----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:26.167 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 233 : : 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 -128.6307884 -0.128631E+03 0.790E+00 1.55 0.0 T 2 -127.9225392 0.708249E+00 0.103E+01 0.17 1.0 T 3 -129.9948445 -0.207231E+01 0.323E+00 0.49 1.0 T 4 -130.0567070 -0.618625E-01 0.238E+00 1.08 1.0 T 5 -130.1030684 -0.463614E-01 0.171E+00 0.54 1.0 T 6 -130.1524154 -0.493470E-01 0.791E-01 0.62 1.0 T 7 -130.1531702 -0.754792E-03 0.454E-01 0.76 1.0 T 8 -130.1552236 -0.205338E-02 0.283E-01 0.62 1.0 T 9 -130.1559232 -0.699655E-03 0.211E-01 0.63 1.0 T 10 -130.1562435 -0.320221E-03 0.162E-01 0.64 1.0 T 11 -130.1563442 -0.100695E-03 0.108E-01 0.67 1.0 T 12 -130.1564880 -0.143818E-03 0.764E-02 0.66 1.0 T 13 -130.1564779 0.100326E-04 0.557E-02 0.64 1.0 T 14 -130.1565452 -0.672737E-04 0.146E-02 0.65 1.0 T 15 -130.1565478 -0.257325E-05 0.666E-03 0.65 1.8 T 16 -130.1565481 -0.303252E-06 0.477E-03 0.65 2.5 T 17 -130.1565481 -0.512472E-07 0.277E-03 0.65 4.2 T 18 -130.1565483 -0.130945E-06 0.164E-03 0.65 7.1 T 19 -130.1565483 -0.211411E-07 0.915E-04 0.65 12.8 T 20 -130.1565483 -0.437441E-08 0.400E-04 0.65 29.3 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8533923 -23.2220 ... ... ... ... 111 2.0000 -0.4090981 -11.1321 112 2.0000 -0.4082142 -11.1081 113 2.0000 -0.4046210 -11.0103 114 2.0000 -0.4002487 -10.8913 115 2.0000 -0.3982228 -10.8362 116 2.0000 -0.3937697 -10.7150 117 1.0000 -0.3385102 -9.2113 (HOMO) 118 0.0000 -0.3145567 -8.5595 (LUMO) 119 -0.3008979 -8.1878 120 -0.2921592 -7.9501 121 -0.2870461 -7.8109 122 -0.2694254 -7.3314 ... ... ... 228 1.1831280 32.1946 ------------------------------------------------------------- HL-Gap 0.0239535 Eh 0.6518 eV Fermi-level -0.3463367 Eh -9.4243 eV SCC (total) 0 d, 0 h, 0 min, 0.336 sec SCC setup ... 0 min, 0.003 sec ( 0.757%) Dispersion ... 0 min, 0.002 sec ( 0.594%) classical contributions ... 0 min, 0.000 sec ( 0.070%) integral evaluation ... 0 min, 0.009 sec ( 2.678%) iterations ... 0 min, 0.291 sec ( 86.597%) molecular gradient ... 0 min, 0.030 sec ( 9.068%) printout ... 0 min, 0.001 sec ( 0.222%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.612810383902 Eh :: :: total w/o Gsasa/hb -128.565614805600 Eh :: :: gradient norm 0.078422718810 Eh/a0 :: :: HOMO-LUMO gap 0.651808628548 eV :: ::.................................................:: :: SCC energy -130.156548294935 Eh :: :: -> isotropic ES 0.262388532685 Eh :: :: -> anisotropic ES -0.014417884935 Eh :: :: -> anisotropic XC 0.059517035994 Eh :: :: -> dispersion -0.107819775153 Eh :: :: -> Gsolv -0.094661008242 Eh :: :: -> Gelec -0.047465429940 Eh :: :: -> Gsasa -0.051719458174 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.541101389294 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9371501366103242E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010073 0.010131 0.010161 0.010262 0.010436 0.010512 0.010722 0.010803 0.011187 0.011326 Highest eigenvalues 2.045091 2.071465 2.075732 2.222226 2.224325 2.235394 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -130.1565483 -0.130157E+03 0.183E-04 0.65 0.0 T 2 -130.1565483 0.357431E-09 0.286E-04 0.65 40.9 T 3 -130.1565483 -0.734047E-09 0.934E-05 0.65 125.3 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.028 sec * total energy : -128.6128104 Eh change -0.3184965E-08 Eh gradient norm : 0.0784228 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3539264 α lambda -0.1549669E-01 maximum displ.: 0.0950604 α in ANC's #55, #34, #27, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -130.2424926 -0.130242E+03 0.219E-01 0.69 0.0 T 2 -130.2418164 0.676175E-03 0.218E-01 0.75 1.0 T 3 -130.2427467 -0.930355E-03 0.115E-01 0.69 1.0 T 4 -130.2429084 -0.161633E-03 0.128E-01 0.73 1.0 T 5 -130.2429986 -0.902628E-04 0.270E-02 0.71 1.0 T 6 -130.2430094 -0.107310E-04 0.104E-02 0.71 1.1 T 7 -130.2430091 0.215167E-06 0.852E-03 0.71 1.4 T 8 -130.2430097 -0.600168E-06 0.475E-03 0.71 2.5 T 9 -130.2430100 -0.205525E-06 0.365E-03 0.71 3.2 T 10 -130.2430100 -0.891358E-07 0.293E-03 0.71 4.0 T 11 -130.2430101 -0.856128E-07 0.190E-03 0.71 6.2 T 12 -130.2430102 -0.266013E-07 0.105E-03 0.71 11.2 T 13 -130.2430102 -0.153165E-07 0.627E-04 0.71 18.7 T 14 -130.2430102 -0.180202E-08 0.384E-04 0.71 30.4 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.027 sec * total energy : -128.6235394 Eh change -0.1072904E-01 Eh gradient norm : 0.0355517 Eh/α predicted -0.8719429E-02 ( -18.73%) displ. norm : 0.4173994 α lambda -0.6670826E-02 maximum displ.: 0.1399973 α in ANC's #27, #42, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -130.2911647 -0.130291E+03 0.271E-01 0.80 0.0 T 2 -130.2903225 0.842150E-03 0.340E-01 0.87 1.0 T 3 -130.2917631 -0.144052E-02 0.953E-02 0.81 1.0 T 4 -130.2917522 0.108692E-04 0.125E-01 0.84 1.0 T 5 -130.2918618 -0.109596E-03 0.276E-02 0.83 1.0 T 6 -130.2918773 -0.155594E-04 0.105E-02 0.82 1.1 T 7 -130.2918786 -0.121307E-05 0.630E-03 0.83 1.9 T 8 -130.2918787 -0.146875E-06 0.375E-03 0.83 3.1 T 9 -130.2918788 -0.575022E-07 0.259E-03 0.83 4.5 T 10 -130.2918788 -0.210696E-07 0.178E-03 0.83 6.6 T 11 -130.2918788 -0.206433E-07 0.157E-03 0.83 7.4 T 12 -130.2918788 -0.137030E-07 0.963E-04 0.83 12.2 T 13 -130.2918788 -0.112140E-07 0.477E-04 0.83 24.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.027 sec * total energy : -128.6273757 Eh change -0.3836276E-02 Eh gradient norm : 0.0181509 Eh/α predicted -0.3916518E-02 ( 2.09%) displ. norm : 0.5014536 α lambda -0.4164456E-02 maximum displ.: 0.1781300 α in ANC's #2, #18, #3, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -130.3027662 -0.130303E+03 0.246E-01 0.82 0.0 T 2 -130.3018042 0.962006E-03 0.345E-01 0.93 1.0 T 3 -130.3033657 -0.156149E-02 0.103E-01 0.85 1.0 T 4 -130.3034007 -0.350681E-04 0.903E-02 0.86 1.0 T 5 -130.3034033 -0.254664E-05 0.461E-02 0.85 1.0 T 6 -130.3034231 -0.197968E-04 0.120E-02 0.86 1.0 T 7 -130.3034240 -0.888764E-06 0.436E-03 0.86 2.7 T 8 -130.3034241 -0.113942E-06 0.335E-03 0.86 3.5 T 9 -130.3034241 -0.630604E-07 0.203E-03 0.86 5.8 T 10 -130.3034242 -0.559552E-07 0.882E-04 0.86 13.3 T 11 -130.3034242 -0.403065E-08 0.613E-04 0.86 19.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6274646 Eh change -0.8893395E-04 Eh gradient norm : 0.0369516 Eh/α predicted -0.2605836E-02 (2830.08%) displ. norm : 0.2425783 α lambda -0.4468797E-02 maximum displ.: 0.1551128 α in ANC's #32, #2, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -130.2934768 -0.130293E+03 0.163E-01 0.90 0.0 T 2 -130.2934369 0.399116E-04 0.209E-01 0.91 1.0 T 3 -130.2935931 -0.156160E-03 0.589E-02 0.90 1.0 T 4 -130.2935945 -0.147658E-05 0.505E-02 0.90 1.0 T 5 -130.2935997 -0.514128E-05 0.155E-02 0.90 1.0 T 6 -130.2936015 -0.181260E-05 0.722E-03 0.90 1.6 T 7 -130.2936017 -0.191799E-06 0.217E-03 0.90 5.4 T 8 -130.2936017 -0.111486E-07 0.194E-03 0.90 6.0 T 9 -130.2936017 -0.120488E-07 0.115E-03 0.90 10.2 T 10 -130.2936017 -0.746448E-08 0.922E-04 0.90 12.7 T 11 -130.2936017 -0.616097E-08 0.637E-04 0.90 18.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6297549 Eh change -0.2290300E-02 Eh gradient norm : 0.0120077 Eh/α predicted -0.2365881E-02 ( 3.30%) displ. norm : 0.2169214 α lambda -0.7987442E-03 maximum displ.: 0.0918151 α in ANC's #14, #32, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -130.2884794 -0.130288E+03 0.958E-02 0.93 0.0 T 2 -130.2884636 0.158214E-04 0.121E-01 0.93 1.0 T 3 -130.2885105 -0.469225E-04 0.322E-02 0.93 1.0 T 4 -130.2885082 0.234983E-05 0.335E-02 0.93 1.0 T 5 -130.2885123 -0.410388E-05 0.844E-03 0.93 1.4 T 6 -130.2885127 -0.382522E-06 0.382E-03 0.93 3.1 T 7 -130.2885127 -0.701446E-07 0.135E-03 0.93 8.7 T 8 -130.2885127 -0.343599E-08 0.149E-03 0.93 7.8 T 9 -130.2885128 -0.121571E-07 0.601E-04 0.93 19.5 T 10 -130.2885128 -0.248775E-08 0.511E-04 0.93 22.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6303153 Eh change -0.5603613E-03 Eh gradient norm : 0.0070790 Eh/α predicted -0.4181661E-03 ( -25.38%) displ. norm : 0.3608858 α lambda -0.7112583E-03 maximum displ.: 0.1628493 α in ANC's #14, #10, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -130.2851051 -0.130285E+03 0.117E-01 0.95 0.0 T 2 -130.2850348 0.702982E-04 0.153E-01 0.98 1.0 T 3 -130.2851532 -0.118438E-03 0.486E-02 0.96 1.0 T 4 -130.2851491 0.411104E-05 0.487E-02 0.97 1.0 T 5 -130.2851587 -0.955947E-05 0.165E-02 0.96 1.0 T 6 -130.2851601 -0.141252E-05 0.393E-03 0.96 3.0 T 7 -130.2851601 -0.518060E-07 0.230E-03 0.96 5.1 T 8 -130.2851602 -0.115994E-07 0.266E-03 0.96 4.4 T 9 -130.2851602 -0.423762E-07 0.943E-04 0.96 12.4 T 10 -130.2851602 -0.367348E-08 0.900E-04 0.96 13.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6307836 Eh change -0.4683448E-03 Eh gradient norm : 0.0071079 Eh/α predicted -0.4019486E-03 ( -14.18%) displ. norm : 0.2832959 α lambda -0.3840762E-03 maximum displ.: 0.1404020 α in ANC's #14, #10, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -130.2875517 -0.130288E+03 0.696E-02 0.98 0.0 T 2 -130.2875355 0.161583E-04 0.616E-02 0.99 1.0 T 3 -130.2875518 -0.163247E-04 0.446E-02 0.98 1.0 T 4 -130.2875626 -0.107481E-04 0.344E-02 0.98 1.0 T 5 -130.2875663 -0.372390E-05 0.888E-03 0.98 1.3 T 6 -130.2875666 -0.284023E-06 0.312E-03 0.98 3.7 T 7 -130.2875666 -0.296504E-08 0.194E-03 0.98 6.0 T 8 -130.2875666 -0.157223E-07 0.142E-03 0.98 8.3 T 9 -130.2875666 -0.136995E-07 0.981E-04 0.98 11.9 T 10 -130.2875666 -0.124074E-07 0.712E-04 0.98 16.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6310579 Eh change -0.2742645E-03 Eh gradient norm : 0.0060396 Eh/α predicted -0.2074529E-03 ( -24.36%) displ. norm : 0.3190770 α lambda -0.3222973E-03 maximum displ.: 0.1525186 α in ANC's #14, #10, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -130.2916191 -0.130292E+03 0.815E-02 0.99 0.0 T 2 -130.2916027 0.163435E-04 0.812E-02 1.00 1.0 T 3 -130.2916263 -0.235506E-04 0.416E-02 0.99 1.0 T 4 -130.2916237 0.255529E-05 0.453E-02 1.00 1.0 T 5 -130.2916339 -0.101836E-04 0.694E-03 0.99 1.7 T 6 -130.2916341 -0.227798E-06 0.355E-03 0.99 3.3 T 7 -130.2916341 -0.313207E-08 0.235E-03 0.99 5.0 T 8 -130.2916342 -0.389204E-07 0.170E-03 0.99 6.9 T 9 -130.2916342 -0.958335E-08 0.960E-04 0.99 12.2 T 10 -130.2916342 -0.496220E-08 0.745E-04 0.99 15.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6312924 Eh change -0.2344674E-03 Eh gradient norm : 0.0045455 Eh/α predicted -0.1775593E-03 ( -24.27%) displ. norm : 0.2930529 α lambda -0.2203129E-03 maximum displ.: 0.1269647 α in ANC's #14, #8, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -130.2942593 -0.130294E+03 0.852E-02 1.00 0.0 T 2 -130.2942436 0.157777E-04 0.999E-02 1.00 1.0 T 3 -130.2942706 -0.270030E-04 0.350E-02 1.00 1.0 T 4 -130.2942656 0.500403E-05 0.402E-02 1.00 1.0 T 5 -130.2942733 -0.775787E-05 0.659E-03 1.00 1.8 T 6 -130.2942735 -0.154388E-06 0.353E-03 1.00 3.3 T 7 -130.2942735 -0.315545E-07 0.227E-03 1.00 5.2 T 8 -130.2942735 -0.272804E-07 0.165E-03 1.00 7.1 T 9 -130.2942735 -0.777874E-08 0.959E-04 1.00 12.2 T 10 -130.2942736 -0.441395E-08 0.806E-04 1.00 14.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6314474 Eh change -0.1549847E-03 Eh gradient norm : 0.0037698 Eh/α predicted -0.1196177E-03 ( -22.82%) displ. norm : 0.2584395 α lambda -0.1330253E-03 maximum displ.: 0.1092314 α in ANC's #8, #10, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -130.2943356 -0.130294E+03 0.739E-02 1.00 0.0 T 2 -130.2943222 0.134369E-04 0.875E-02 1.00 1.0 T 3 -130.2943441 -0.219144E-04 0.306E-02 1.00 1.0 T 4 -130.2943410 0.305309E-05 0.339E-02 1.00 1.0 T 5 -130.2943462 -0.521622E-05 0.585E-03 1.00 2.0 T 6 -130.2943464 -0.117857E-06 0.326E-03 1.00 3.6 T 7 -130.2943464 -0.392151E-07 0.227E-03 1.00 5.2 T 8 -130.2943464 -0.236760E-07 0.121E-03 1.00 9.7 T 9 -130.2943464 -0.526785E-08 0.937E-04 1.00 12.5 T 10 -130.2943464 -0.533427E-08 0.731E-04 1.00 16.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6315429 Eh change -0.9552871E-04 Eh gradient norm : 0.0028168 Eh/α predicted -0.7095883E-04 ( -25.72%) displ. norm : 0.2271449 α lambda -0.1037387E-03 maximum displ.: 0.1011439 α in ANC's #8, #1, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -130.2937783 -0.130294E+03 0.630E-02 1.00 0.0 T 2 -130.2937726 0.574021E-05 0.708E-02 1.00 1.0 T 3 -130.2937838 -0.112013E-04 0.265E-02 1.00 1.0 T 4 -130.2937825 0.127024E-05 0.236E-02 1.00 1.0 T 5 -130.2937848 -0.229907E-05 0.431E-03 0.99 2.7 T 6 -130.2937848 -0.279065E-07 0.296E-03 1.00 4.0 T 7 -130.2937849 -0.721731E-07 0.200E-03 1.00 5.9 T 8 -130.2937849 -0.213634E-07 0.120E-03 1.00 9.8 T 9 -130.2937849 -0.582745E-08 0.850E-04 1.00 13.8 T 10 -130.2937849 -0.303285E-08 0.646E-04 1.00 18.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6316184 Eh change -0.7547735E-04 Eh gradient norm : 0.0027301 Eh/α predicted -0.5454709E-04 ( -27.73%) displ. norm : 0.2176004 α lambda -0.8982981E-04 maximum displ.: 0.1055968 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -130.2924168 -0.130292E+03 0.546E-02 0.99 0.0 T 2 -130.2924136 0.315394E-05 0.502E-02 0.99 1.0 T 3 -130.2924191 -0.544986E-05 0.292E-02 0.99 1.0 T 4 -130.2924189 0.137126E-06 0.227E-02 0.99 1.0 T 5 -130.2924212 -0.228278E-05 0.457E-03 0.99 2.6 T 6 -130.2924213 -0.975914E-07 0.270E-03 0.99 4.3 T 7 -130.2924213 -0.261974E-07 0.161E-03 0.99 7.3 T 8 -130.2924214 -0.120787E-07 0.136E-03 0.99 8.6 T 9 -130.2924214 -0.634378E-08 0.724E-04 0.99 16.2 T 10 -130.2924214 -0.248738E-08 0.491E-04 0.99 23.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6316843 Eh change -0.6592592E-04 Eh gradient norm : 0.0025801 Eh/α predicted -0.4704657E-04 ( -28.64%) displ. norm : 0.2349588 α lambda -0.8889251E-04 maximum displ.: 0.1189451 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -130.2916253 -0.130292E+03 0.573E-02 0.98 0.0 T 2 -130.2916243 0.104966E-05 0.433E-02 0.98 1.0 T 3 -130.2916256 -0.129243E-05 0.334E-02 0.98 1.0 T 4 -130.2916273 -0.166834E-05 0.221E-02 0.98 1.0 T 5 -130.2916291 -0.186381E-05 0.467E-03 0.98 2.5 T 6 -130.2916292 -0.678629E-07 0.270E-03 0.98 4.3 T 7 -130.2916292 -0.938678E-08 0.128E-03 0.98 9.2 T 8 -130.2916292 -0.111529E-07 0.117E-03 0.98 10.0 T 9 -130.2916292 -0.762711E-08 0.779E-04 0.98 15.0 T 10 -130.2916292 -0.215522E-08 0.358E-04 0.98 32.