 397: 96.10 398: 29.52 399: 33.33 400:205.25 401:125.73 402:181.83 403:181.02 404:124.19 405: 19.02 406:130.14 407: 62.98 408: 85.10 409: 37.61 410: 61.36 411: 68.80 412: 32.14 413: 50.27 414: 69.24 415: 60.51 416: 60.58 417: 62.53 418: 88.07 419: 45.47 420: 59.76 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 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0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 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 414 : : # 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 13.55 -2.20846 ( 0.54%) -1.44327 ( 99.46%) -1.44737 2 16.41 -2.09509 ( 1.15%) -1.38656 ( 98.85%) -1.39469 3 19.31 -1.99880 ( 2.18%) -1.33839 ( 97.82%) -1.35276 4 24.58 -1.85582 ( 5.52%) -1.26684 ( 94.48%) -1.29936 5 25.60 -1.83178 ( 6.43%) -1.25480 ( 93.57%) -1.29192 6 32.43 -1.69193 ( 15.04%) -1.18476 ( 84.96%) -1.26105 7 33.66 -1.67002 ( 17.03%) -1.17379 ( 82.97%) -1.25832 8 40.10 -1.56656 ( 29.26%) -1.12193 ( 70.74%) -1.25202 9 41.86 -1.54115 ( 32.94%) -1.10918 ( 67.06%) -1.25148 10 45.61 -1.49056 ( 40.90%) -1.08379 ( 59.10%) -1.25018 11 49.09 -1.44718 ( 48.16%) -1.06201 ( 51.84%) -1.24749 12 55.03 -1.37984 ( 59.46%) -1.02816 ( 40.54%) -1.23729 13 58.31 -1.34572 ( 64.91%) -1.01099 ( 35.09%) -1.22826 14 64.03 -1.29070 ( 72.89%) -0.98329 ( 27.11%) -1.20737 15 68.20 -1.25360 ( 77.59%) -0.96458 ( 22.41%) -1.18882 16 71.36 -1.22700 ( 80.58%) -0.95115 ( 19.42%) -1.17343 17 74.79 -1.19951 ( 83.35%) -0.93726 ( 16.65%) -1.15584 18 75.92 -1.19068 ( 84.17%) -0.93280 ( 15.83%) -1.14985 19 76.85 -1.18361 ( 84.80%) -0.92923 ( 15.20%) -1.14495 20 83.10 -1.13784 ( 88.41%) -0.90606 ( 11.59%) -1.11098 21 83.92 -1.13208 ( 88.81%) -0.90314 ( 11.19%) -1.10646 22 89.33 -1.09564 ( 91.06%) -0.88465 ( 8.94%) -1.07677 23 92.36 -1.07615 ( 92.09%) -0.87475 ( 7.91%) -1.06022 24 95.32 -1.05777 ( 92.96%) -0.86540 ( 7.04%) -1.04424 25 106.36 -0.99409 ( 95.34%) -0.83293 ( 4.66%) -0.98659 26 109.64 -0.97653 ( 95.85%) -0.82395 ( 4.15%) -0.97020 27 112.69 -0.96064 ( 96.27%) -0.81581 ( 3.73%) -0.95524 28 116.47 -0.94158 ( 96.72%) -0.80604 ( 3.28%) -0.93713 29 120.21 -0.92338 ( 97.09%) -0.79669 ( 2.91%) -0.91970 30 124.59 -0.90278 ( 97.47%) -0.78608 ( 2.53%) -0.89983 31 137.43 -0.84654 ( 98.28%) -0.75701 ( 1.72%) -0.84500 32 149.07 -0.80027 ( 98.75%) -0.73294 ( 1.25%) -0.79943 33 153.66 -0.78304 ( 98.89%) -0.72394 ( 1.11%) -0.78239 34 158.90 -0.76411 ( 99.03%) -0.71402 ( 0.97%) -0.76363 35 164.59 -0.74428 ( 99.16%) -0.70359 ( 0.84%) -0.74394 36 171.93 -0.71981 ( 99.29%) -0.69067 ( 0.71%) -0.71961 37 178.35 -0.69935 ( 99.39%) -0.67982 ( 0.61%) -0.69923 38 184.67 -0.67999 ( 99.47%) -0.66950 ( 0.53%) -0.67993 39 188.83 -0.66763 ( 99.51%) -0.66289 ( 0.49%) -0.66760 40 193.28 -0.65477 ( 99.55%) -0.65599 ( 0.45%) -0.65477 41 203.09 -0.62758 ( 99.63%) -0.64133 ( 0.37%) -0.62763 42 213.90 -0.59933 ( 99.70%) -0.62597 ( 0.30%) -0.59941 43 226.68 -0.56799 ( 99.76%) -0.60877 ( 0.24%) -0.56809 44 228.02 -0.56484 ( 99.77%) -0.60703 ( 0.23%) -0.56493 45 229.18 -0.56213 ( 99.77%) -0.60553 ( 0.23%) -0.56223 46 235.53 -0.54753 ( 99.80%) -0.59743 ( 0.20%) -0.54763 47 237.40 -0.54332 ( 99.80%) -0.59509 ( 0.20%) -0.54342 48 243.10 -0.53072 ( 99.82%) -0.58805 ( 0.18%) -0.53083 49 246.40 -0.52360 ( 99.83%) -0.58406 ( 0.17%) -0.52370 50 252.98 -0.50974 ( 99.85%) -0.57625 ( 0.15%) -0.50985 51 256.32 -0.50289 ( 99.86%) -0.57237 ( 0.14%) -0.50299 52 262.95 -0.48959 ( 99.87%) -0.56480 ( 0.13%) -0.48968 53 270.24 -0.47545 ( 99.88%) -0.55670 ( 0.12%) -0.47555 54 279.76 -0.45771 ( 99.90%) -0.54645 ( 0.10%) -0.45780 55 288.32 -0.44240 ( 99.91%) -0.53752 ( 0.09%) -0.44248 56 294.06 -0.43246 ( 99.92%) -0.53168 ( 0.08%) -0.43255 57 297.19 -0.42715 ( 99.92%) -0.52854 ( 0.08%) -0.42723 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.135E+28 35234.987 214.733 222.848 ROT 0.972E+08 888.752 2.981 39.531 INT 0.132E+36 36123.739 217.714 262.379 TR 0.239E+29 1481.254 4.968 46.070 TOT 37604.9930 222.6817 308.4492 1290.5514 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.599274E-01 0.131534E+01 0.146554E+00 0.116879E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.897240988308 Eh :: ::.................................................:: :: total energy -168.066027118168 Eh :: :: zero point energy 1.255412916057 Eh :: :: G(RRHO) w/o ZPVE -0.086626786197 Eh :: :: G(RRHO) contrib. 1.168786129860 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.066027118168 Eh | | TOTAL ENTHALPY -166.750686831279 Eh | | TOTAL FREE ENERGY -166.897240988308 Eh | | GRADIENT NORM 0.000811259704 Eh/α | | HOMO-LUMO GAP 1.872812484214 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:32:03.433 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 24.150 sec * cpu-time: 0 d, 0 h, 16 min, 20.397 sec * ratio c/w: 11.651 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.478 sec * cpu-time: 0 d, 0 h, 0 min, 5.660 sec * ratio c/w: 11.844 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 24.118 sec * cpu-time: 0 d, 0 h, 4 min, 42.072 sec * ratio c/w: 11.695 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 59.200 sec * cpu-time: 0 d, 0 h, 11 min, 29.865 sec * ratio c/w: 11.653 speedup