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6317505 Eh change -0.6622355E-04 Eh gradient norm : 0.0027798 Eh/α predicted -0.4690217E-04 ( -29.18%) displ. norm : 0.2985217 α lambda -0.1089579E-03 maximum displ.: 0.1458045 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -130.2903883 -0.130290E+03 0.701E-02 0.98 0.0 T 2 -130.2903871 0.122056E-05 0.499E-02 0.99 1.0 T 3 -130.2903813 0.575763E-05 0.545E-02 0.98 1.0 T 4 -130.2903907 -0.935762E-05 0.168E-02 0.98 1.0 T 5 -130.2903921 -0.144656E-05 0.517E-03 0.98 2.3 T 6 -130.2903922 -0.103000E-06 0.361E-03 0.98 3.2 T 7 -130.2903923 -0.342223E-07 0.173E-03 0.98 6.8 T 8 -130.2903923 -0.243332E-07 0.110E-03 0.98 10.7 T 9 -130.2903923 -0.361086E-08 0.976E-04 0.98 12.0 T 10 -130.2903923 -0.431368E-08 0.522E-04 0.98 22.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6318321 Eh change -0.8163132E-04 Eh gradient norm : 0.0034749 Eh/α predicted -0.5933852E-04 ( -27.31%) displ. norm : 0.3706687 α lambda -0.1409596E-03 maximum displ.: 0.1725941 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -130.2903273 -0.130290E+03 0.877E-02 0.98 0.0 T 2 -130.2903261 0.112246E-05 0.634E-02 0.98 1.0 T 3 -130.2903225 0.362359E-05 0.637E-02 0.97 1.0 T 4 -130.2903315 -0.902881E-05 0.113E-02 0.98 1.0 T 5 -130.2903323 -0.808142E-06 0.473E-03 0.98 2.5 T 6 -130.2903323 -0.228152E-08 0.388E-03 0.98 3.0 T 7 -130.2903324 -0.560217E-07 0.209E-03 0.98 5.6 T 8 -130.2903324 -0.219848E-07 0.122E-03 0.98 9.6 T 9 -130.2903324 -0.553064E-08 0.992E-04 0.98 11.8 T 10 -130.2903324 -0.242312E-08 0.573E-04 0.98 20.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6319429 Eh change -0.1107936E-03 Eh gradient norm : 0.0038463 Eh/α predicted -0.8016608E-04 ( -27.64%) displ. norm : 0.4478125 α lambda -0.1879114E-03 maximum displ.: 0.1971867 α in ANC's #8, #1, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -130.2907061 -0.130291E+03 0.112E-01 0.98 0.0 T 2 -130.2906959 0.101791E-04 0.953E-02 0.99 1.0 T 3 -130.2907036 -0.771765E-05 0.726E-02 0.97 1.0 T 4 -130.2907133 -0.966069E-05 0.303E-02 0.98 1.0 T 5 -130.2907166 -0.328811E-05 0.662E-03 0.98 1.8 T 6 -130.2907167 -0.109303E-06 0.466E-03 0.98 2.5 T 7 -130.2907168 -0.753232E-07 0.269E-03 0.98 4.4 T 8 -130.2907168 -0.478674E-07 0.149E-03 0.98 7.9 T 9 -130.2907168 -0.850935E-08 0.118E-03 0.98 10.0 T 10 -130.2907168 -0.362823E-08 0.732E-04 0.98 16.0 T 11 -130.2907168 -0.619738E-08 0.521E-04 0.98 22.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -128.6320862 Eh change -0.1432341E-03 Eh gradient norm : 0.0045526 Eh/α predicted -0.1127997E-03 ( -21.25%) displ. norm : 0.4210956 α lambda -0.1890052E-03 maximum displ.: 0.1830522 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -130.2922491 -0.130292E+03 0.108E-01 0.98 0.0 T 2 -130.2922387 0.103734E-04 0.939E-02 0.99 1.0 T 3 -130.2922484 -0.969703E-05 0.677E-02 0.98 1.0 T 4 -130.2922559 -0.749757E-05 0.313E-02 0.99 1.0 T 5 -130.2922587 -0.282338E-05 0.625E-03 0.98 1.9 T 6 -130.2922588 -0.550020E-07 0.487E-03 0.98 2.4 T 7 -130.2922588 -0.731223E-07 0.228E-03 0.98 5.1 T 8 -130.2922589 -0.365962E-07 0.156E-03 0.98 7.5 T 9 -130.2922589 -0.821828E-08 0.108E-03 0.98 10.8 T 10 -130.2922589 -0.421645E-08 0.888E-04 0.98 13.2 T 11 -130.2922589 -0.493534E-08 0.430E-04 0.98 27.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6322315 Eh change -0.1453293E-03 Eh gradient norm : 0.0039708 Eh/α predicted -0.1112651E-03 ( -23.44%) displ. norm : 0.4979072 α lambda -0.1760718E-03 maximum displ.: 0.2346075 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -130.2906472 -0.130291E+03 0.124E-01 0.98 0.0 T 2 -130.2906310 0.161695E-04 0.977E-02 0.99 1.0 T 3 -130.2906249 0.609295E-05 0.936E-02 0.98 1.0 T 4 -130.2906549 -0.299347E-04 0.360E-02 0.99 1.0 T 5 -130.2906588 -0.396633E-05 0.649E-03 0.99 1.8 T 6 -130.2906588 -0.492577E-09 0.481E-03 0.99 2.4 T 7 -130.2906590 -0.184866E-06 0.244E-03 0.99 4.8 T 8 -130.2906591 -0.551691E-07 0.160E-03 0.99 7.3 T 9 -130.2906591 -0.114432E-07 0.119E-03 0.99 9.8 T 10 -130.2906591 -0.916026E-08 0.472E-04 0.99 24.8 T 11 -130.2906591 -0.157414E-08 0.469E-04 0.99 25.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6323580 Eh change -0.1265015E-03 Eh gradient norm : 0.0043198 Eh/α predicted -0.1098673E-03 ( -13.15%) displ. norm : 0.3189676 α lambda -0.1758023E-03 maximum displ.: 0.1554936 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -130.2956972 -0.130296E+03 0.852E-02 1.00 0.0 T 2 -130.2956899 0.734783E-05 0.738E-02 1.00 1.0 T 3 -130.2956971 -0.727619E-05 0.550E-02 0.99 1.0 T 4 -130.2957032 -0.611049E-05 0.290E-02 1.00 1.0 T 5 -130.2957055 -0.226970E-05 0.566E-03 1.00 2.1 T 6 -130.2957056 -0.907660E-07 0.399E-03 1.00 2.9 T 7 -130.2957057 -0.851440E-07 0.250E-03 1.00 4.7 T 8 -130.2957057 -0.396759E-07 0.163E-03 1.00 7.2 T 9 -130.2957058 -0.180307E-07 0.134E-03 1.00 8.8 T 10 -130.2957058 -0.923347E-08 0.112E-03 1.00 10.5 T 11 -130.2957058 -0.931323E-08 0.481E-04 1.00 24.4 T 12 -130.2957058 -0.154913E-08 0.213E-04 1.00 55.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.027 sec * total energy : -128.6324265 Eh change -0.6849760E-04 Eh gradient norm : 0.0043593 Eh/α predicted -0.9684565E-04 ( 41.39%) displ. norm : 0.5048181 α lambda -0.1579891E-03 maximum displ.: 0.2662763 α in ANC's #1, #8, #10, ... * RMSD in coord.: 0.5635230 α energy gain -0.1961612E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9105836183381018E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010087 0.010105 0.010240 0.010298 0.010438 0.010554 0.010683 0.010899 0.011349 0.011470 Highest eigenvalues 2.103730 2.166581 2.181049 2.306882 2.321864 2.333202 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -130.2889388 -0.130289E+03 0.123E-01 0.99 0.0 T 2 -130.2889351 0.373501E-05 0.802E-02 1.00 1.0 T 3 -130.2888791 0.560079E-04 0.109E-01 0.98 1.0 T 4 -130.2889461 -0.670578E-04 0.273E-02 0.99 1.0 T 5 -130.2889500 -0.386331E-05 0.958E-03 0.99 1.2 T 6 -130.2889502 -0.217687E-06 0.711E-03 0.99 1.6 T 7 -130.2889505 -0.250957E-06 0.405E-03 0.99 2.9 T 8 -130.2889506 -0.113705E-06 0.288E-03 0.99 4.1 T 9 -130.2889506 -0.318898E-07 0.269E-03 0.99 4.4 T 10 -130.2889507 -0.636791E-07 0.121E-03 0.99 9.7 T 11 -130.2889507 -0.580968E-08 0.807E-04 0.99 14.5 T 12 -130.2889507 -0.681021E-08 0.311E-04 0.99 37.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.027 sec * total energy : -128.6324979 Eh change -0.7136792E-04 Eh gradient norm : 0.0055430 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0464035 α lambda -0.8793693E-04 maximum displ.: 0.0161133 α in ANC's #9, #25, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -130.2923133 -0.130292E+03 0.187E-02 0.99 0.0 T 2 -130.2923139 -0.572840E-06 0.137E-02 0.99 1.0 T 3 -130.2923139 -0.673808E-08 0.133E-02 0.99 1.0 T 4 -130.2923143 -0.405808E-06 0.689E-03 0.99 1.7 T 5 -130.2923146 -0.282446E-06 0.245E-03 0.99 4.8 T 6 -130.2923146 -0.221205E-07 0.184E-03 0.99 6.4 T 7 -130.2923146 -0.213409E-07 0.138E-03 0.99 8.5 T 8 -130.2923146 -0.118958E-07 0.998E-04 0.99 11.7 T 9 -130.2923146 -0.655479E-08 0.876E-04 0.99 13.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6325608 Eh change -0.6288497E-04 Eh gradient norm : 0.0020573 Eh/α predicted -0.4653085E-04 ( -26.01%) displ. norm : 0.0695439 α lambda -0.4712216E-04 maximum displ.: 0.0291974 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -130.2941908 -0.130294E+03 0.205E-02 0.99 0.0 T 2 -130.2941911 -0.280633E-06 0.152E-02 0.99 1.0 T 3 -130.2941910 0.109031E-06 0.146E-02 0.99 1.0 T 4 -130.2941914 -0.429246E-06 0.542E-03 0.99 2.2 T 5 -130.2941916 -0.191113E-06 0.226E-03 0.99 5.2 T 6 -130.2941916 -0.150861E-07 0.150E-03 0.99 7.8 T 7 -130.2941916 -0.140609E-07 0.128E-03 0.99 9.2 T 8 -130.2941916 -0.863957E-08 0.967E-04 0.99 12.1 T 9 -130.2941916 -0.761446E-08 0.629E-04 0.99 18.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6325920 Eh change -0.3126363E-04 Eh gradient norm : 0.0014620 Eh/α predicted -0.2367664E-04 ( -24.27%) displ. norm : 0.1398208 α lambda -0.3599995E-04 maximum displ.: 0.0625331 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -130.2947418 -0.130295E+03 0.417E-02 0.99 0.0 T 2 -130.2947390 0.277156E-05 0.364E-02 0.99 1.0 T 3 -130.2947420 -0.291691E-05 0.272E-02 0.99 1.0 T 4 -130.2947442 -0.223037E-05 0.183E-02 0.99 1.0 T 5 -130.2947455 -0.133098E-05 0.444E-03 0.99 2.6 T 6 -130.2947456 -0.948762E-07 0.228E-03 0.99 5.1 T 7 -130.2947456 -0.631132E-08 0.141E-03 0.99 8.3 T 8 -130.2947456 -0.123599E-07 0.117E-03 0.99 10.0 T 9 -130.2947456 -0.494816E-08 0.710E-04 0.99 16.5 T 10 -130.2947456 -0.339986E-08 0.496E-04 0.99 23.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6326110 Eh change -0.1902849E-04 Eh gradient norm : 0.0033290 Eh/α predicted -0.1815676E-04 ( -4.58%) displ. norm : 0.1188819 α lambda -0.5491120E-04 maximum displ.: 0.0565265 α in ANC's #9, #8, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -130.2939148 -0.130294E+03 0.341E-02 0.99 0.0 T 2 -130.2939147 0.125873E-06 0.279E-02 0.99 1.0 T 3 -130.2939157 -0.999952E-06 0.187E-02 0.99 1.0 T 4 -130.2939155 0.149905E-06 0.127E-02 0.99 1.0 T 5 -130.2939164 -0.843535E-06 0.284E-03 0.99 4.1 T 6 -130.2939164 -0.318127E-07 0.161E-03 0.99 7.3 T 7 -130.2939164 -0.527680E-08 0.977E-04 0.99 12.0 T 8 -130.2939164 -0.580008E-08 0.628E-04 0.99 18.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6326376 Eh change -0.2656863E-04 Eh gradient norm : 0.0031522 Eh/α predicted -0.2784815E-04 ( 4.82%) displ. norm : 0.0532440 α lambda -0.3353253E-04 maximum displ.: 0.0261268 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -130.2931270 -0.130293E+03 0.145E-02 0.99 0.0 T 2 -130.2931269 0.117036E-06 0.120E-02 0.99 1.0 T 3 -130.2931269 -0.312851E-07 0.104E-02 0.99 1.1 T 4 -130.2931272 -0.298462E-06 0.432E-03 0.99 2.7 T 5 -130.2931273 -0.927857E-07 0.150E-03 0.99 7.8 T 6 -130.2931273 -0.677096E-08 0.101E-03 0.99 11.6 T 7 -130.2931273 -0.935617E-08 0.715E-04 0.99 16.4 T 8 -130.2931273 -0.265561E-08 0.577E-04 0.99 20.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6326644 Eh change -0.2678895E-04 Eh gradient norm : 0.0017910 Eh/α predicted -0.1681414E-04 ( -37.23%) displ. norm : 0.2328025 α lambda -0.5745821E-04 maximum displ.: 0.1161910 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -130.2911370 -0.130291E+03 0.581E-02 0.99 0.0 T 2 -130.2911353 0.164502E-05 0.444E-02 0.99 1.0 T 3 -130.2911328 0.251838E-05 0.445E-02 0.99 1.0 T 4 -130.2911392 -0.639396E-05 0.144E-02 0.99 1.0 T 5 -130.2911401 -0.958690E-06 0.506E-03 0.99 2.3 T 6 -130.2911402 -0.749504E-07 0.352E-03 0.99 3.3 T 7 -130.2911403 -0.694791E-07 0.215E-03 0.99 5.5 T 8 -130.2911403 -0.235478E-07 0.159E-03 0.99 7.4 T 9 -130.2911403 -0.178275E-07 0.133E-03 0.99 8.8 T 10 -130.2911403 -0.816624E-08 0.676E-04 0.99 17.3 T 11 -130.2911403 -0.562522E-08 0.346E-04 0.99 33.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -128.6327146 Eh change -0.5023191E-04 Eh gradient norm : 0.0033818 Eh/α predicted -0.2942155E-04 ( -41.43%) displ. norm : 0.1667601 α lambda -0.4053549E-04 maximum displ.: 0.0859193 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -130.2910000 -0.130291E+03 0.400E-02 0.99 0.0 T 2 -130.2909994 0.516867E-06 0.279E-02 0.99 1.0 T 3 -130.2909968 0.267948E-05 0.325E-02 0.99 1.0 T 4 -130.2910006 -0.384508E-05 0.726E-03 0.99 1.6 T 5 -130.2910008 -0.247417E-06 0.266E-03 0.99 4.4 T 6 -130.2910009 -0.141343E-07 0.169E-03 0.99 6.9 T 7 -130.2910009 -0.192327E-07 0.104E-03 0.99 11.2 T 8 -130.2910009 -0.252123E-08 0.703E-04 0.99 16.6 T 9 -130.2910009 -0.124999E-08 0.621E-04 0.99 18.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6327535 Eh change -0.3887900E-04 Eh gradient norm : 0.0035655 Eh/α predicted -0.2083160E-04 ( -46.42%) displ. norm : 0.4739327 α lambda -0.1375609E-03 maximum displ.: 0.2442015 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -130.2909768 -0.130291E+03 0.112E-01 0.99 0.0 T 2 -130.2909756 0.118689E-05 0.731E-02 0.99 1.0 T 3 -130.2909476 0.279766E-04 0.956E-02 0.99 1.0 T 4 -130.2909817 -0.341151E-04 0.131E-02 0.99 1.0 T 5 -130.2909827 -0.916591E-06 0.832E-03 0.99 1.4 T 6 -130.2909829 -0.210569E-06 0.411E-03 0.99 2.8 T 7 -130.2909830 -0.157173E-06 0.272E-03 0.99 4.3 T 8 -130.2909830 -0.192438E-07 0.212E-03 0.99 5.5 T 9 -130.2909831 -0.171117E-07 0.187E-03 0.99 6.3 T 10 -130.2909831 -0.150124E-07 0.617E-04 0.99 19.0 T 11 -130.2909831 -0.603669E-08 0.204E-04 0.99 57.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -128.6328835 Eh change -0.1299523E-03 Eh gradient norm : 0.0034548 Eh/α predicted -0.8422949E-04 ( -35.18%) displ. norm : 0.7057936 α lambda -0.2099222E-03 maximum displ.: 0.3694007 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -130.2894594 -0.130289E+03 0.168E-01 1.00 0.0 T 2 -130.2894598 -0.382624E-06 0.104E-01 1.00 1.0 T 3 -130.2893885 0.713587E-04 0.143E-01 0.99 1.0 T 4 -130.2894696 -0.811583E-04 0.168E-02 1.00 1.0 T 5 -130.2894710 -0.140337E-05 0.129E-02 0.99 1.0 T 6 -130.2894715 -0.499447E-06 0.734E-03 1.00 1.6 T 7 -130.2894719 -0.413603E-06 0.415E-03 1.00 2.8 T 8 -130.2894720 -0.611031E-07 0.308E-03 1.00 3.8 T 9 -130.2894720 -0.315456E-07 0.316E-03 1.00 3.7 T 10 -130.2894721 -0.462096E-07 0.118E-03 1.00 10.0 T 11 -130.2894721 -0.125120E-07 0.568E-04 1.00 20.6 T 12 -130.2894721 -0.175507E-08 0.257E-04 1.00 45.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.027 sec * total energy : -128.6330359 Eh change -0.1524597E-03 Eh gradient norm : 0.0053364 Eh/α predicted -0.1572486E-03 ( 3.14%) displ. norm : 0.2957588 α lambda -0.1319057E-03 maximum displ.: 0.1523555 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -130.2926695 -0.130293E+03 0.718E-02 1.00 0.0 T 2 -130.2926701 -0.638715E-06 0.444E-02 1.00 1.0 T 3 -130.2926632 0.696031E-05 0.498E-02 1.00 1.0 T 4 -130.2926713 -0.807392E-05 0.151E-02 1.00 1.0 T 5 -130.2926722 -0.969211E-06 0.502E-03 1.00 2.3 T 6 -130.2926723 -0.367918E-07 0.376E-03 1.00 3.1 T 7 -130.2926723 -0.733094E-07 0.204E-03 1.00 5.7 T 8 -130.2926724 -0.199536E-07 0.159E-03 1.00 7.4 T 9 -130.2926724 -0.964121E-08 0.116E-03 1.00 10.1 T 10 -130.2926724 -0.847527E-08 0.609E-04 1.00 19.2 T 11 -130.2926724 -0.202718E-08 0.366E-04 1.00 32.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6331277 Eh change -0.9177963E-04 Eh gradient norm : 0.0042139 Eh/α predicted -0.7172455E-04 ( -21.85%) displ. norm : 0.2221464 α lambda -0.9030701E-04 maximum displ.: 0.1174109 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -130.2943002 -0.130294E+03 0.557E-02 1.00 0.0 T 2 -130.2943007 -0.508842E-06 0.373E-02 1.00 1.0 T 3 -130.2942992 0.150985E-05 0.358E-02 1.00 1.0 T 4 -130.2943018 -0.262116E-05 0.106E-02 1.00 1.1 T 5 -130.2943023 -0.497301E-06 0.405E-03 1.00 2.9 T 6 -130.2943023 -0.312784E-07 0.313E-03 1.00 3.7 T 7 -130.2943023 -0.370436E-07 0.173E-03 1.00 6.8 T 8 -130.2943024 -0.159322E-07 0.130E-03 1.00 9.0 T 9 -130.2943024 -0.952278E-08 0.111E-03 1.00 10.5 T 10 -130.2943024 -0.560053E-08 0.602E-04 1.00 19.5 T 11 -130.2943024 -0.352506E-08 0.234E-04 1.00 50.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -128.6331947 Eh change -0.6703781E-04 Eh gradient norm : 0.0030827 Eh/α predicted -0.4738495E-04 ( -29.32%) displ. norm : 0.2786024 α lambda -0.8340507E-04 maximum displ.: 0.1462120 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -130.2942292 -0.130294E+03 0.762E-02 1.00 0.0 T 2 -130.2942297 -0.443232E-06 0.528E-02 1.00 1.0 T 3 -130.2942274 0.227577E-05 0.484E-02 1.00 1.0 T 4 -130.2942318 -0.439514E-05 0.200E-02 1.00 1.0 T 5 -130.2942337 -0.190841E-05 0.595E-03 1.00 2.0 T 6 -130.2942338 -0.853363E-07 0.404E-03 1.00 2.9 T 7 -130.2942338 -0.399483E-07 0.206E-03 1.00 5.7 T 8 -130.2942338 -0.224962E-07 0.160E-03 1.00 7.3 T 9 -130.2942339 -0.796518E-08 0.116E-03 1.00 10.1 T 10 -130.2942339 -0.673097E-08 0.652E-04 1.00 18.0 T 11 -130.2942339 -0.418058E-08 0.452E-04 1.00 25.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6332532 Eh change -0.5847494E-04 Eh gradient norm : 0.0017087 Eh/α predicted -0.4494419E-04 ( -23.14%) displ. norm : 0.2388679 α lambda -0.4504987E-04 maximum displ.: 0.1213033 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -130.2946254 -0.130295E+03 0.755E-02 1.00 0.0 T 2 -130.2946225 0.281961E-05 0.702E-02 1.00 1.0 T 3 -130.2946308 -0.830837E-05 0.397E-02 1.00 1.0 T 4 -130.2946308 0.536323E-07 0.268E-02 1.00 1.0 T 5 -130.2946335 -0.274272E-05 0.684E-03 1.00 1.7 T 6 -130.2946337 -0.169221E-06 0.376E-03 1.00 3.1 T 7 -130.2946337 -0.307034E-07 0.221E-03 1.00 5.3 T 8 -130.2946338 -0.253609E-07 0.181E-03 1.00 6.5 T 9 -130.2946338 -0.143929E-07 0.119E-03 1.00 9.8 T 10 -130.2946338 -0.726158E-08 0.833E-04 1.00 14.1 T 11 -130.2946338 -0.656874E-08 0.742E-04 1.00 15.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6332863 Eh change -0.3306058E-04 Eh gradient norm : 0.0024966 Eh/α predicted -0.2309826E-04 ( -30.13%) displ. norm : 0.0807575 α lambda -0.2305940E-04 maximum displ.: 0.0410310 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -130.2931540 -0.130293E+03 0.235E-02 1.00 0.0 T 2 -130.2931540 0.529536E-07 0.171E-02 1.00 1.0 T 3 -130.2931537 0.290468E-06 0.173E-02 1.00 1.0 T 4 -130.2931543 -0.612123E-06 0.624E-03 1.00 1.9 T 5 -130.2931545 -0.212396E-06 0.199E-03 1.00 5.9 T 6 -130.2931545 -0.158797E-07 0.155E-03 1.00 7.6 T 7 -130.2931546 -0.820361E-08 0.873E-04 1.00 13.4 T 8 -130.2931546 -0.644928E-08 0.574E-04 1.00 20.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -128.6333031 Eh change -0.1683849E-04 Eh gradient norm : 0.0019504 Eh/α predicted -0.1160613E-04 ( -31.07%) displ. norm : 0.2102450 α lambda -0.4990272E-04 maximum displ.: 0.0958623 α in ANC's #7, #10, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -130.2923838 -0.130292E+03 0.534E-02 0.99 0.0 T 2 -130.2923809 0.289359E-05 0.550E-02 1.00 1.0 T 3 -130.2923877 -0.681664E-05 0.281E-02 0.99 1.0 T 4 -130.2923880 -0.218236E-06 0.129E-02 0.99 1.0 T 5 -130.2923890 -0.992307E-06 0.332E-03 0.99 3.5 T 6 -130.2923890 -0.548271E-07 0.192E-03 0.99 6.1 T 7 -130.2923890 -0.297851E-08 0.148E-03 1.00 7.9 T 8 -130.2923890 -0.105512E-07 0.926E-04 0.99 12.6 T 9 -130.2923890 -0.957897E-09 0.888E-04 1.00 13.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6333418 Eh change -0.3863398E-04 Eh gradient norm : 0.0030224 Eh/α predicted -0.2544419E-04 ( -34.14%) displ. norm : 0.0976614 α lambda -0.3092669E-04 maximum displ.: 0.0494795 α in ANC's #7, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -130.2916071 -0.130292E+03 0.262E-02 0.99 0.0 T 2 -130.2916072 -0.446940E-07 0.200E-02 0.99 1.0 T 3 -130.2916071 0.260917E-07 0.179E-02 0.99 1.0 T 4 -130.2916077 -0.607202E-06 0.556E-03 0.99 2.1 T 5 -130.2916079 -0.183882E-06 0.194E-03 0.99 6.0 T 6 -130.2916079 -0.151640E-07 0.118E-03 0.99 9.9 T 7 -130.2916079 -0.413013E-08 0.675E-04 0.99 17.3 T 8 -130.2916080 -0.233308E-08 0.496E-04 0.99 23.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -128.6333632 Eh change -0.2144027E-04 Eh gradient norm : 0.0025583 Eh/α predicted -0.1561108E-04 ( -27.19%) displ. norm : 0.1503037 α lambda -0.3640863E-04 maximum displ.: 0.0759301 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -130.2917175 -0.130292E+03 0.381E-02 0.99 0.0 T 2 -130.2917175 -0.272030E-07 0.284E-02 0.99 1.0 T 3 -130.2917171 0.403748E-06 0.268E-02 0.99 1.0 T 4 -130.2917186 -0.156004E-05 0.819E-03 0.99 1.4 T 5 -130.2917190 -0.365367E-06 0.267E-03 0.99 4.4 T 6 -130.2917190 -0.258230E-07 0.196E-03 0.99 6.0 T 7 -130.2917190 -0.143473E-07 0.111E-03 0.99 10.5 T 8 -130.2917191 -0.666176E-08 0.779E-04 0.99 15.0 T 9 -130.2917191 -0.177823E-08 0.538E-04 0.99 21.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -128.6333931 Eh change -0.2988952E-04 Eh gradient norm : 0.0020650 Eh/α predicted -0.1861813E-04 ( -37.71%) displ. norm : 0.2874383 α lambda -0.5954754E-04 maximum displ.: 0.1452255 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -130.2919729 -0.130292E+03 0.721E-02 0.99 0.0 T 2 -130.2919734 -0.537915E-06 0.494E-02 0.99 1.0 T 3 -130.2919694 0.403926E-05 0.524E-02 0.99 1.0 T 4 -130.2919763 -0.691379E-05 0.170E-02 0.99 1.0 T 5 -130.2919774 -0.108750E-05 0.444E-03 0.99 2.6 T 6 -130.2919774 -0.452279E-07 0.351E-03 0.99 3.3 T 7 -130.2919774 -0.294966E-07 0.185E-03 0.99 6.3 T 8 -130.2919775 -0.173028E-07 0.127E-03 0.99 9.2 T 9 -130.2919775 -0.508024E-08 0.938E-04 0.99 12.5 T 10 -130.2919775 -0.986404E-09 0.703E-04 0.99 16.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6334363 Eh change -0.4320190E-04 Eh gradient norm : 0.0026847 Eh/α predicted -0.3223525E-04 ( -25.38%) displ. norm : 0.2481283 α lambda -0.4515996E-04 maximum displ.: 0.1284610 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -130.2924271 -0.130292E+03 0.604E-02 0.99 0.0 T 2 -130.2924263 0.767087E-06 0.396E-02 0.99 1.0 T 3 -130.2924134 0.129300E-04 0.490E-02 0.98 1.0 T 4 -130.2924288 -0.153534E-04 0.206E-02 0.99 1.0 T 5 -130.2924304 -0.159565E-05 0.441E-03 0.99 2.7 T 6 -130.2924304 -0.725324E-07 0.295E-03 0.99 4.0 T 7 -130.2924305 -0.197743E-07 0.170E-03 0.99 6.9 T 8 -130.2924305 -0.147068E-07 0.116E-03 0.99 10.1 T 9 -130.2924305 -0.330215E-08 0.920E-04 0.99 12.7 T 10 -130.2924305 -0.474577E-08 0.528E-04 0.99 22.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6334711 Eh change -0.3481455E-04 Eh gradient norm : 0.0030055 Eh/α predicted -0.2397430E-04 ( -31.14%) displ. norm : 0.2753822 α lambda -0.5166949E-04 maximum displ.: 0.1495130 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -130.2930818 -0.130293E+03 0.656E-02 0.98 0.0 T 2 -130.2930775 0.431024E-05 0.430E-02 0.99 1.0 T 3 -130.2930343 0.431693E-04 0.655E-02 0.97 1.0 T 4 -130.2930840 -0.496918E-04 0.208E-02 0.98 1.0 T 5 -130.2930865 -0.246137E-05 0.448E-03 0.99 2.6 T 6 -130.2930866 -0.102489E-06 0.314E-03 0.98 3.7 T 7 -130.2930866 -0.308369E-07 0.192E-03 0.99 6.1 T 8 -130.2930866 -0.207289E-07 0.121E-03 0.98 9.7 T 9 -130.2930866 0.520004E-08 0.106E-03 0.98 11.0 T 10 -130.2930867 -0.138081E-07 0.729E-04 0.98 16.0 T 11 -130.2930867 -0.554775E-08 0.445E-04 0.98 26.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335117 Eh change -0.4059720E-04 Eh gradient norm : 0.0026910 Eh/α predicted -0.2779911E-04 ( -31.52%) displ. norm : 0.3255804 α lambda -0.5161071E-04 maximum displ.: 0.1834843 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -130.2927243 -0.130293E+03 0.773E-02 0.98 0.0 T 2 -130.2927153 0.899061E-05 0.532E-02 0.99 1.0 T 3 -130.2926605 0.548000E-04 0.801E-02 0.97 1.0 T 4 -130.2927264 -0.658920E-04 0.231E-02 0.98 1.0 T 5 -130.2927313 -0.491024E-05 0.551E-03 0.98 2.1 T 6 -130.2927315 -0.150221E-06 0.362E-03 0.98 3.2 T 7 -130.2927315 -0.219557E-07 0.221E-03 0.98 5.3 T 8 -130.2927315 -0.225899E-07 0.138E-03 0.98 8.5 T 9 -130.2927315 0.172159E-07 0.137E-03 0.98 8.5 T 10 -130.2927315 -0.423166E-07 0.773E-04 0.98 15.1 T 11 -130.2927315 0.196340E-08 0.490E-04 0.98 23.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335498 Eh change -0.3810904E-04 Eh gradient norm : 0.0015553 Eh/α predicted -0.2854238E-04 ( -25.10%) displ. norm : 0.3806830 α lambda -0.2976435E-04 maximum displ.: 0.2207046 α in ANC's #1, #7, #6, ... * RMSD in coord.: 0.4789083 α energy gain -0.1123303E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9083844562017527E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010071 0.010083 0.010237 0.010296 0.010430 0.010554 0.010637 0.010898 0.011320 0.011457 Highest eigenvalues 2.101404 2.170311 2.180516 2.304619 2.324199 2.325927 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -130.2927731 -0.130293E+03 0.887E-02 0.98 0.0 T 2 -130.2927631 0.996779E-05 0.604E-02 0.99 1.0 T 3 -130.2926994 0.637231E-04 0.895E-02 0.97 1.0 T 4 -130.2927773 -0.779265E-04 0.258E-02 0.98 1.0 T 5 -130.2927817 -0.437131E-05 0.648E-03 0.98 1.8 T 6 -130.2927819 -0.156202E-06 0.466E-03 0.98 2.5 T 7 -130.2927819 -0.391800E-07 0.258E-03 0.98 4.5 T 8 -130.2927819 -0.242780E-07 0.173E-03 0.98 6.8 T 9 -130.2927819 0.303543E-07 0.181E-03 0.98 6.5 T 10 -130.2927820 -0.708246E-07 0.889E-04 0.98 13.2 T 11 -130.2927820 -0.561613E-10 0.522E-04 0.98 22.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335743 Eh change -0.2448271E-04 Eh gradient norm : 0.0018189 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0311105 α lambda -0.1092040E-04 maximum displ.: 0.0137708 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -130.2932941 -0.130293E+03 0.106E-02 0.98 0.0 T 2 -130.2932932 0.870011E-06 0.127E-02 0.98 1.0 T 3 -130.2932946 -0.137021E-05 0.648E-03 0.98 1.8 T 4 -130.2932947 -0.896945E-07 0.512E-03 0.98 2.3 T 5 -130.2932948 -0.776348E-07 0.191E-03 0.98 6.1 T 6 -130.2932948 -0.230231E-07 0.100E-03 0.98 11.7 T 7 -130.2932948 -0.240308E-08 0.792E-04 0.98 14.8 T 8 -130.2932948 -0.372196E-08 0.624E-04 0.98 18.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335850 Eh change -0.1074310E-04 Eh gradient norm : 0.0005814 Eh/α predicted -0.5504095E-05 ( -48.77%) displ. norm : 0.0649324 α lambda -0.1137000E-04 maximum displ.: 0.0292163 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -130.2935797 -0.130294E+03 0.177E-02 0.98 0.0 T 2 -130.2935791 0.556669E-06 0.153E-02 0.98 1.0 T 3 -130.2935800 -0.836805E-06 0.104E-02 0.98 1.1 T 4 -130.2935803 -0.309821E-06 0.104E-02 0.98 1.1 T 5 -130.2935807 -0.441125E-06 0.220E-03 0.98 5.3 T 6 -130.2935808 -0.344189E-07 0.123E-03 0.98 9.5 T 7 -130.2935808 -0.394681E-08 0.832E-04 0.98 14.1 T 8 -130.2935808 -0.364534E-08 0.673E-04 0.98 17.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335882 Eh change -0.3131239E-05 Eh gradient norm : 0.0020000 Eh/α predicted -0.5709909E-05 ( 82.35%) displ. norm : 0.0794640 α lambda -0.1796135E-04 maximum displ.: 0.0376463 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -130.2933813 -0.130293E+03 0.210E-02 0.98 0.0 T 2 -130.2933794 0.193355E-05 0.211E-02 0.98 1.0 T 3 -130.2933819 -0.257894E-05 0.132E-02 0.98 1.0 T 4 -130.2933827 -0.762112E-06 0.946E-03 0.98 1.2 T 5 -130.2933829 -0.240254E-06 0.312E-03 0.98 3.8 T 6 -130.2933830 -0.401785E-07 0.977E-04 0.98 12.0 T 7 -130.2933830 -0.197110E-08 0.618E-04 0.98 18.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6335997 Eh change -0.1158819E-04 Eh gradient norm : 0.0020406 Eh/α predicted -0.9006615E-05 ( -22.28%) displ. norm : 0.0286370 α lambda -0.1100859E-04 maximum displ.: 0.0148169 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -130.2932077 -0.130293E+03 0.741E-03 0.98 0.0 T 2 -130.2932076 0.869541E-07 0.617E-03 0.98 1.9 T 3 -130.2932076 0.881414E-08 0.599E-03 0.98 2.0 T 4 -130.2932078 -0.181126E-06 0.280E-03 0.98 4.2 T 5 -130.2932079 -0.345640E-07 0.754E-04 0.98 15.5 T 6 -130.2932079 -0.237782E-08 0.560E-04 0.98 20.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336075 Eh change -0.7703772E-05 Eh gradient norm : 0.0011656 Eh/α predicted -0.5510196E-05 ( -28.47%) displ. norm : 0.0823423 α lambda -0.1117822E-04 maximum displ.: 0.0443147 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -130.2930404 -0.130293E+03 0.173E-02 0.98 0.0 T 2 -130.2930401 0.315443E-06 0.153E-02 0.98 1.0 T 3 -130.2930405 -0.424488E-06 0.118E-02 0.98 1.0 T 4 -130.2930409 -0.431579E-06 0.757E-03 0.98 1.5 T 5 -130.2930411 -0.217156E-06 0.227E-03 0.98 5.1 T 6 -130.2930412 -0.241474E-07 0.146E-03 0.98 8.0 T 7 -130.2930412 -0.801879E-08 0.104E-03 0.98 11.3 T 8 -130.2930412 -0.692523E-08 0.782E-04 0.98 15.0 T 9 -130.2930412 -0.419948E-08 0.625E-04 0.98 18.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336186 Eh change -0.1112419E-04 Eh gradient norm : 0.0010484 Eh/α predicted -0.5607531E-05 ( -49.59%) displ. norm : 0.1030681 α lambda -0.8810171E-05 maximum displ.: 0.0560179 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -130.2930502 -0.130293E+03 0.187E-02 0.98 0.0 T 2 -130.2930503 -0.160881E-06 0.131E-02 0.98 1.0 T 3 -130.2930502 0.128434E-06 0.129E-02 0.98 1.0 T 4 -130.2930505 -0.268085E-06 0.388E-03 0.98 3.0 T 5 -130.2930506 -0.838768E-07 0.156E-03 0.98 7.5 T 6 -130.2930506 -0.883534E-08 0.977E-04 0.98 12.0 T 7 -130.2930506 -0.340063E-08 0.584E-04 0.98 20.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336292 Eh change -0.1060432E-04 Eh gradient norm : 0.0011414 Eh/α predicted -0.4435171E-05 ( -58.18%) displ. norm : 0.1623703 α lambda -0.1175617E-04 maximum displ.: 0.0886890 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -130.2931462 -0.130293E+03 0.281E-02 0.98 0.0 T 2 -130.2931465 -0.225455E-06 0.200E-02 0.98 1.0 T 3 -130.2931462 0.241188E-06 0.193E-02 0.98 1.0 T 4 -130.2931468 -0.612922E-06 0.535E-03 0.98 2.2 T 5 -130.2931470 -0.183727E-06 0.191E-03 0.98 6.1 T 6 -130.2931470 -0.123639E-07 0.116E-03 0.98 10.1 T 7 -130.2931470 -0.503033E-08 0.794E-04 0.98 14.7 T 8 -130.2931470 -0.325267E-08 0.544E-04 0.98 21.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336427 Eh change -0.1348304E-04 Eh gradient norm : 0.0008665 Eh/α predicted -0.5948825E-05 ( -55.88%) displ. norm : 0.1871585 α lambda -0.1138335E-04 maximum displ.: 0.1042613 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -130.2932433 -0.130293E+03 0.315E-02 0.99 0.0 T 2 -130.2932433 0.113434E-07 0.228E-02 0.99 1.0 T 3 -130.2932429 0.405161E-06 0.223E-02 0.99 1.0 T 4 -130.2932439 -0.100193E-05 0.620E-03 0.99 1.9 T 5 -130.2932441 -0.186096E-06 0.202E-03 0.99 5.8 T 6 -130.2932441 -0.623336E-08 0.131E-03 0.99 9.0 T 7 -130.2932441 -0.132268E-07 0.112E-03 0.99 10.4 T 8 -130.2932441 -0.619664E-08 0.527E-04 0.99 22.2 T 9 -130.2932441 -0.127341E-08 0.454E-04 0.99 25.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336550 Eh change -0.1229758E-04 Eh gradient norm : 0.0006342 Eh/α predicted -0.5786157E-05 ( -52.95%) displ. norm : 0.1441900 α lambda -0.7610294E-05 maximum displ.: 0.0844136 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -130.2933936 -0.130293E+03 0.222E-02 0.99 0.0 T 2 -130.2933935 0.320483E-07 0.164E-02 0.99 1.0 T 3 -130.2933934 0.103269E-06 0.152E-02 0.99 1.0 T 4 -130.2933939 -0.440136E-06 0.499E-03 0.99 2.3 T 5 -130.2933940 -0.954100E-07 0.142E-03 0.99 8.2 T 6 -130.2933940 -0.365142E-08 0.987E-04 0.99 11.9 T 7 -130.2933940 -0.459519E-08 0.644E-04 0.99 18.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336636 Eh change -0.8623425E-05 Eh gradient norm : 0.0004853 Eh/α predicted -0.3840751E-05 ( -55.46%) displ. norm : 0.1085999 α lambda -0.6199932E-05 maximum displ.: 0.0670499 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -130.2935236 -0.130294E+03 0.153E-02 0.99 0.0 T 2 -130.2935235 0.127461E-06 0.114E-02 0.99 1.0 T 3 -130.2935232 0.229300E-06 0.118E-02 0.99 1.0 T 4 -130.2935237 -0.488957E-06 0.483E-03 0.99 2.4 T 5 -130.2935238 -0.810111E-07 0.113E-03 0.99 10.4 T 6 -130.2935238 -0.336215E-08 0.815E-04 0.99 14.4 T 7 -130.2935238 -0.359682E-08 0.558E-04 0.99 21.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336707 Eh change -0.7120964E-05 Eh gradient norm : 0.0004734 Eh/α predicted -0.3117025E-05 ( -56.23%) displ. norm : 0.1017946 α lambda -0.6537193E-05 maximum displ.: 0.0644647 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -130.2935330 -0.130294E+03 0.141E-02 0.99 0.0 T 2 -130.2935328 0.201945E-06 0.997E-03 0.99 1.2 T 3 -130.2935317 0.110939E-05 0.140E-02 0.99 1.0 T 4 -130.2935332 -0.149391E-05 0.374E-03 0.99 3.1 T 5 -130.2935333 -0.117407E-06 0.121E-03 0.99 9.6 T 6 -130.2935333 -0.548710E-08 0.779E-04 0.99 15.0 T 7 -130.2935333 -0.175299E-08 0.519E-04 0.99 22.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336789 Eh change -0.8145752E-05 Eh gradient norm : 0.0004222 Eh/α predicted -0.3285395E-05 ( -59.67%) displ. norm : 0.1281525 α lambda -0.8364602E-05 maximum displ.: 0.0803296 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -130.2933779 -0.130293E+03 0.193E-02 0.99 0.0 T 2 -130.2933774 0.528372E-06 0.142E-02 0.99 1.0 T 3 -130.2933757 0.163895E-05 0.185E-02 0.99 1.0 T 4 -130.2933783 -0.256451E-05 0.551E-03 0.99 2.1 T 5 -130.2933785 -0.235068E-06 0.147E-03 0.99 8.0 T 6 -130.2933786 -0.117629E-07 0.982E-04 0.99 11.9 T 7 -130.2933786 -0.251532E-09 0.779E-04 0.99 15.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6336897 Eh change -0.1080912E-04 Eh gradient norm : 0.0004913 Eh/α predicted -0.4213818E-05 ( -61.02%) displ. norm : 0.1851444 α lambda -0.1193777E-04 maximum displ.: 0.1148902 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -130.2931800 -0.130293E+03 0.290E-02 0.99 0.0 T 2 -130.2931789 0.111071E-05 0.218E-02 0.99 1.0 T 3 -130.2931761 0.279098E-05 0.267E-02 0.98 1.0 T 4 -130.2931809 -0.481506E-05 0.866E-03 0.99 1.4 T 5 -130.2931813 -0.427172E-06 0.215E-03 0.99 5.5 T 6 -130.2931813 -0.221456E-07 0.139E-03 0.99 8.4 T 7 -130.2931813 -0.240470E-08 0.103E-03 0.99 11.4 T 8 -130.2931813 -0.105519E-07 0.728E-04 0.99 16.1 T 9 -130.2931813 -0.127847E-08 0.495E-04 0.99 23.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -128.6337051 Eh change -0.1547028E-04 Eh gradient norm : 0.0006594 Eh/α predicted -0.6061770E-05 ( -60.82%) displ. norm : 0.2459277 α lambda -0.1557615E-04 maximum displ.: 0.1529744 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -130.2929681 -0.130293E+03 0.390E-02 0.98 0.0 T 2 -130.2929660 0.208785E-05 0.297E-02 0.99 1.0 T 3 -130.2929625 0.351325E-05 0.338E-02 0.98 1.0 T 4 -130.2929698 -0.724955E-05 0.139E-02 0.98 1.0 T 5 -130.2929705 -0.766950E-06 0.291E-03 0.98 4.0 T 6 -130.2929706 -0.390488E-07 0.178E-03 0.98 6.6 T 7 -130.2929706 -0.964548E-09 0.131E-03 0.98 8.9 T 8 -130.2929706 -0.178358E-07 0.936E-04 0.98 12.5 T 9 -130.2929706 -0.232120E-08 0.613E-04 0.98 19.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6337252 Eh change -0.2010304E-04 Eh gradient norm : 0.0006984 Eh/α predicted -0.7997637E-05 ( -60.22%) displ. norm : 0.2861773 α lambda -0.1782935E-04 maximum displ.: 0.1798407 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -130.2927662 -0.130293E+03 0.435E-02 0.98 0.0 T 2 -130.2927643 0.189525E-05 0.323E-02 0.99 1.0 T 3 -130.2927597 0.460140E-05 0.374E-02 0.98 1.0 T 4 -130.2927678 -0.811024E-05 0.152E-02 0.98 1.0 T 5 -130.2927687 -0.885666E-06 0.310E-03 0.98 3.8 T 6 -130.2927687 -0.378319E-07 0.218E-03 0.98 5.4 T 7 -130.2927687 -0.103800E-07 0.144E-03 0.98 8.1 T 8 -130.2927687 -0.148439E-07 0.955E-04 0.98 12.3 T 9 -130.2927687 -0.170070E-08 0.726E-04 0.98 16.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6337490 Eh change -0.2378769E-04 Eh gradient norm : 0.0007354 Eh/α predicted -0.9242935E-05 ( -61.14%) displ. norm : 0.3363628 α lambda -0.2213558E-04 maximum displ.: 0.2137574 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -130.2927053 -0.130293E+03 0.496E-02 0.98 0.0 T 2 -130.2927030 0.231048E-05 0.374E-02 0.98 1.0 T 3 -130.2926995 0.346568E-05 0.396E-02 0.98 1.0 T 4 -130.2927071 -0.756923E-05 0.194E-02 0.98 1.0 T 5 -130.2927085 -0.142285E-05 0.406E-03 0.98 2.9 T 6 -130.2927086 -0.623917E-07 0.272E-03 0.98 4.3 T 7 -130.2927086 -0.134051E-07 0.164E-03 0.98 7.1 T 8 -130.2927086 -0.175091E-07 0.105E-03 0.98 11.1 T 9 -130.2927086 -0.126087E-08 0.909E-04 0.98 12.9 T 10 -130.2927086 -0.726391E-08 0.547E-04 0.98 21.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6337792 Eh change -0.3020161E-04 Eh gradient norm : 0.0007002 Eh/α predicted -0.1162722E-04 ( -61.50%) displ. norm : 0.4193117 α lambda -0.2882983E-04 maximum displ.: 0.2685954 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -130.2925633 -0.130293E+03 0.599E-02 0.98 0.0 T 2 -130.2925615 0.174265E-05 0.441E-02 0.98 1.0 T 3 -130.2925580 0.351086E-05 0.450E-02 0.98 1.0 T 4 -130.2925649 -0.691114E-05 0.231E-02 0.98 1.0 T 5 -130.2925672 -0.224625E-05 0.488E-03 0.98 2.4 T 6 -130.2925672 -0.791838E-07 0.359E-03 0.98 3.3 T 7 -130.2925673 -0.298328E-07 0.178E-03 0.98 6.6 T 8 -130.2925673 -0.228676E-07 0.119E-03 0.98 9.8 T 9 -130.2925673 0.146829E-07 0.114E-03 0.98 10.3 T 10 -130.2925673 -0.177535E-07 0.617E-04 0.98 19.0 T 11 -130.2925673 -0.125825E-07 0.204E-04 0.98 57.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6338186 Eh change -0.3938014E-04 Eh gradient norm : 0.0007523 Eh/α predicted -0.1554216E-04 ( -60.53%) displ. norm : 0.5203144 α lambda -0.3563302E-04 maximum displ.: 0.3351300 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -130.2921503 -0.130292E+03 0.741E-02 0.98 0.0 T 2 -130.2921474 0.290437E-05 0.563E-02 0.98 1.0 T 3 -130.2921453 0.214970E-05 0.532E-02 0.97 1.0 T 4 -130.2921530 -0.766336E-05 0.285E-02 0.98 1.0 T 5 -130.2921564 -0.340835E-05 0.660E-03 0.98 1.8 T 6 -130.2921565 -0.153750E-06 0.447E-03 0.98 2.6 T 7 -130.2921566 -0.463204E-07 0.223E-03 0.98 5.3 T 8 -130.2921566 -0.381366E-07 0.149E-03 0.98 7.9 T 9 -130.2921566 0.483636E-07 0.150E-03 0.98 7.8 T 10 -130.2921566 -0.491775E-07 0.811E-04 0.98 14.4 T 11 -130.2921566 -0.245102E-07 0.231E-04 0.98 50.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6338678 Eh change -0.4922092E-04 Eh gradient norm : 0.0010365 Eh/α predicted -0.1996125E-04 ( -59.45%) displ. norm : 0.6382802 α lambda -0.4475288E-04 maximum displ.: 0.4123668 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -130.2917012 -0.130292E+03 0.898E-02 0.98 0.0 T 2 -130.2916987 0.247661E-05 0.668E-02 0.98 1.0 T 3 -130.2916957 0.304899E-05 0.632E-02 0.97 1.0 T 4 -130.2917048 -0.914516E-05 0.328E-02 0.98 1.0 T 5 -130.2917094 -0.460807E-05 0.786E-03 0.98 1.5 T 6 -130.2917096 -0.189768E-06 0.577E-03 0.98 2.0 T 7 -130.2917097 -0.892197E-07 0.273E-03 0.98 4.3 T 8 -130.2917098 -0.563820E-07 0.194E-03 0.98 6.0 T 9 -130.2917097 0.271515E-07 0.192E-03 0.98 6.1 T 10 -130.2917098 -0.566971E-07 0.749E-04 0.98 15.6 T 11 -130.2917098 -0.100136E-07 0.352E-04 0.98 33.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6339271 Eh change -0.5922851E-04 Eh gradient norm : 0.0013808 Eh/α predicted -0.2642924E-04 ( -55.38%) displ. norm : 0.6919444 α lambda -0.4819353E-04 maximum displ.: 0.4494473 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -130.2913877 -0.130291E+03 0.956E-02 0.97 0.0 T 2 -130.2913849 0.280359E-05 0.720E-02 0.98 1.0 T 3 -130.2913827 0.225687E-05 0.669E-02 0.97 1.0 T 4 -130.2913920 -0.930042E-05 0.337E-02 0.98 1.0 T 5 -130.2913967 -0.474092E-05 0.844E-03 0.98 1.4 T 6 -130.2913969 -0.214136E-06 0.617E-03 0.98 1.9 T 7 -130.2913971 -0.108651E-06 0.299E-03 0.98 3.9 T 8 -130.2913971 -0.632665E-07 0.221E-03 0.98 5.3 T 9 -130.2913971 0.980381E-08 0.205E-03 0.98 5.7 T 10 -130.2913972 -0.489327E-07 0.745E-04 0.98 15.7 T 11 -130.2913972 -0.542565E-08 0.625E-04 0.98 18.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6339893 Eh change -0.6221309E-04 Eh gradient norm : 0.0016339 Eh/α predicted -0.2922599E-04 ( -53.02%) displ. norm : 0.7989546 α lambda -0.5882963E-04 maximum displ.: 0.5219775 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -130.2913850 -0.130291E+03 0.109E-01 0.97 0.0 T 2 -130.2913834 0.156268E-05 0.795E-02 0.98 1.0 T 3 -130.2913790 0.441812E-05 0.766E-02 0.97 1.0 T 4 -130.2913911 -0.121016E-04 0.354E-02 0.98 1.0 T 5 -130.2913963 -0.517510E-05 0.948E-03 0.98 1.2 T 6 -130.2913965 -0.203051E-06 0.764E-03 0.98 1.5 T 7 -130.2913967 -0.187624E-06 0.359E-03 0.98 3.3 T 8 -130.2913968 -0.843688E-07 0.277E-03 0.98 4.2 T 9 -130.2913968 -0.467148E-08 0.235E-03 0.98 5.0 T 10 -130.2913968 -0.521784E-07 0.919E-04 0.98 12.7 T 11 -130.2913968 -0.878282E-08 0.863E-04 0.98 13.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6340644 Eh change -0.7510065E-04 Eh gradient norm : 0.0016151 Eh/α predicted -0.3776272E-04 ( -49.72%) displ. norm : 0.9138575 α lambda -0.7202750E-04 maximum displ.: 0.5997565 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -130.2910487 -0.130291E+03 0.124E-01 0.97 0.0 T 2 -130.2910463 0.234507E-05 0.888E-02 0.98 1.0 T 3 -130.2910365 0.982932E-05 0.902E-02 0.97 1.0 T 4 -130.2910559 -0.193585E-04 0.394E-02 0.97 1.0 T 5 -130.2910622 -0.630104E-05 0.107E-02 0.97 1.1 T 6 -130.2910624 -0.250189E-06 0.853E-03 0.97 1.4 T 7 -130.2910627 -0.240697E-06 0.410E-03 0.97 2.9 T 8 -130.2910628 -0.972670E-07 0.323E-03 0.97 3.6 T 9 -130.2910628 -0.889230E-08 0.265E-03 0.97 4.4 T 10 -130.2910628 -0.686014E-07 0.109E-03 0.97 10.7 T 11 -130.2910628 -0.122850E-07 0.893E-04 0.97 13.1 T 12 -130.2910628 -0.574235E-08 0.214E-04 0.97 54.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.027 sec * total energy : -128.6341541 Eh change -0.8972403E-04 Eh gradient norm : 0.0020925 Eh/α predicted -0.4938501E-04 ( -44.96%) displ. norm : 0.5936528 α lambda -0.9203217E-04 maximum displ.: 0.3913927 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -130.2933666 -0.130293E+03 0.825E-02 0.97 0.0 T 2 -130.2933664 0.214320E-06 0.556E-02 0.97 1.0 T 3 -130.2933579 0.856768E-05 0.639E-02 0.97 1.0 T 4 -130.2933703 -0.123923E-04 0.232E-02 0.97 1.0 T 5 -130.2933723 -0.207111E-05 0.697E-03 0.97 1.7 T 6 -130.2933724 -0.741541E-07 0.589E-03 0.97 2.0 T 7 -130.2933725 -0.125912E-06 0.283E-03 0.97 4.1 T 8 -130.2933726 -0.426280E-07 0.231E-03 0.97 5.1 T 9 -130.2933726 -0.116768E-07 0.177E-03 0.97 6.6 T 10 -130.2933726 -0.307157E-07 0.807E-04 0.97 14.5 T 11 -130.2933726 -0.578825E-08 0.514E-04 0.97 22.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6342299 Eh change -0.7577686E-04 Eh gradient norm : 0.0016616 Eh/α predicted -0.6223400E-04 ( -17.87%) displ. norm : 1.2052490 α lambda -0.1051001E-03 maximum displ.: 0.7892765 α in ANC's #1, #3, #4, ... * RMSD in coord.: 0.8997280 α energy gain -0.6800642E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9185145174890219E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010062 0.010107 0.010157 0.010255 0.010312 0.010491 0.010575 0.010669 0.010903 0.011348 0.011423 Highest eigenvalues 2.095894 2.160637 2.182920 2.297925 2.316745 2.322667 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -130.2880801 -0.130288E+03 0.173E-01 0.96 0.0 T 2 -130.2880750 0.507485E-05 0.116E-01 0.97 1.0 T 3 -130.2880061 0.689088E-04 0.145E-01 0.95 1.0 T 4 -130.2880933 -0.871228E-04 0.521E-02 0.97 1.0 T 5 -130.2881040 -0.107855E-04 0.143E-02 0.97 1.0 T 6 -130.2881044 -0.340895E-06 0.122E-02 0.97 1.0 T 7 -130.2881049 -0.550471E-06 0.592E-03 0.97 2.0 T 8 -130.2881051 -0.159671E-06 0.475E-03 0.97 2.5 T 9 -130.2881051 -0.224996E-07 0.386E-03 0.97 3.0 T 10 -130.2881053 -0.172232E-06 0.147E-03 0.97 8.0 T 11 -130.2881053 -0.161880E-07 0.121E-03 0.97 9.7 T 12 -130.2881053 -0.176039E-07 0.329E-04 0.97 35.6 T 13 -130.2881053 -0.610044E-09 0.240E-04 0.97 48.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.027 sec * total energy : -128.6343173 Eh change -0.8740057E-04 Eh gradient norm : 0.0041341 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0371081 α lambda -0.7157311E-04 maximum displ.: 0.0144945 α in ANC's #14, #7, #111, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -130.2925554 -0.130293E+03 0.149E-02 0.97 0.0 T 2 -130.2925558 -0.334858E-06 0.996E-03 0.97 1.2 T 3 -130.2925546 0.115923E-05 0.135E-02 0.96 1.0 T 4 -130.2925559 -0.130356E-05 0.469E-03 0.97 2.5 T 5 -130.2925562 -0.275505E-06 0.215E-03 0.97 5.4 T 6 -130.2925562 -0.121704E-07 0.172E-03 0.97 6.8 T 7 -130.2925562 -0.245788E-07 0.123E-03 0.97 9.5 T 8 -130.2925562 -0.113311E-07 0.100E-03 0.97 11.7 T 9 -130.2925562 -0.516769E-08 0.565E-04 0.97 20.7 T 10 -130.2925562 -0.216318E-08 0.276E-04 0.97 42.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6343641 Eh change -0.4679607E-04 Eh gradient norm : 0.0011672 Eh/α predicted -0.3600479E-04 ( -23.06%) displ. norm : 0.0742256 α lambda -0.2610858E-04 maximum displ.: 0.0331588 α in ANC's #14, #7, #9, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -130.2957610 -0.130296E+03 0.227E-02 0.97 0.0 T 2 -130.2957613 -0.270195E-06 0.160E-02 0.97 1.0 T 3 -130.2957609 0.362025E-06 0.143E-02 0.97 1.0 T 4 -130.2957614 -0.451818E-06 0.130E-02 0.97 1.0 T 5 -130.2957623 -0.951125E-06 0.242E-03 0.97 4.8 T 6 -130.2957623 -0.301940E-07 0.184E-03 0.97 6.3 T 7 -130.2957624 -0.137334E-07 0.154E-03 0.97 7.6 T 8 -130.2957624 -0.158564E-07 0.105E-03 0.97 11.2 T 9 -130.2957624 0.351127E-08 0.866E-04 0.97 13.5 T 10 -130.2957624 -0.133676E-07 0.422E-04 0.97 27.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6343790 Eh change -0.1490067E-04 Eh gradient norm : 0.0020661 Eh/α predicted -0.1308762E-04 ( -12.17%) displ. norm : 0.0746286 α lambda -0.3448872E-04 maximum displ.: 0.0331834 α in ANC's #14, #7, #9, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -130.2968517 -0.130297E+03 0.250E-02 0.97 0.0 T 2 -130.2968479 0.383380E-05 0.283E-02 0.97 1.0 T 3 -130.2968528 -0.494170E-05 0.159E-02 0.97 1.0 T 4 -130.2968538 -0.954658E-06 0.973E-03 0.97 1.2 T 5 -130.2968540 -0.257559E-06 0.321E-03 0.97 3.7 T 6 -130.2968540 -0.351543E-07 0.142E-03 0.97 8.2 T 7 -130.2968541 -0.557219E-08 0.885E-04 0.97 13.2 T 8 -130.2968541 -0.322601E-08 0.652E-04 0.97 18.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6343906 Eh change -0.1159187E-04 Eh gradient norm : 0.0025735 Eh/α predicted -0.1734087E-04 ( 49.60%) displ. norm : 0.0314283 α lambda -0.2393909E-04 maximum displ.: 0.0136785 α in ANC's #7, #14, #9, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -130.2951329 -0.130295E+03 0.971E-03 0.97 0.0 T 2 -130.2951328 0.907409E-07 0.763E-03 0.97 1.5 T 3 -130.2951328 0.653333E-07 0.733E-03 0.97 1.6 T 4 -130.2951331 -0.327479E-06 0.503E-03 0.97 2.3 T 5 -130.2951332 -0.940811E-07 0.102E-03 0.97 11.5 T 6 -130.2951332 -0.123659E-07 0.790E-04 0.97 14.8 T 7 -130.2951332 -0.631837E-08 0.561E-04 0.97 20.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344086 Eh change -0.1802130E-04 Eh gradient norm : 0.0012031 Eh/α predicted -0.1198513E-04 ( -33.49%) displ. norm : 0.1230865 α lambda -0.2219595E-04 maximum displ.: 0.0565977 α in ANC's #7, #14, #9, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -130.2922736 -0.130292E+03 0.330E-02 0.97 0.0 T 2 -130.2922715 0.213607E-05 0.261E-02 0.97 1.0 T 3 -130.2922685 0.297897E-05 0.296E-02 0.97 1.0 T 4 -130.2922749 -0.637316E-05 0.102E-02 0.97 1.1 T 5 -130.2922754 -0.498478E-06 0.289E-03 0.97 4.0 T 6 -130.2922754 -0.542310E-07 0.217E-03 0.97 5.4 T 7 -130.2922755 -0.325885E-07 0.150E-03 0.97 7.8 T 8 -130.2922755 -0.914775E-08 0.113E-03 0.97 10.4 T 9 -130.2922755 -0.732709E-08 0.914E-04 0.97 12.8 T 10 -130.2922755 -0.678259E-08 0.479E-04 0.97 24.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344236 Eh change -0.1505182E-04 Eh gradient norm : 0.0014776 Eh/α predicted -0.1117581E-04 ( -25.75%) displ. norm : 0.0491320 α lambda -0.6912579E-05 maximum displ.: 0.0239556 α in ANC's #7, #9, #14, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -130.2932137 -0.130293E+03 0.132E-02 0.97 0.0 T 2 -130.2932135 0.222582E-06 0.994E-03 0.97 1.2 T 3 -130.2932129 0.594228E-06 0.123E-02 0.97 1.0 T 4 -130.2932138 -0.943003E-06 0.295E-03 0.97 4.0 T 5 -130.2932139 -0.479577E-07 0.976E-04 0.97 12.0 T 6 -130.2932139 -0.166941E-08 0.730E-04 0.97 16.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344317 Eh change -0.8110985E-05 Eh gradient norm : 0.0008547 Eh/α predicted -0.3461321E-05 ( -57.33%) displ. norm : 0.1086643 α lambda -0.1361166E-04 maximum displ.: 0.0518656 α in ANC's #7, #9, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -130.2951768 -0.130295E+03 0.300E-02 0.97 0.0 T 2 -130.2951768 0.339645E-07 0.191E-02 0.97 1.0 T 3 -130.2951730 0.382057E-05 0.275E-02 0.97 1.0 T 4 -130.2951772 -0.427345E-05 0.614E-03 0.97 1.9 T 5 -130.2951774 -0.208519E-06 0.214E-03 0.97 5.5 T 6 -130.2951775 -0.665852E-08 0.165E-03 0.97 7.1 T 7 -130.2951775 -0.119497E-07 0.101E-03 0.97 11.6 T 8 -130.2951775 -0.521760E-08 0.695E-04 0.97 16.8 T 9 -130.2951775 -0.204514E-08 0.522E-04 0.97 22.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344441 Eh change -0.1237680E-04 Eh gradient norm : 0.0009605 Eh/α predicted -0.6846189E-05 ( -44.69%) displ. norm : 0.1042608 α lambda -0.7738492E-05 maximum displ.: 0.0504272 α in ANC's #9, #7, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -130.2950333 -0.130295E+03 0.289E-02 0.97 0.0 T 2 -130.2950331 0.220648E-06 0.190E-02 0.97 1.0 T 3 -130.2950298 0.334056E-05 0.261E-02 0.96 1.0 T 4 -130.2950336 -0.385821E-05 0.770E-03 0.97 1.5 T 5 -130.2950339 -0.258984E-06 0.203E-03 0.97 5.8 T 6 -130.2950339 -0.856318E-08 0.148E-03 0.97 7.9 T 7 -130.2950339 -0.462919E-08 0.845E-04 0.97 13.9 T 8 -130.2950339 -0.418981E-08 0.623E-04 0.97 18.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344525 Eh change -0.8428198E-05 Eh gradient norm : 0.0009307 Eh/α predicted -0.3889782E-05 ( -53.85%) displ. norm : 0.1049218 α lambda -0.6862865E-05 maximum displ.: 0.0519316 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -130.2944187 -0.130294E+03 0.285E-02 0.97 0.0 T 2 -130.2944184 0.278732E-06 0.189E-02 0.97 1.0 T 3 -130.2944152 0.320362E-05 0.256E-02 0.96 1.0 T 4 -130.2944189 -0.371672E-05 0.840E-03 0.97 1.4 T 5 -130.2944192 -0.260924E-06 0.184E-03 0.97 6.4 T 6 -130.2944192 -0.608352E-08 0.132E-03 0.97 8.9 T 7 -130.2944192 -0.828121E-08 0.785E-04 0.97 14.9 T 8 -130.2944192 -0.291121E-08 0.643E-04 0.97 18.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344604 Eh change -0.7813314E-05 Eh gradient norm : 0.0006064 Eh/α predicted -0.3452374E-05 ( -55.81%) displ. norm : 0.1153314 α lambda -0.7593874E-05 maximum displ.: 0.0605773 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -130.2939073 -0.130294E+03 0.314E-02 0.97 0.0 T 2 -130.2939073 0.160146E-07 0.195E-02 0.97 1.0 T 3 -130.2939042 0.304031E-05 0.246E-02 0.97 1.0 T 4 -130.2939075 -0.327844E-05 0.954E-03 0.97 1.2 T 5 -130.2939079 -0.419708E-06 0.244E-03 0.97 4.8 T 6 -130.2939080 -0.149200E-07 0.170E-03 0.97 6.9 T 7 -130.2939080 -0.947159E-08 0.944E-04 0.97 12.4 T 8 -130.2939080 -0.506438E-08 0.709E-04 0.97 16.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344687 Eh change -0.8379047E-05 Eh gradient norm : 0.0006150 Eh/α predicted -0.3821225E-05 ( -54.40%) displ. norm : 0.1343031 α lambda -0.7983418E-05 maximum displ.: 0.0715266 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -130.2934847 -0.130293E+03 0.351E-02 0.97 0.0 T 2 -130.2934847 0.477229E-08 0.209E-02 0.97 1.0 T 3 -130.2934776 0.717379E-05 0.326E-02 0.97 1.0 T 4 -130.2934853 -0.769879E-05 0.681E-03 0.97 1.7 T 5 -130.2934854 -0.183495E-06 0.256E-03 0.97 4.6 T 6 -130.2934854 0.104164E-07 0.189E-03 0.97 6.2 T 7 -130.2934855 -0.361894E-07 0.112E-03 0.97 10.5 T 8 -130.2934855 -0.754099E-08 0.775E-04 0.97 15.1 T 9 -130.2934855 -0.281509E-08 0.465E-04 0.97 25.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344780 Eh change -0.9220653E-05 Eh gradient norm : 0.0008675 Eh/α predicted -0.4027389E-05 ( -56.32%) displ. norm : 0.1753769 α lambda -0.1039702E-04 maximum displ.: 0.0940462 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -130.2932210 -0.130293E+03 0.446E-02 0.97 0.0 T 2 -130.2932210 0.167968E-07 0.261E-02 0.97 1.0 T 3 -130.2932059 0.151310E-04 0.432E-02 0.97 1.0 T 4 -130.2932217 -0.157741E-04 0.684E-03 0.97 1.7 T 5 -130.2932221 -0.443276E-06 0.328E-03 0.97 3.6 T 6 -130.2932221 0.318735E-07 0.256E-03 0.97 4.6 T 7 -130.2932222 -0.635376E-07 0.115E-03 0.97 10.2 T 8 -130.2932222 -0.828433E-08 0.924E-04 0.97 12.7 T 9 -130.2932222 -0.639406E-08 0.684E-04 0.97 17.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6344901 Eh change -0.1217589E-04 Eh gradient norm : 0.0011347 Eh/α predicted -0.5270538E-05 ( -56.71%) displ. norm : 0.2441352 α lambda -0.1467873E-04 maximum displ.: 0.1317833 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -130.2932107 -0.130293E+03 0.616E-02 0.97 0.0 T 2 -130.2932109 -0.241586E-06 0.354E-02 0.97 1.0 T 3 -130.2931879 0.230209E-04 0.552E-02 0.97 1.0 T 4 -130.2932121 -0.241998E-04 0.961E-03 0.97 1.2 T 5 -130.2932127 -0.540928E-06 0.431E-03 0.97 2.7 T 6 -130.2932126 0.794118E-07 0.397E-03 0.97 2.9 T 7 -130.2932127 -0.147354E-06 0.177E-03 0.97 6.6 T 8 -130.2932127 -0.132535E-07 0.125E-03 0.97 9.4 T 9 -130.2932128 -0.743009E-08 0.751E-04 0.97 15.6 T 10 -130.2932128 -0.414491E-08 0.598E-04 0.97 19.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6345067 Eh change -0.1653050E-04 Eh gradient norm : 0.0010810 Eh/α predicted -0.7535490E-05 ( -54.41%) displ. norm : 0.2516855 α lambda -0.1399241E-04 maximum displ.: 0.1377665 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -130.2933323 -0.130293E+03 0.610E-02 0.97 0.0 T 2 -130.2933324 -0.112396E-06 0.356E-02 0.97 1.0 T 3 -130.2933136 0.187931E-04 0.548E-02 0.97 1.0 T 4 -130.2933336 -0.200327E-04 0.962E-03 0.97 1.2 T 5 -130.2933339 -0.305640E-06 0.405E-03 0.97 2.9 T 6 -130.2933339 0.375271E-07 0.368E-03 0.97 3.2 T 7 -130.2933340 -0.971993E-07 0.159E-03 0.97 7.4 T 8 -130.2933340 -0.864716E-08 0.123E-03 0.97 9.5 T 9 -130.2933340 -0.879254E-08 0.784E-04 0.97 14.9 T 10 -130.2933340 -0.420656E-08 0.371E-04 0.97 31.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6345232 Eh change -0.1657396E-04 Eh gradient norm : 0.0007795 Eh/α predicted -0.7198183E-05 ( -56.57%) displ. norm : 0.2229752 α lambda -0.1322113E-04 maximum displ.: 0.1239883 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -130.2937745 -0.130294E+03 0.518E-02 0.97 0.0 T 2 -130.2937742 0.255256E-06 0.312E-02 0.97 1.0 T 3 -130.2937581 0.161551E-04 0.513E-02 0.97 1.0 T 4 -130.2937754 -0.173684E-04 0.765E-03 0.97 1.5 T 5 -130.2937757 -0.243311E-06 0.347E-03 0.97 3.4 T 6 -130.2937757 0.953176E-08 0.274E-03 0.97 4.3 T 7 -130.2937757 -0.538183E-07 0.136E-03 0.97 8.6 T 8 -130.2937757 -0.670488E-08 0.992E-04 0.97 11.8 T 9 -130.2937757 -0.651733E-08 0.577E-04 0.97 20.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6345397 Eh change -0.1644123E-04 Eh gradient norm : 0.0005212 Eh/α predicted -0.6761603E-05 ( -58.87%) displ. norm : 0.2787974 α lambda -0.1739533E-04 maximum displ.: 0.1550096 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -130.2941417 -0.130294E+03 0.632E-02 0.97 0.0 T 2 -130.2941406 0.108105E-05 0.400E-02 0.97 1.0 T 3 -130.2941195 0.211243E-04 0.637E-02 0.96 1.0 T 4 -130.2941433 -0.238635E-04 0.102E-02 0.97 1.1 T 5 -130.2941437 -0.376096E-06 0.440E-03 0.97 2.7 T 6 -130.2941437 -0.197508E-07 0.336E-03 0.97 3.5 T 7 -130.2941438 -0.468862E-07 0.153E-03 0.97 7.6 T 8 -130.2941438 0.109816E-07 0.136E-03 0.97 8.6 T 9 -130.2941438 -0.119938E-07 0.112E-03 0.97 10.5 T 10 -130.2941438 -0.261175E-07 0.461E-04 0.97 25.4 T 11 -130.2941438 -0.539274E-09 0.172E-04 0.97 68.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6345619 Eh change -0.2223597E-04 Eh gradient norm : 0.0008646 Eh/α predicted -0.8998827E-05 ( -59.53%) displ. norm : 0.3871017 α lambda -0.2422574E-04 maximum displ.: 0.2149403 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -130.2939353 -0.130294E+03 0.860E-02 0.96 0.0 T 2 -130.2939286 0.677016E-05 0.618E-02 0.97 1.0 T 3 -130.2939034 0.251199E-04 0.805E-02 0.96 1.0 T 4 -130.2939387 -0.352762E-04 0.221E-02 0.96 1.0 T 5 -130.2939404 -0.170934E-05 0.603E-03 0.96 1.9 T 6 -130.2939405 -0.375871E-07 0.500E-03 0.96 2.3 T 7 -130.2939405 -0.816054E-07 0.211E-03 0.96 5.5 T 8 -130.2939405 -0.220817E-08 0.192E-03 0.96 6.1 T 9 -130.2939406 -0.315059E-07 0.136E-03 0.96 8.6 T 10 -130.2939406 -0.204781E-07 0.437E-04 0.96 26.8 T 11 -130.2939406 -0.418169E-09 0.356E-04 0.96 32.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6345926 Eh change -0.3071321E-04 Eh gradient norm : 0.0012045 Eh/α predicted -0.1292321E-04 ( -57.92%) displ. norm : 0.4107995 α lambda -0.2822288E-04 maximum displ.: 0.2297866 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -130.2941429 -0.130294E+03 0.872E-02 0.95 0.0 T 2 -130.2941316 0.112812E-04 0.706E-02 0.96 1.0 T 3 -130.2941265 0.513068E-05 0.696E-02 0.95 1.0 T 4 -130.2941466 -0.201226E-04 0.315E-02 0.96 1.0 T 5 -130.2941500 -0.334494E-05 0.694E-03 0.96 1.7 T 6 -130.2941501 -0.108505E-06 0.499E-03 0.96 2.3 T 7 -130.2941501 -0.509386E-07 0.247E-03 0.96 4.7 T 8 -130.2941502 -0.408039E-07 0.202E-03 0.96 5.8 T 9 -130.2941502 -0.254789E-07 0.135E-03 0.96 8.6 T 10 -130.2941502 -0.133391E-07 0.601E-04 0.96 19.5 T 11 -130.2941502 -0.487489E-08 0.436E-04 0.96 26.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6346305 Eh change -0.3790525E-04 Eh gradient norm : 0.0013023 Eh/α predicted -0.1517228E-04 ( -59.97%) displ. norm : 0.5979887 α lambda -0.4186240E-04 maximum displ.: 0.3366290 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -130.2930941 -0.130293E+03 0.126E-01 0.94 0.0 T 2 -130.2930570 0.371218E-04 0.115E-01 0.96 1.0 T 3 -130.2930760 -0.190351E-04 0.920E-02 0.94 1.0 T 4 -130.2931045 -0.284756E-04 0.512E-02 0.95 1.0 T 5 -130.2931133 -0.878967E-05 0.109E-02 0.95 1.1 T 6 -130.2931137 -0.374809E-06 0.681E-03 0.95 1.7 T 7 -130.2931138 -0.608962E-07 0.383E-03 0.95 3.1 T 8 -130.2931139 -0.107998E-06 0.287E-03 0.95 4.1 T 9 -130.2931139 -0.446659E-07 0.201E-03 0.95 5.8 T 10 -130.2931139 -0.328277E-07 0.775E-04 0.95 15.1 T 11 -130.2931139 -0.408582E-08 0.761E-04 0.95 15.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6346856 Eh change -0.5503222E-04 Eh gradient norm : 0.0016245 Eh/α predicted -0.2426221E-04 ( -55.91%) displ. norm : 0.6223961 α lambda -0.4974694E-04 maximum displ.: 0.3491146 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -130.2938933 -0.130294E+03 0.122E-01 0.93 0.0 T 2 -130.2938472 0.461371E-04 0.125E-01 0.95 1.0 T 3 -130.2938931 -0.459246E-04 0.794E-02 0.93 1.0 T 4 -130.2939064 -0.132884E-04 0.548E-02 0.94 1.0 T 5 -130.2939167 -0.102769E-04 0.125E-02 0.94 1.0 T 6 -130.2939173 -0.625359E-06 0.647E-03 0.94 1.8 T 7 -130.2939173 -0.288329E-07 0.415E-03 0.94 2.8 T 8 -130.2939174 -0.128066E-06 0.300E-03 0.94 3.9 T 9 -130.2939175 -0.554253E-07 0.209E-03 0.94 5.6 T 10 -130.2939175 -0.284018E-07 0.108E-03 0.94 10.8 T 11 -130.2939175 -0.101885E-07 0.790E-04 0.94 14.8 T 12 -130.2939175 -0.856451E-08 0.222E-04 0.94 52.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.027 sec * total energy : -128.6347421 Eh change -0.5649100E-04 Eh gradient norm : 0.0014078 Eh/α predicted -0.2915642E-04 ( -48.39%) displ. norm : 0.6410219 α lambda -0.4038080E-04 maximum displ.: 0.3681869 α in ANC's #1, #4, #9, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -130.2914704 -0.130291E+03 0.129E-01 0.93 0.0 T 2 -130.2914223 0.480961E-04 0.126E-01 0.94 1.0 T 3 -130.2914605 -0.381716E-04 0.914E-02 0.92 1.0 T 4 -130.2914843 -0.238816E-04 0.545E-02 0.93 1.0 T 5 -130.2914946 -0.102342E-04 0.128E-02 0.93 1.0 T 6 -130.2914953 -0.684881E-06 0.674E-03 0.93 1.7 T 7 -130.2914953 -0.461993E-07 0.413E-03 0.93 2.8 T 8 -130.2914954 -0.116527E-06 0.300E-03 0.93 3.9 T 9 -130.2914955 -0.533888E-07 0.221E-03 0.93 5.3 T 10 -130.2914955 -0.356507E-07 0.102E-03 0.93 11.5 T 11 -130.2914955 0.787492E-08 0.105E-03 0.93 11.1 T 12 -130.2914955 -0.263377E-07 0.231E-04 0.93 50.8 T 13 -130.2914955 -0.528530E-09 0.157E-04 0.93 74.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.027 sec * total energy : -128.6347778 Eh change -0.3573775E-04 Eh gradient norm : 0.0025783 Eh/α predicted -0.2387903E-04 ( -33.18%) displ. norm : 0.2132192 α lambda -0.3945554E-04 maximum displ.: 0.1273534 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -130.2944744 -0.130294E+03 0.377E-02 0.93 0.0 T 2 -130.2944706 0.386249E-05 0.424E-02 0.93 1.0 T 3 -130.2944764 -0.584449E-05 0.219E-02 0.93 1.0 T 4 -130.2944766 -0.219859E-06 0.173E-02 0.93 1.0 T 5 -130.2944777 -0.110220E-05 0.543E-03 0.93 2.2 T 6 -130.2944779 -0.164830E-06 0.271E-03 0.93 4.3 T 7 -130.2944779 -0.204343E-07 0.193E-03 0.93 6.1 T 8 -130.2944780 -0.236880E-07 0.148E-03 0.93 7.9 T 9 -130.2944780 -0.129821E-07 0.119E-03 0.93 9.8 T 10 -130.2944780 -0.114525E-07 0.550E-04 0.93 21.3 T 11 -130.2944780 0.209133E-08 0.499E-04 0.93 23.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6348024 Eh change -0.2462353E-04 Eh gradient norm : 0.0017804 Eh/α predicted -0.2062766E-04 ( -16.23%) displ. norm : 0.3314338 α lambda -0.3171881E-04 maximum displ.: 0.1962414 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -130.2954175 -0.130295E+03 0.653E-02 0.93 0.0 T 2 -130.2954107 0.688131E-05 0.610E-02 0.93 1.0 T 3 -130.2954168 -0.613553E-05 0.454E-02 0.92 1.0 T 4 -130.2954209 -0.407634E-05 0.260E-02 0.93 1.0 T 5 -130.2954235 -0.259398E-05 0.712E-03 0.93 1.6 T 6 -130.2954237 -0.271474E-06 0.375E-03 0.93 3.1 T 7 -130.2954238 -0.355255E-07 0.214E-03 0.93 5.5 T 8 -130.2954238 -0.264931E-07 0.147E-03 0.93 8.0 T 9 -130.2954238 -0.404196E-08 0.130E-03 0.93 9.0 T 10 -130.2954238 -0.162031E-07 0.896E-04 0.93 13.1 T 11 -130.2954238 0.126326E-08 0.521E-04 0.93 22.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6348288 Eh change -0.2634413E-04 Eh gradient norm : 0.0022286 Eh/α predicted -0.1663501E-04 ( -36.85%) displ. norm : 0.1466606 α lambda -0.2763575E-04 maximum displ.: 0.0881029 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -130.2954924 -0.130295E+03 0.303E-02 0.93 0.0 T 2 -130.2954923 0.405117E-07 0.225E-02 0.93 1.0 T 3 -130.2954923 0.603235E-07 0.210E-02 0.93 1.0 T 4 -130.2954929 -0.668309E-06 0.880E-03 0.93 1.3 T 5 -130.2954932 -0.268072E-06 0.235E-03 0.93 5.0 T 6 -130.2954932 -0.323777E-08 0.216E-03 0.93 5.4 T 7 -130.2954932 -0.246640E-07 0.117E-03 0.93 10.0 T 8 -130.2954932 -0.710995E-08 0.748E-04 0.93 15.6 T 9 -130.2954932 -0.190451E-08 0.588E-04 0.93 19.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -128.6348508 Eh change -0.2205014E-04 Eh gradient norm : 0.0017756 Eh/α predicted -0.1411590E-04 ( -35.98%) displ. norm : 0.3248252 α lambda -0.4270227E-04 maximum displ.: 0.1932387 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -130.2937762 -0.130294E+03 0.713E-02 0.93 0.0 T 2 -130.2937762 0.682518E-07 0.477E-02 0.93 1.0 T 3 -130.2937721 0.401833E-05 0.483E-02 0.93 1.0 T 4 -130.2937770 -0.487525E-05 0.167E-02 0.93 1.0 T 5 -130.2937794 -0.238745E-05 0.628E-03 0.93 1.9 T 6 -130.2937795 -0.110500E-06 0.382E-03 0.93 3.1 T 7 -130.2937795 -0.782182E-08 0.273E-03 0.93 4.3 T 8 -130.2937796 -0.503560E-07 0.154E-03 0.93 7.6 T 9 -130.2937796 -0.724702E-08 0.118E-03 0.93 9.9 T 10 -130.2937796 -0.645565E-08 0.744E-04 0.93 15.7 T 11 -130.2937796 -0.539981E-08 0.611E-04 0.93 19.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.027 sec * total energy : -128.6348888 Eh change -0.3794571E-04 Eh gradient norm : 0.0018077 Eh/α predicted -0.2235459E-04 ( -41.09%) displ. norm : 0.1589965 α lambda -0.1954213E-04 maximum displ.: 0.0874689 α in ANC's #1, #4, #7, ... * RMSD in coord.: 0.6242069 α energy gain -0.6588918E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9276824411318014E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010077 0.010131 0.010226 0.010285 0.010350 0.010535 0.010650 0.010722 0.010924 0.011379 0.011474 Highest eigenvalues 2.096973 2.159736 2.183503 2.296473 2.320912 2.323423 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -130.2938858 -0.130294E+03 0.368E-02 0.93 0.0 T 2 -130.2938858 0.503535E-07 0.231E-02 0.93 1.0 T 3 -130.2938827 0.310217E-05 0.272E-02 0.93 1.0 T 4 -130.2938857 -0.306555E-05 0.120E-02 0.93 1.0 T 5 -130.2938866 -0.852358E-06 0.275E-03 0.93 4.3 T 6 -130.2938866 -0.849531E-08 0.230E-03 0.93 5.1 T 7 -130.2938866 -0.719785E-08 0.111E-03 0.93 10.6 T 8 -130.2938866 -0.590643E-08 0.917E-04 0.93 12.8 T 9 -130.2938866 -0.956555E-08 0.627E-04 0.93 18.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6349122 Eh change -0.2346311E-04 Eh gradient norm : 0.0015628 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0466077 α lambda -0.1773295E-04 maximum displ.: 0.0200016 α in ANC's #24, #4, #10, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -130.2943875 -0.130294E+03 0.190E-02 0.93 0.0 T 2 -130.2943874 0.129757E-06 0.135E-02 0.93 1.0 T 3 -130.2943869 0.438892E-06 0.148E-02 0.93 1.0 T 4 -130.2943877 -0.742419E-06 0.663E-03 0.93 1.8 T 5 -130.2943878 -0.131899E-06 0.150E-03 0.93 7.8 T 6 -130.2943878 0.110995E-07 0.166E-03 0.93 7.0 T 7 -130.2943878 -0.245782E-07 0.864E-04 0.93 13.5 T 8 -130.2943878 -0.475072E-08 0.453E-04 0.93 25.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6349288 Eh change -0.1659512E-04 Eh gradient norm : 0.0008052 Eh/α predicted -0.8970685E-05 ( -45.94%) displ. norm : 0.0887902 α lambda -0.1984052E-04 maximum displ.: 0.0296693 α in ANC's #4, #9, #10, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -130.2947338 -0.130295E+03 0.281E-02 0.93 0.0 T 2 -130.2947333 0.488038E-06 0.244E-02 0.93 1.0 T 3 -130.2947346 -0.131908E-05 0.136E-02 0.93 1.0 T 4 -130.2947337 0.916084E-06 0.135E-02 0.93 1.0 T 5 -130.2947351 -0.140928E-05 0.370E-03 0.93 3.2 T 6 -130.2947352 -0.574177E-07 0.119E-03 0.93 9.9 T 7 -130.2947352 -0.268241E-08 0.100E-03 0.93 11.7 T 8 -130.2947352 -0.501450E-08 0.700E-04 0.93 16.7 T 9 -130.2947352 -0.208169E-08 0.466E-04 0.93 25.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -128.6349430 Eh change -0.1419431E-04 Eh gradient norm : 0.0016567 Eh/α predicted -0.9959214E-05 ( -29.84%) displ. norm : 0.1753332 α lambda -0.3488193E-04 maximum displ.: 0.0678613 α in ANC's #4, #9, #10, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -130.2945292 -0.130295E+03 0.494E-02 0.93 0.0 T 2 -130.2945258 0.343357E-05 0.419E-02 0.93 1.0 T 3 -130.2945266 -0.786676E-06 0.383E-02 0.93 1.0 T 4 -130.2945313 -0.475072E-05 0.194E-02 0.93 1.0 T 5 -130.2945325 -0.114868E-05 0.531E-03 0.93 2.2 T 6 -130.2945327 -0.222896E-06 0.282E-03 0.93 4.1 T 7 -130.2945327 -0.399200E-08 0.226E-03 0.93 5.2 T 8 -130.2945327 -0.353005E-07 0.114E-03 0.93 10.3 T 9 -130.2945327 -0.606482E-08 0.757E-04 0.93 15.5 T 10 -130.2945327 -0.128702E-08 0.663E-04 0.93 17.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6349464 Eh change -0.3432578E-05 Eh gradient norm : 0.0028569 Eh/α predicted -0.1768010E-04 ( 415.07%) displ. norm : 0.0232133 α lambda -0.2889034E-04 maximum displ.: 0.0088117 α in ANC's #6, #28, #24, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -130.2944958 -0.130294E+03 0.106E-02 0.93 0.0 T 2 -130.2944958 0.616911E-07 0.817E-03 0.93 1.4 T 3 -130.2944957 0.986943E-07 0.862E-03 0.93 1.4 T 4 -130.2944960 -0.284115E-06 0.413E-03 0.93 2.8 T 5 -130.2944960 -0.683652E-07 0.115E-03 0.93 10.2 T 6 -130.2944960 -0.741062E-08 0.739E-04 0.93 15.8 T 7 -130.2944960 -0.113104E-08 0.442E-04 0.93 26.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6349681 Eh change -0.2168802E-04 Eh gradient norm : 0.0015079 Eh/α predicted -0.1445447E-04 ( -33.35%) displ. norm : 0.0837609 α lambda -0.2463795E-04 maximum displ.: 0.0338769 α in ANC's #4, #9, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -130.2945088 -0.130295E+03 0.245E-02 0.93 0.0 T 2 -130.2945090 -0.176490E-06 0.154E-02 0.93 1.0 T 3 -130.2945082 0.782275E-06 0.182E-02 0.93 1.0 T 4 -130.2945092 -0.100104E-05 0.809E-03 0.93 1.4 T 5 -130.2945095 -0.239871E-06 0.181E-03 0.93 6.5 T 6 -130.2945094 0.212515E-07 0.229E-03 0.93 5.1 T 7 -130.2945095 -0.395291E-07 0.102E-03 0.93 11.5 T 8 -130.2945095 -0.709090E-08 0.705E-04 0.93 16.6 T 9 -130.2945095 0.611124E-09 0.666E-04 0.93 17.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6349866 Eh change -0.1842056E-04 Eh gradient norm : 0.0011981 Eh/α predicted -0.1235784E-04 ( -32.91%) displ. norm : 0.0868883 α lambda -0.1020297E-04 maximum displ.: 0.0437607 α in ANC's #4, #9, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -130.2944959 -0.130294E+03 0.206E-02 0.93 0.0 T 2 -130.2944956 0.206867E-06 0.140E-02 0.93 1.0 T 3 -130.2944941 0.157222E-05 0.195E-02 0.94 1.0 T 4 -130.2944961 -0.198100E-05 0.591E-03 0.93 2.0 T 5 -130.2944962 -0.108282E-06 0.156E-03 0.93 7.5 T 6 -130.2944962 -0.131146E-08 0.147E-03 0.93 8.0 T 7 -130.2944962 -0.105357E-07 0.808E-04 0.93 14.5 T 8 -130.2944962 -0.317871E-08 0.485E-04 0.93 24.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.028 sec * total energy : -128.6350005 Eh change -0.1395362E-04 Eh gradient norm : 0.0009945 Eh/α predicted -0.5118825E-05 ( -63.32%) displ. norm : 0.2374188 α lambda -0.2698365E-04 maximum displ.: 0.1184418 α in ANC's #4, #8, #9, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -130.2943584 -0.130294E+03 0.549E-02 0.94 0.0 T 2 -130.2943570 0.145974E-05 0.362E-02 0.94 1.0 T 3 -130.2943412 0.158033E-04 0.540E-02 0.94 1.0 T 4 -130.2943600 -0.188221E-04 0.150E-02 0.94 1.0 T 5 -130.2943607 -0.689503E-06 0.361E-03 0.94 3.2 T 6 -130.2943607 0.334845E-08 0.348E-03 0.94 3.4 T 7 -130.2943607 -0.592125E-07 0.194E-03 0.94 6.0 T 8 -130.2943608 -0.196158E-07 0.121E-03 0.94 9.7 T 9 -130.2943608 -0.683985E-08 0.911E-04 0.94 12.8 T 10 -130.2943608 -0.484914E-08 0.367E-04 0.94 31.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6350294 Eh change -0.2887754E-04 Eh gradient norm : 0.0008589 Eh/α predicted -0.1383141E-04 ( -52.10%) displ. norm : 0.2564749 α lambda -0.2046868E-04 maximum displ.: 0.1327108 α in ANC's #4, #8, #9, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -130.2939579 -0.130294E+03 0.575E-02 0.94 0.0 T 2 -130.2939545 0.339878E-05 0.396E-02 0.94 1.0 T 3 -130.2939316 0.228554E-04 0.616E-02 0.95 1.0 T 4 -130.2939593 -0.276826E-04 0.151E-02 0.94 1.0 T 5 -130.2939606 -0.124495E-05 0.425E-03 0.94 2.8 T 6 -130.2939606 -0.693566E-08 0.379E-03 0.94 3.1 T 7 -130.2939606 -0.546546E-07 0.200E-03 0.94 5.8 T 8 -130.2939607 -0.224169E-07 0.125E-03 0.94 9.4 T 9 -130.2939607 -0.891913E-08 0.840E-04 0.94 13.9 T 10 -130.2939607 -0.470095E-08 0.382E-04 0.94 30.6 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6350476 Eh change -0.1825258E-04 Eh gradient norm : 0.0011272 Eh/α predicted -0.1053770E-04 ( -42.27%) displ. norm : 0.1285760 α lambda -0.9366634E-05 maximum displ.: 0.0743462 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -130.2943262 -0.130294E+03 0.283E-02 0.94 0.0 T 2 -130.2943249 0.130378E-05 0.219E-02 0.94 1.0 T 3 -130.2943235 0.139569E-05 0.230E-02 0.95 1.0 T 4 -130.2943266 -0.309782E-05 0.130E-02 0.94 1.0 T 5 -130.2943271 -0.512216E-06 0.226E-03 0.94 5.2 T 6 -130.2943272 -0.178204E-07 0.176E-03 0.94 6.6 T 7 -130.2943272 -0.393675E-08 0.979E-04 0.94 12.0 T 8 -130.2943272 -0.641754E-08 0.632E-04 0.94 18.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6350587 Eh change -0.1102805E-04 Eh gradient norm : 0.0006792 Eh/α predicted -0.4719771E-05 ( -57.20%) displ. norm : 0.0964434 α lambda -0.1045976E-04 maximum displ.: 0.0647613 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -130.2951602 -0.130295E+03 0.214E-02 0.94 0.0 T 2 -130.2951585 0.170296E-05 0.200E-02 0.94 1.0 T 3 -130.2951598 -0.136331E-05 0.144E-02 0.95 1.0 T 4 -130.2951608 -0.938479E-06 0.119E-02 0.94 1.0 T 5 -130.2951612 -0.432719E-06 0.244E-03 0.94 4.8 T 6 -130.2951612 -0.505573E-07 0.119E-03 0.94 9.9 T 7 -130.2951612 0.442657E-08 0.811E-04 0.94 14.4 T 8 -130.2951612 -0.105999E-08 0.682E-04 0.94 17.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6350715 Eh change -0.1285055E-04 Eh gradient norm : 0.0006566 Eh/α predicted -0.5255345E-05 ( -59.10%) displ. norm : 0.1388211 α lambda -0.1408945E-04 maximum displ.: 0.0927289 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -130.2951331 -0.130295E+03 0.298E-02 0.94 0.0 T 2 -130.2951296 0.359049E-05 0.270E-02 0.94 1.0 T 3 -130.2951317 -0.211019E-05 0.216E-02 0.95 1.0 T 4 -130.2951345 -0.285079E-05 0.165E-02 0.94 1.0 T 5 -130.2951352 -0.666907E-06 0.323E-03 0.94 3.6 T 6 -130.2951353 -0.741315E-07 0.157E-03 0.94 7.5 T 7 -130.2951352 0.423299E-08 0.103E-03 0.94 11.4 T 8 -130.2951352 0.271535E-08 0.934E-04 0.94 12.5 T 9 -130.2951353 -0.189427E-07 0.548E-04 0.94 21.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6350886 Eh change -0.1710393E-04 Eh gradient norm : 0.0009513 Eh/α predicted -0.7105684E-05 ( -58.46%) displ. norm : 0.1641856 α lambda -0.1402139E-04 maximum displ.: 0.1071513 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -130.2947739 -0.130295E+03 0.342E-02 0.94 0.0 T 2 -130.2947693 0.457587E-05 0.295E-02 0.94 1.0 T 3 -130.2947697 -0.413736E-06 0.282E-02 0.95 1.0 T 4 -130.2947755 -0.579292E-05 0.166E-02 0.94 1.0 T 5 -130.2947763 -0.733540E-06 0.319E-03 0.94 3.7 T 6 -130.2947763 -0.509995E-07 0.194E-03 0.94 6.0 T 7 -130.2947763 0.312554E-08 0.118E-03 0.94 9.9 T 8 -130.2947763 -0.449091E-09 0.100E-03 0.94 11.7 T 9 -130.2947763 -0.173654E-07 0.691E-04 0.94 16.9 T 10 -130.2947763 -0.680697E-08 0.398E-04 0.94 29.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351056 Eh change -0.1699018E-04 Eh gradient norm : 0.0008322 Eh/α predicted -0.7097463E-05 ( -58.23%) displ. norm : 0.1757470 α lambda -0.1345893E-04 maximum displ.: 0.1126947 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -130.2945305 -0.130295E+03 0.352E-02 0.94 0.0 T 2 -130.2945267 0.372949E-05 0.275E-02 0.94 1.0 T 3 -130.2945198 0.694929E-05 0.364E-02 0.95 1.0 T 4 -130.2945306 -0.107652E-04 0.135E-02 0.94 1.0 T 5 -130.2945325 -0.191896E-05 0.287E-03 0.94 4.1 T 6 -130.2945325 -0.227822E-07 0.208E-03 0.94 5.6 T 7 -130.2945325 -0.222707E-07 0.128E-03 0.94 9.2 T 8 -130.2945325 -0.867792E-08 0.819E-04 0.94 14.3 T 9 -130.2945325 0.171235E-08 0.766E-04 0.94 15.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351220 Eh change -0.1634737E-04 Eh gradient norm : 0.0006813 Eh/α predicted -0.6824527E-05 ( -58.25%) displ. norm : 0.2166719 α lambda -0.1561700E-04 maximum displ.: 0.1369050 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -130.2940605 -0.130294E+03 0.437E-02 0.94 0.0 T 2 -130.2940576 0.297215E-05 0.319E-02 0.94 1.0 T 3 -130.2940459 0.117111E-04 0.453E-02 0.95 1.0 T 4 -130.2940617 -0.158509E-04 0.144E-02 0.94 1.0 T 5 -130.2940629 -0.117829E-05 0.356E-03 0.94 3.3 T 6 -130.2940629 -0.414580E-07 0.279E-03 0.94 4.2 T 7 -130.2940630 -0.228725E-07 0.184E-03 0.94 6.4 T 8 -130.2940630 -0.202161E-07 0.104E-03 0.94 11.3 T 9 -130.2940630 -0.437640E-08 0.823E-04 0.94 14.2 T 10 -130.2940630 -0.257199E-08 0.622E-04 0.94 18.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351419 Eh change -0.1991388E-04 Eh gradient norm : 0.0006821 Eh/α predicted -0.7975644E-05 ( -59.95%) displ. norm : 0.3489761 α lambda -0.2349546E-04 maximum displ.: 0.2179366 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -130.2934892 -0.130293E+03 0.721E-02 0.95 0.0 T 2 -130.2934849 0.433409E-05 0.501E-02 0.94 1.0 T 3 -130.2934579 0.270051E-04 0.708E-02 0.95 1.0 T 4 -130.2934927 -0.347975E-04 0.227E-02 0.95 1.0 T 5 -130.2934941 -0.147328E-05 0.561E-03 0.95 2.1 T 6 -130.2934942 -0.880405E-07 0.455E-03 0.95 2.6 T 7 -130.2934943 -0.679573E-07 0.304E-03 0.95 3.8 T 8 -130.2934943 -0.514715E-07 0.167E-03 0.95 7.0 T 9 -130.2934944 -0.121575E-07 0.135E-03 0.95 8.7 T 10 -130.2934944 -0.995252E-08 0.900E-04 0.95 13.0 T 11 -130.2934944 -0.344539E-08 0.357E-04 0.95 32.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351652 Eh change -0.2330872E-04 Eh gradient norm : 0.0012454 Eh/α predicted -0.1238508E-04 ( -46.87%) displ. norm : 0.1587772 α lambda -0.1108046E-04 maximum displ.: 0.0973081 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -130.2941643 -0.130294E+03 0.335E-02 0.95 0.0 T 2 -130.2941641 0.225221E-06 0.237E-02 0.95 1.0 T 3 -130.2941632 0.880183E-06 0.242E-02 0.95 1.0 T 4 -130.2941646 -0.139773E-05 0.115E-02 0.95 1.0 T 5 -130.2941652 -0.552170E-06 0.275E-03 0.95 4.3 T 6 -130.2941652 -0.508811E-08 0.238E-03 0.95 4.9 T 7 -130.2941652 -0.549083E-07 0.140E-03 0.95 8.4 T 8 -130.2941653 -0.605283E-08 0.840E-04 0.95 13.9 T 9 -130.2941653 -0.329976E-09 0.688E-04 0.95 17.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -128.6351762 Eh change -0.1105640E-04 Eh gradient norm : 0.0011735 Eh/α predicted -0.5603937E-05 ( -49.31%) displ. norm : 0.1381813 α lambda -0.1160748E-04 maximum displ.: 0.0758055 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -130.2952428 -0.130295E+03 0.324E-02 0.95 0.0 T 2 -130.2952426 0.186385E-06 0.216E-02 0.95 1.0 T 3 -130.2952415 0.104269E-05 0.203E-02 0.95 1.0 T 4 -130.2952431 -0.154179E-05 0.722E-03 0.95 1.6 T 5 -130.2952436 -0.527745E-06 0.258E-03 0.95 4.5 T 6 -130.2952436 -0.455944E-08 0.174E-03 0.95 6.7 T 7 -130.2952436 -0.231702E-07 0.107E-03 0.95 10.9 T 8 -130.2952436 -0.355760E-08 0.914E-04 0.95 12.8 T 9 -130.2952436 -0.471110E-08 0.642E-04 0.95 18.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351874 Eh change -0.1119279E-04 Eh gradient norm : 0.0009605 Eh/α predicted -0.5856773E-05 ( -47.67%) displ. norm : 0.1082547 α lambda -0.6818184E-05 maximum displ.: 0.0593760 α in ANC's #4, #1, #7, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -130.2952660 -0.130295E+03 0.262E-02 0.95 0.0 T 2 -130.2952661 -0.114687E-06 0.161E-02 0.95 1.0 T 3 -130.2952642 0.184476E-05 0.176E-02 0.95 1.0 T 4 -130.2952661 -0.189185E-05 0.752E-03 0.95 1.6 T 5 -130.2952665 -0.402897E-06 0.208E-03 0.95 5.6 T 6 -130.2952665 -0.999395E-08 0.132E-03 0.95 8.9 T 7 -130.2952666 -0.846609E-08 0.822E-04 0.95 14.2 T 8 -130.2952666 -0.166901E-08 0.677E-04 0.95 17.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351937 Eh change -0.6285228E-05 Eh gradient norm : 0.0007453 Eh/α predicted -0.3430372E-05 ( -45.42%) displ. norm : 0.0513720 α lambda -0.4325622E-05 maximum displ.: 0.0296851 α in ANC's #7, #4, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -130.2956575 -0.130296E+03 0.150E-02 0.95 0.0 T 2 -130.2956575 0.593662E-07 0.995E-03 0.95 1.2 T 3 -130.2956558 0.166674E-05 0.159E-02 0.95 1.0 T 4 -130.2956577 -0.189374E-05 0.418E-03 0.95 2.8 T 5 -130.2956578 -0.103220E-06 0.124E-03 0.95 9.5 T 6 -130.2956578 -0.357051E-08 0.922E-04 0.95 12.7 T 7 -130.2956578 -0.418007E-08 0.606E-04 0.95 19.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -128.6351985 Eh change -0.4771007E-05 Eh gradient norm : 0.0005539 Eh/α predicted -0.2170221E-05 ( -54.51%) displ. norm : 0.0736797 α lambda -0.5628622E-05 maximum displ.: 0.0414264 α in ANC's #7, #4, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 112 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0223881 Eh -14.0487 kcal/mol total RMSD : 2.3087619 a0 1.2217 Å total power (kW/mol): -0.5248210 (step) -3.7184 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.808 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.397 sec ( 2.510%) ANC generation ... 0 min, 0.029 sec ( 0.184%) coordinate transformation ... 0 min, 0.006 sec ( 0.040%) single point calculation ... 0 min, 15.226 sec ( 96.317%) optimization log ... 0 min, 0.047 sec ( 0.294%) hessian update ... 0 min, 0.006 sec ( 0.038%) rational function ... 0 min, 0.041 sec ( 0.260%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -2.00783443824383 1.02279197758650 5.94682369834737 Mo -3.24503869856481 2.34665883386415 5.09772730098249 N -4.70039308833070 1.99080724679385 6.52945699625715 C -4.56524321930515 2.52295725567875 7.87615404515181 C -3.08384084195305 2.53454078821448 8.23310978096648 N -2.32943209681749 3.17704292856233 7.14398423881067 C -0.91955878510658 2.74430214012887 7.14961405665280 C -0.81855069547097 1.26134383776606 6.71673290770860 C -2.46109963135607 4.64533797509081 7.20736279478146 C -2.89676764040997 5.18368755438331 5.83757941134961 N -3.85771241458492 4.25029364808809 5.26715891164358 H 0.08880470004140 1.10052634645546 6.11854604434778 H -0.77993359932072 0.58758379389173 7.58212695619309 H -0.38396744190389 3.36329742076533 6.42394307180159 H -0.47837145442801 2.88541469061719 8.14357443478698 H -3.35130214250155 6.17715078113351 5.92773972698223 H -2.03645453233742 5.23914594896244 5.15457522624497 H -3.22698593429824 4.90839155680633 7.94141059685343 H -1.52007665275783 5.11127747695076 7.51410368235555 H -5.12531222018031 1.90101346903355 8.58409671945769 H -5.01155421161240 3.52827407490885 7.90938715938761 H -2.75043042244667 1.49966677321950 8.34576767366664 H -2.91678539612259 3.05699950315049 9.18223467790613 C -2.34491052619591 0.00830931358020 5.18997741141797 N -3.53752563798525 0.27693170030822 4.65719108603838 C -4.26947392547254 -0.40453625188849 3.73837972607650 O -5.03693691923845 0.21741192088171 3.01036022983578 C -4.14533944075793 -1.88689178647781 3.69029084398426 C -4.34130788932435 -2.54475283423930 2.47748650383815 C -4.24815299235605 -3.92329567292890 2.41051652337264 C -3.97350590173286 -4.66374874167225 3.54923965270746 C -3.80281907798929 -4.00115310484040 4.75341623597544 Br -3.43878480220897 -5.00299612549349 6.33564857834033 C -3.88389701649131 -2.62383262896709 4.84296787317949 C -5.02860618968272 4.69415017787125 4.87642336758051 N -5.49047445142745 5.89401932486864 5.08594053423318 C -6.67042017276191 6.23993854966235 4.49189581160982 O -7.11507034765296 5.70951152148748 3.47738423004190 C -7.37741456575491 7.35998976464406 5.16850089669366 C -8.51053292759912 7.91472927548930 4.57896607938510 C -9.21413989814747 8.91713489834714 5.22197104085866 C -8.80246027282287 9.37172390271153 6.46446822572972 C -7.67303115864959 8.81259942249590 7.03890728833424 Br -7.10636888869841 9.41201539613817 8.75424841706800 C -6.94968969218655 7.81985304245575 6.40957145824834 C -5.91630517238850 2.00031783386535 6.04324787380256 N -6.93100815909057 2.56008734526119 6.65117133894742 C -8.14887685083312 2.52501532297074 6.04433029646933 O -8.47808585948539 1.75674156011202 5.14371470006209 C -9.08918531804680 3.54143976469798 6.59792140659375 C -8.88012900468550 4.12688826438213 7.84276776919446 C -9.75847671774810 5.08517314506204 8.31583975582033 C -10.84188331828065 5.48196276182535 7.54924302583025 C -11.03617284173350 4.89383809798483 6.31033502021395 Br -12.51107068309656 5.45373072286316 5.24024491023323 C -10.18256985206800 3.92307466983343 5.82746408230723 H -1.71043812161567 -0.84877234528521 4.93432846776652 H -4.56402367185157 -1.95612383922480 1.60084526650263 H -4.39281855486046 -4.42861190065780 1.46863716055988 H -3.90158648774330 -5.73927264379551 3.50450211660514 H -3.77929056579131 -2.13185941772996 5.79851505719934 H -5.66553255000863 3.94985191821863 4.36693633013766 H -8.82682633104307 7.53744230759245 3.61752674075355 H -10.09365757342015 9.34107779656001 4.76225760380621 H -9.35213002195752 10.14583692354890 6.97784063093046 H -6.07154804357270 7.38781395043936 6.86143323312274 H -6.04242219697087 1.55001325547051 5.04506172087754 H -8.02805309951657 3.81386548662868 8.42391198293183 H -9.60016338583877 5.53616028721526 9.28354948533930 H -11.52621862000799 6.23717152582795 7.90361755723135 H -10.33247482520540 3.45975271363882 4.86253854448419 N -2.45326766821949 2.61236740426513 3.56882712515810 H -2.12025195176427 2.72691700193678 2.61762566997900 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0011 N1-C8=1.4367 N1-C24=1.3098 Mo2-N1=2.0011 Mo2-N3=2.0723 Mo2-N6=2.3906 Mo2-N11=2.0070 Mo2-C24=2.5073 Mo2-N25=2.1362 Mo2-C46=2.8548 Mo2-N72=1.7421 N3-Mo2=2.0723 N3-C4=1.4543 N3-C46=1.3096 C4-N3=1.4543 C4-C5=1.5238 C4-H20=1.0962 C4-H21=1.1004 C5-C4=1.5238 C5-N6=1.4725 C5-H22=1.0931 C5-H23=1.0962 N6-Mo2=2.3906 N6-C5=1.4725 N6-C7=1.4748 N6-C9=1.4755 C7-N6=1.4748 C7-C8=1.5481 C7-H14=1.0939 C7-H15=1.0966 C8-N1=1.4367 C8-C7=1.5481 C8-H12=1.0986 C8-H13=1.0974 C9-N6=1.4755 C9-C10=1.5349 C9-H18=1.0930 C9-H19=1.0939 C10-C9=1.5349 C10-N11=1.4560 C10-H16=1.0962 C10-H17=1.0999 N11-Mo2=2.0070 N11-C10=1.4560 N11-C35=1.3117 H12-C8=1.0986 H13-C8=1.0974 H14-C7=1.0939 H15-C7=1.0966 H16-C10=1.0962 H17-C10=1.0999 H18-C9=1.0930 H19-C9=1.0939 H20-C4=1.0962 H21-C4=1.1004 H22-C5=1.0931 H23-C5=1.0962 C24-N1=1.3098 C24-Mo2=2.5073 C24-N25=1.3335 C24-H57=1.0966 N25-Mo2=2.1362 N25-C24=1.3335 N25-C26=1.3581 C26-N25=1.3581 C26-O27=1.2271 C26-C28=1.4883 O27-C26=1.2271 C28-C26=1.4883 C28-C29=1.3936 C28-C34=1.3929 C29-C28=1.3936 C29-C30=1.3833 C29-H58=1.0792 C30-C29=1.3833 C30-C31=1.3858 C30-H59=1.0786 C31-C30=1.3858 C31-C32=1.3850 C31-H60=1.0789 C32-C31=1.3850 C32-Br33=1.9078 C32-C34=1.3826 Br33-C32=1.9078 C34-C28=1.3929 C34-C32=1.3826 C34-H61=1.0798 C35-N11=1.3117 C35-N36=1.3027 C35-H62=1.1042 N36-C35=1.3027 N36-C37=1.3656 C37-N36=1.3656 C37-O38=1.2281 C37-C39=1.4873 O38-C37=1.2281 C39-C37=1.4873 C39-C40=1.3926 C39-C45=1.3909 C40-C39=1.3926 C40-C41=1.3832 C40-H63=1.0802 C41-C40=1.3832 C41-C42=1.3856 C41-H64=1.0792 C42-C41=1.3856 C42-C43=1.3850 C42-H65=1.0793 C43-C42=1.3850 C43-Br44=1.9034 C43-C45=1.3802 Br44-C43=1.9034 C45-C39=1.3909 C45-C43=1.3802 C45-H66=1.0779 C46-Mo2=2.8548 C46-N3=1.3096 C46-N47=1.3086 C46-H67=1.1023 N47-C46=1.3086 N47-C48=1.3611 C48-N47=1.3611 C48-O49=1.2287 C48-C50=1.4912 O49-C48=1.2287 C50-C48=1.4912 C50-C51=1.3914 C50-C56=1.3909 C51-C50=1.3914 C51-C52=1.3833 C51-H68=1.0778 C52-C51=1.3833 C52-C53=1.3852 C52-H69=1.0793 C53-C52=1.3852 C53-C54=1.3851 C53-H70=1.0790 C54-C53=1.3851 C54-Br55=1.9063 C54-C56=1.3799 Br55-C54=1.9063 C56-C50=1.3909 C56-C54=1.3799 C56-H71=1.0808 H57-C24=1.0966 H58-C29=1.0792 H59-C30=1.0786 H60-C31=1.0789 H61-C34=1.0798 H62-C35=1.1042 H63-C40=1.0802 H64-C41=1.0792 H65-C42=1.0793 H66-C45=1.0779 H67-C46=1.1023 H68-C51=1.0778 H69-C52=1.0793 H70-C53=1.0790 H71-C56=1.0808 N72-Mo2=1.7421 N72-H73=1.0143 H73-N72=1.0143 C H Rav=1.0892 sigma=0.0093 Rmin=1.0778 Rmax=1.1042 27 C C Rav=1.4179 sigma=0.0560 Rmin=1.3799 Rmax=1.5481 24 N H Rav=1.0143 sigma=0.0000 Rmin=1.0143 Rmax=1.0143 1 N C Rav=1.3820 sigma=0.0683 Rmin=1.3027 Rmax=1.4755 15 O C Rav=1.2280 sigma=0.0007 Rmin=1.2271 Rmax=1.2287 3 Br C Rav=1.9058 sigma=0.0018 Rmin=1.9034 Rmax=1.9078 3 Mo C Rav=2.6810 sigma=0.1737 Rmin=2.5073 Rmax=2.8548 2 Mo N Rav=2.0582 sigma=0.1926 Rmin=1.7421 Rmax=2.3906 6 selected bond angles (degree) -------------------- C8-N1-Mo2=129.00 C24-N1-Mo2= 96.21 C24-N1-C8=130.64 N3-Mo2-N1= 91.57 N6-Mo2-N1= 68.27 N6-Mo2-N3= 74.77 N11-Mo2-N1=141.30 N11-Mo2-N3= 83.69 N11-Mo2-N6= 73.45 C24-Mo2-N1= 31.29 C24-Mo2-N3= 93.82 C24-Mo2-N6= 98.91 C24-Mo2-N11=172.34 N25-Mo2-N1= 62.04 N25-Mo2-N3= 83.10 N25-Mo2-N6=124.44 N25-Mo2-N11=153.46 N25-Mo2-C24= 32.13 C46-Mo2-N1=110.96 C46-Mo2-N3= 24.93 C46-Mo2-N6= 96.72 C46-Mo2-N11= 78.55 C46-Mo2-C24=102.16 C46-Mo2-N25= 79.78 N72-Mo2-N1=101.09 N72-Mo2-N3=162.12 N72-Mo2-N6=121.61 N72-Mo2-N11= 93.91 N72-Mo2-C24= 90.65 N72-Mo2-N25= 91.66 N72-Mo2-C46=137.26 C4-N3-Mo2=120.77 C46-N3-Mo2=113.22 C46-N3-C4=115.30 C5-C4-N3=108.06 H20-C4-N3=110.06 H20-C4-C5=110.47 H21-C4-N3=108.94 H21-C4-C5=112.35 H21-C4-H20=106.95 N6-C5-C4=109.16 H22-C5-C4=108.27 H22-C5-N6=109.46 H23-C5-C4=110.77 H23-C5-N6=110.75 H23-C5-H22=108.39 C5-N6-Mo2=106.58 C7-N6-Mo2=105.51 C7-N6-C5=111.03 C9-N6-Mo2=110.38 C9-N6-C5=110.90 C9-N6-C7=112.16 C8-C7-N6=110.02 H14-C7-N6=107.43 H14-C7-C8=108.94 H15-C7-N6=110.51 H15-C7-C8=110.52 H15-C7-H14=109.36 C7-C8-N1=104.77 H12-C8-N1=111.57 H12-C8-C7=110.26 H13-C8-N1=110.47 H13-C8-C7=111.71 H13-C8-H12=108.09 C10-C9-N6=109.63 H18-C9-N6=109.32 H18-C9-C10=108.42 H19-C9-N6=111.05 H19-C9-C10=110.18 H19-C9-H18=108.18 N11-C10-C9=108.19 H16-C10-C9=111.23 H16-C10-N11=109.85 H17-C10-C9=110.48 H17-C10-N11=107.77 H17-C10-H16=109.25 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=253.37 N3-Mo2-N1-C24= 94.76 N6-Mo2-N1-C8=326.28 N6-Mo2-N1-C24=167.67 N11-Mo2-N1-C8=335.23 N11-Mo2-N1-C24=176.63 C24-Mo2-N1-C8=158.60 N25-Mo2-N1-C8=172.03 N25-Mo2-N1-C24= 13.42 C46-Mo2-N1-C8=237.29 C46-Mo2-N1-C24= 78.69 N72-Mo2-N1-C8= 86.07 N72-Mo2-N1-C24=287.47 C4-N3-Mo2-N1= 75.00 C4-N3-Mo2-N6= 8.03 C4-N3-Mo2-N11=293.51 C4-N3-Mo2-C24=106.24 C4-N3-Mo2-N25=136.59 C4-N3-Mo2-C46=217.17 C4-N3-Mo2-N72=210.35 C46-N3-Mo2-N1=217.83 C46-N3-Mo2-N6=150.86 C46-N3-Mo2-N11= 76.34 C46-N3-Mo2-C24=249.07 C46-N3-Mo2-N25=279.42 C46-N3-Mo2-N72=353.18 C5-C4-N3-Mo2=326.46 C5-C4-N3-C46=184.35 H20-C4-N3-Mo2=205.75 H20-C4-N3-C46= 63.64 H21-C4-N3-Mo2= 88.78 H21-C4-N3-C46=306.67 N6-C5-C4-N3= 49.82 N6-C5-C4-H20=170.27 N6-C5-C4-H21=289.61 H22-C5-C4-N3=290.75 H22-C5-C4-H20= 51.20 H22-C5-C4-H21=170.54 H23-C5-C4-N3=172.03 H23-C5-C4-H20=292.48 H23-C5-C4-H21= 51.82 C5-N6-Mo2-N1=281.67 C5-N6-Mo2-N3= 19.67 C5-N6-Mo2-N11=107.50 C5-N6-Mo2-C24=288.12 C5-N6-Mo2-N25=309.40 C5-N6-Mo2-C46= 31.60 C5-N6-Mo2-N72=191.80 C7-N6-Mo2-N1= 39.79 C7-N6-Mo2-N3=137.79 C7-N6-Mo2-N11=225.62 C7-N6-Mo2-C24= 46.24 C7-N6-Mo2-N25= 67.52 C7-N6-Mo2-C46=149.72 C7-N6-Mo2-N72=309.92 C9-N6-Mo2-N1=161.17 C9-N6-Mo2-N3=259.16 C9-N6-Mo2-N11=347.00 C9-N6-Mo2-C24=167.61 C9-N6-Mo2-N25=188.89 C9-N6-Mo2-C46=271.09 C9-N6-Mo2-N72= 71.29 Mo2-N6-C5-C4=317.65 Mo2-N6-C5-H22= 75.99 Mo2-N6-C5-H23=195.44 C7-N6-C5-C4=203.23 C7-N6-C5-H22=321.56 C7-N6-C5-H23= 81.01 C9-N6-C5-C4= 77.82 C9-N6-C5-H22=196.16 C9-N6-C5-H23=315.61 C8-C7-N6-Mo2=314.86 C8-C7-N6-C5= 69.95 C8-C7-N6-C9=194.65 H14-C7-N6-Mo2= 73.32 H14-C7-N6-C5=188.41 H14-C7-N6-C9=313.11 H15-C7-N6-Mo2=192.55 H15-C7-N6-C5=307.64 H15-C7-N6-C9= 72.34 C7-C8-N1-Mo2= 17.71 C7-C8-N1-C24=169.17 H12-C8-N1-Mo2=258.42 H12-C8-N1-C24= 49.87 H13-C8-N1-Mo2=138.16 H13-C8-N1-C24=289.61 N1-C8-C7-N6= 23.69 N1-C8-C7-H14=266.17 N1-C8-C7-H15=146.00 H12-C8-C7-N6=143.86 H12-C8-C7-H14= 26.34 H12-C8-C7-H15=266.17 H13-C8-C7-N6=264.07 H13-C8-C7-H14=146.55 H13-C8-C7-H15= 26.38 C10-C9-N6-Mo2=349.37 C10-C9-N6-C5=231.49 C10-C9-N6-C7=106.72 H18-C9-N6-Mo2=108.10 H18-C9-N6-C5=350.22 H18-C9-N6-C7=225.45 H19-C9-N6-Mo2=227.38 H19-C9-N6-C5=109.50 H19-C9-N6-C7=344.73 N11-C10-C9-N6= 38.46 N11-C10-C9-H18=279.17 N11-C10-C9-H19=160.96 H16-C10-C9-N6=159.19 H16-C10-C9-H18= 39.91 H16-C10-C9-H19=281.69 H17-C10-C9-N6=280.70 H17-C10-C9-H18=161.42 H17-C10-C9-H19= 43.21 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 233 : : 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 -130.2956578 -0.130296E+03 0.372E-04 0.95 0.0 T 2 -130.2956578 -0.109054E-09 0.460E-04 0.95 25.4 T 3 -130.2956578 -0.766562E-09 0.259E-04 0.95 45.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8531953 -23.2166 ... ... ... ... 111 2.0000 -0.4100995 -11.1594 112 2.0000 -0.4062467 -11.0545 113 2.0000 -0.4055277 -11.0350 114 2.0000 -0.4012892 -10.9196 115 2.0000 -0.4004986 -10.8981 116 2.0000 -0.3934197 -10.7055 117 1.0000 -0.3392760 -9.2322 (HOMO) 118 -0.3044571 -8.2847 (LUMO) 119 -0.3018284 -8.2132 120 -0.2890548 -7.8656 121 -0.2812673 -7.6537 122 -0.2670601 -7.2671 ... ... ... 228 1.2466504 33.9231 ------------------------------------------------------------- HL-Gap 0.0348189 Eh 0.9475 eV Fermi-level -0.3441217 Eh -9.3640 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.473%) Dispersion ... 0 min, 0.001 sec ( 1.614%) classical contributions ... 0 min, 0.000 sec ( 0.178%) integral evaluation ... 0 min, 0.008 sec ( 10.747%) iterations ... 0 min, 0.032 sec ( 44.730%) molecular gradient ... 0 min, 0.027 sec ( 38.394%) printout ... 0 min, 0.001 sec ( 1.778%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.635198487478 Eh :: :: total w/o Gsasa/hb -128.587386919453 Eh :: :: gradient norm 0.000552630525 Eh/a0 :: :: HOMO-LUMO gap 0.947470339954 eV :: ::.................................................:: :: SCC energy -130.295657813546 Eh :: :: -> isotropic ES 0.280484783638 Eh :: :: -> anisotropic ES -0.024032011304 Eh :: :: -> anisotropic XC 0.053577081292 Eh :: :: -> dispersion -0.110886689251 Eh :: :: -> Gsolv -0.105667733482 Eh :: :: -> Gelec -0.057856165457 Eh :: :: -> Gsasa -0.052335447897 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.656958431159 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000692 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00055 estimated CPU time 28.71 min estimated wall time 2.40 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.00 9.69 12.00 16.14 16.65 21.25 eigval : 28.44 31.23 36.98 40.63 42.90 52.26 eigval : 57.09 65.24 85.74 92.42 97.90 110.19 eigval : 116.53 121.84 127.81 146.65 155.64 159.07 eigval : 161.37 164.59 170.96 179.77 182.10 187.83 eigval : 192.23 206.47 210.47 226.44 239.02 249.39 eigval : 256.09 260.14 267.40 271.29 277.79 279.65 eigval : 285.48 287.79 290.07 292.92 296.93 327.23 eigval : 342.45 359.34 372.64 378.51 386.20 389.96 eigval : 399.74 409.58 430.42 439.46 444.20 455.00 eigval : 464.85 469.29 474.71 492.77 500.76 537.76 eigval : 571.35 589.75 617.29 617.79 619.06 635.37 eigval : 635.67 635.87 638.94 648.93 652.50 656.46 eigval : 671.76 681.32 702.49 706.00 708.88 725.17 eigval : 728.07 767.49 789.47 795.29 797.43 799.49 eigval : 814.39 841.08 857.49 865.77 878.87 882.56 eigval : 886.04 888.38 897.27 903.54 905.43 906.54 eigval : 915.57 923.40 924.13 929.19 931.86 935.38 eigval : 955.98 972.13 980.15 984.66 986.02 1021.61 eigval : 1037.96 1046.05 1061.21 1064.39 1084.15 1086.39 eigval : 1091.41 1094.99 1098.21 1113.86 1117.06 1117.89 eigval : 1121.52 1125.33 1131.60 1146.17 1152.55 1156.87 eigval : 1166.81 1169.89 1175.95 1177.34 1183.71 1190.92 eigval : 1212.08 1220.68 1222.68 1230.54 1236.04 1238.25 eigval : 1248.26 1253.14 1255.39 1281.02 1284.05 1286.74 eigval : 1292.53 1304.46 1316.96 1321.61 1323.56 1327.57 eigval : 1329.71 1333.37 1392.75 1398.60 1403.36 1406.56 eigval : 1410.25 1412.12 1430.31 1436.58 1436.88 1440.11 eigval : 1440.36 1449.04 1455.05 1462.55 1474.72 1512.02 eigval : 1556.77 1559.24 1564.60 1564.91 1573.70 1580.28 eigval : 1582.67 1585.28 1613.09 1643.89 1646.79 2779.09 eigval : 2808.94 2863.76 2872.06 2876.62 2893.09 2914.46 eigval : 2927.48 2929.09 2934.66 2940.06 2957.33 2964.73 eigval : 2974.56 2978.63 3085.05 3088.28 3088.81 3089.84 eigval : 3094.87 3098.33 3103.23 3103.64 3103.67 3111.44 eigval : 3115.75 3116.29 3401.39 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8531953 -23.2166 ... ... ... ... 105 2.0000 -0.4229924 -11.5102 106 2.0000 -0.4212302 -11.4623 107 2.0000 -0.4186506 -11.3921 108 2.0000 -0.4155091 -11.3066 109 2.0000 -0.4130424 -11.2395 110 2.0000 -0.4102429 -11.1633 111 2.0000 -0.4100994 -11.1594 112 2.0000 -0.4062468 -11.0545 113 2.0000 -0.4055279 -11.0350 114 2.0000 -0.4012892 -10.9196 115 2.0000 -0.4004990 -10.8981 116 2.0000 -0.3934196 -10.7055 117 1.0000 -0.3392763 -9.2322 (HOMO) 118 -0.3044572 -8.2847 (LUMO) 119 -0.3018286 -8.2132 120 -0.2890549 -7.8656 121 -0.2812673 -7.6537 122 -0.2670601 -7.2671 123 -0.2616241 -7.1192 124 -0.2550382 -6.9399 125 -0.2546520 -6.9294 126 -0.2542347 -6.9181 127 -0.2483209 -6.7572 128 -0.2349163 -6.3924 ... ... ... 228 1.2466504 33.9231 ------------------------------------------------------------- HL-Gap 0.0348191 Eh 0.9475 eV Fermi-level -0.3441218 Eh -9.3640 eV # Z covCN q C6AA α(0) 1 7 N 2.766 -0.163 24.522 7.355 2 42 Mo 6.135 0.629 356.030 38.808 3 7 N 2.677 -0.253 26.571 7.656 4 6 C 3.809 0.009 20.419 6.432 5 6 C 3.780 -0.029 21.112 6.546 6 7 N 3.414 -0.097 23.134 7.144 7 6 C 3.783 -0.035 21.213 6.561 8 6 C 3.764 -0.011 20.822 6.504 9 6 C 3.764 -0.030 21.153 6.556 10 6 C 3.857 -0.013 20.770 6.482 11 7 N 2.680 -0.193 25.185 7.453 12 1 H 0.923 0.106 1.728 2.056 13 1 H 0.924 0.108 1.717 2.049 14 1 H 0.924 0.112 1.683 2.029 15 1 H 0.924 0.113 1.675 2.024 16 1 H 0.924 0.097 1.815 2.107 17 1 H 0.923 0.093 1.852 2.128 18 1 H 0.924 0.096 1.825 2.113 19 1 H 0.924 0.109 1.707 2.043 20 1 H 0.924 0.071 2.070 2.250 21 1 H 0.923 0.058 2.220 2.330 22 1 H 0.924 0.091 1.866 2.136 23 1 H 0.924 0.098 1.802 2.099 24 6 C 3.423 0.114 21.479 7.089 25 7 N 2.745 -0.194 25.197 7.455 26 6 C 2.769 0.285 22.182 7.713 27 8 O 0.860 -0.444 22.587 6.372 28 6 C 2.975 -0.017 28.432 8.746 29 6 C 2.922 -0.019 28.471 8.750 30 6 C 2.921 -0.020 28.502 8.755 31 6 C 2.987 -0.026 28.648 8.780 32 6 C 2.916 0.089 26.012 8.363 33 35 Br 1.069 -0.162 189.534 22.198 34 6 C 2.997 -0.037 28.902 8.819 35 6 C 2.929 0.186 24.026 8.038 36 7 N 1.836 -0.344 29.794 8.089 37 6 C 2.814 0.292 22.054 7.694 38 8 O 0.857 -0.501 23.800 6.541 39 6 C 2.981 -0.018 28.462 8.751 40 6 C 2.922 -0.021 28.538 8.760 41 6 C 2.921 -0.024 28.608 8.771 42 6 C 2.992 -0.029 28.707 8.789 43 6 C 2.918 0.084 26.137 8.384 44 35 Br 1.076 -0.163 189.545 22.198 45 6 C 3.002 -0.034 28.824 8.807 46 6 C 3.033 0.188 23.955 8.028 47 7 N 1.841 -0.376 30.656 8.205 48 6 C 2.810 0.296 21.990 7.683 49 8 O 0.857 -0.508 23.961 6.563 50 6 C 2.983 -0.019 28.468 8.752 51 6 C 2.920 -0.029 28.734 8.790 52 6 C 2.922 -0.027 28.665 8.780 53 6 C 2.993 -0.032 28.784 8.801 54 6 C 2.917 0.079 26.227 8.398 55 35 Br 1.071 -0.173 189.843 22.216 56 6 C 2.998 -0.027 28.669 8.783 57 1 H 0.924 0.087 1.906 2.159 58 1 H 0.926 0.063 2.166 2.301 59 1 H 0.926 0.072 2.061 2.245 60 1 H 0.926 0.077 2.011 2.217 61 1 H 0.926 0.061 2.182 2.310 62 1 H 0.923 0.043 2.410 2.428 63 1 H 0.926 0.051 2.309 2.376 64 1 H 0.926 0.063 2.161 2.299 65 1 H 0.926 0.071 2.077 2.253 66 1 H 0.926 0.069 2.094 2.263 67 1 H 0.923 0.040 2.443 2.444 68 1 H 0.926 0.066 2.133 2.284 69 1 H 0.926 0.069 2.093 2.263 70 1 H 0.926 0.071 2.071 2.250 71 1 H 0.926 0.046 2.373 2.409 72 7 N 1.717 -0.465 33.172 8.518 73 1 H 0.860 0.179 1.220 1.730 Mol. C6AA /au·bohr⁶ : 93974.671676 Mol. C8AA /au·bohr⁸ : 3022779.102443 Mol. α(0) /au : 490.474075 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 3.471 -- 24 C 1.412 8 C 0.983 2 Mo 0.810 25 N 0.119 2 42 Mo 6.427 -- 72 N 2.124 1 N 0.810 11 N 0.765 25 N 0.628 3 N 0.561 6 N 0.436 24 C 0.126 3 7 N 3.340 -- 46 C 1.446 4 C 0.988 2 Mo 0.561 47 N 0.119 4 6 C 3.981 -- 5 C 0.999 3 N 0.988 20 H 0.958 21 H 0.944 5 6 C 3.960 -- 4 C 0.999 6 N 0.967 23 H 0.957 22 H 0.950 6 7 N 3.477 -- 7 C 0.970 9 C 0.968 5 C 0.967 2 Mo 0.436 7 6 C 3.954 -- 8 C 0.981 6 N 0.970 15 H 0.958 14 H 0.948 8 6 C 3.954 -- 1 N 0.983 7 C 0.981 13 H 0.945 12 H 0.942 9 6 C 3.956 -- 10 C 0.983 6 N 0.968 19 H 0.958 18 H 0.957 10 6 C 3.966 -- 9 C 0.983 11 N 0.974 16 H 0.953 17 H 0.930 11 7 N 3.464 -- 35 C 1.416 10 C 0.974 2 Mo 0.765 36 N 0.129 12 1 H 0.985 -- 8 C 0.942 13 1 H 0.986 -- 8 C 0.945 14 1 H 0.987 -- 7 C 0.948 15 1 H 0.986 -- 7 C 0.958 16 1 H 0.988 -- 10 C 0.953 17 1 H 0.989 -- 10 C 0.930 18 1 H 0.990 -- 9 C 0.957 19 1 H 0.987 -- 9 C 0.958 20 1 H 0.993 -- 4 C 0.958 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.991 -- 5 C 0.950 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.847 -- 1 N 1.412 25 N 1.289 57 H 0.907 2 Mo 0.126 25 7 N 3.463 -- 24 C 1.289 26 C 1.167 2 Mo 0.628 27 O 0.128 1 N 0.119 26 6 C 3.909 -- 27 O 1.629 25 N 1.167 28 C 0.987 27 8 O 1.973 -- 26 C 1.629 25 N 0.128 28 6 C 3.985 -- 34 C 1.385 29 C 1.385 26 C 0.987 31 C 0.101 29 6 C 3.977 -- 30 C 1.447 28 C 1.385 58 H 0.966 30 6 C 3.987 -- 29 C 1.447 31 C 1.432 59 H 0.965 34 C 0.106 31 6 C 3.979 -- 30 C 1.432 32 C 1.405 60 H 0.965 28 C 0.101 32 6 C 3.941 -- 34 C 1.423 31 C 1.405 33 Br 0.980 33 35 Br 1.110 -- 32 C 0.980 34 6 C 3.984 -- 32 C 1.423 28 C 1.385 61 H 0.961 30 C 0.106 35 6 C 3.964 -- 36 N 1.478 11 N 1.416 62 H 0.877 36 7 N 3.061 -- 35 C 1.478 37 C 1.186 11 N 0.129 38 O 0.123 37 6 C 3.931 -- 38 O 1.646 36 N 1.186 39 C 1.002 38 8 O 1.951 -- 37 C 1.646 36 N 0.123 39 6 C 3.986 -- 40 C 1.390 45 C 1.385 37 C 1.002 42 C 0.102 40 6 C 3.986 -- 41 C 1.447 39 C 1.390 63 H 0.967 41 6 C 3.989 -- 40 C 1.447 42 C 1.433 64 H 0.966 45 C 0.106 42 6 C 3.985 -- 41 C 1.433 43 C 1.406 65 H 0.966 39 C 0.102 43 6 C 3.941 -- 45 C 1.431 42 C 1.406 44 Br 0.973 44 35 Br 1.098 -- 43 C 0.973 45 6 C 3.987 -- 43 C 1.431 39 C 1.385 66 H 0.962 41 C 0.106 46 6 C 3.966 -- 3 N 1.446 47 N 1.443 67 H 0.884 47 7 N 3.012 -- 46 C 1.443 48 C 1.198 49 O 0.124 3 N 0.119 48 6 C 3.933 -- 49 O 1.642 47 N 1.198 50 C 0.994 49 8 O 1.952 -- 48 C 1.642 47 N 0.124 50 6 C 3.985 -- 51 C 1.391 56 C 1.389 48 C 0.994 53 C 0.104 51 6 C 3.987 -- 52 C 1.448 50 C 1.391 68 H 0.964 52 6 C 3.989 -- 51 C 1.448 53 C 1.432 69 H 0.965 56 C 0.106 53 6 C 3.983 -- 52 C 1.432 54 C 1.406 70 H 0.966 50 C 0.104 54 6 C 3.937 -- 56 C 1.429 53 C 1.406 55 Br 0.970 55 35 Br 1.095 -- 54 C 0.970 56 6 C 3.987 -- 54 C 1.429 50 C 1.389 71 H 0.966 52 C 0.106 57 1 H 0.987 -- 24 C 0.907 58 1 H 0.995 -- 29 C 0.966 59 1 H 0.994 -- 30 C 0.965 60 1 H 0.994 -- 31 C 0.965 61 1 H 0.996 -- 34 C 0.961 62 1 H 0.994 -- 35 C 0.877 63 1 H 0.996 -- 40 C 0.967 64 1 H 0.996 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.995 -- 45 C 0.962 67 1 H 0.997 -- 46 C 0.884 68 1 H 0.995 -- 51 C 0.964 69 1 H 0.995 -- 52 C 0.965 70 1 H 0.995 -- 53 C 0.966 71 1 H 0.998 -- 56 C 0.966 72 7 N 3.299 -- 2 Mo 2.124 73 H 0.921 73 1 H 0.967 -- 72 N 0.921 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.180 -0.804 4.634 full: 8.651 -1.582 3.318 23.891 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -213.553 72.613 29.423 78.429 48.059 184.130 q+dip: -192.922 87.433 26.886 83.233 23.204 166.036 full: -191.209 91.661 26.048 81.221 18.300 165.161 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 884.2666303 center of mass at/Å : -5.8994928 2.9715895 5.8483116 moments of inertia/u·Å² : 0.7087242E+04 0.2155538E+05 0.2526697E+05 rotational constants/cm⁻¹ : 0.2378589E-02 0.7820614E-03 0.6671805E-03 * 72 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0010655 2 42 Mo 3 7 N 2.0723266 (max) 3 7 N 4 6 C 1.4543186 4 6 C 5 6 C 1.5238455 5 6 C 6 7 N 1.4724593 6 7 N 7 6 C 1.4748015 1 7 N 8 6 C 1.4366849 6 7 N 9 6 C 1.4755487 9 6 C 10 6 C 1.5349052 2 42 Mo 11 7 N 2.0069635 10 6 C 11 7 N 1.4560285 8 6 C 12 1 H 1.0986282 8 6 C 13 1 H 1.0974293 7 6 C 14 1 H 1.0938975 7 6 C 15 1 H 1.0965931 10 6 C 16 1 H 1.0962207 10 6 C 17 1 H 1.0998678 9 6 C 18 1 H 1.0929801 9 6 C 19 1 H 1.0939443 4 6 C 20 1 H 1.0962091 4 6 C 21 1 H 1.1004363 5 6 C 22 1 H 1.0930777 5 6 C 23 1 H 1.0962249 1 7 N 24 6 C 1.3098137 24 6 C 25 7 N 1.3335480 25 7 N 26 6 C 1.3580727 26 6 C 27 8 O 1.2271233 28 6 C 29 6 C 1.3935851 29 6 C 30 6 C 1.3833089 30 6 C 31 6 C 1.3857823 31 6 C 32 6 C 1.3849941 32 6 C 33 35 Br 1.9077920 28 6 C 34 6 C 1.3928742 32 6 C 34 6 C 1.3826081 11 7 N 35 6 C 1.3117452 35 6 C 36 7 N 1.3026535 36 7 N 37 6 C 1.3655847 37 6 C 38 8 O 1.2281289 39 6 C 40 6 C 1.3925677 40 6 C 41 6 C 1.3832337 41 6 C 42 6 C 1.3856157 42 6 C 43 6 C 1.3849949 43 6 C 44 35 Br 1.9033658 39 6 C 45 6 C 1.3909275 43 6 C 45 6 C 1.3801566 3 7 N 46 6 C 1.3095542 46 6 C 47 7 N 1.3086387 47 7 N 48 6 C 1.3611358 48 6 C 49 8 O 1.2287115 50 6 C 51 6 C 1.3914371 51 6 C 52 6 C 1.3833301 52 6 C 53 6 C 1.3852374 53 6 C 54 6 C 1.3851110 54 6 C 55 35 Br 1.9062783 50 6 C 56 6 C 1.3909492 54 6 C 56 6 C 1.3799219 24 6 C 57 1 H 1.0965860 29 6 C 58 1 H 1.0791601 30 6 C 59 1 H 1.0786147 31 6 C 60 1 H 1.0788539 34 6 C 61 1 H 1.0798383 35 6 C 62 1 H 1.1041886 40 6 C 63 1 H 1.0801633 41 6 C 64 1 H 1.0791736 42 6 C 65 1 H 1.0793235 45 6 C 66 1 H 1.0779470 46 6 C 67 1 H 1.1022956 51 6 C 68 1 H 1.0778429 (min) 52 6 C 69 1 H 1.0793122 53 6 C 70 1 H 1.0789980 56 6 C 71 1 H 1.0808424 2 42 Mo 72 7 N 1.7421363 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0892092 1.1041886 1.0778429 6 C 6 C 20 1.4007693 1.5349052 1.3799219 6 C 7 N 15 1.3820392 1.4755487 1.3026535 6 C 8 O 3 1.2279879 1.2287115 1.2271233 6 C 35 Br 3 1.9058120 1.9077920 1.9033658 7 N 42 Mo 4 1.9556230 2.0723266 1.7421363 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 6.00 9.69 12.00 16.14 16.65 21.25 eigval : 28.44 31.23 36.98 40.63 42.90 52.26 eigval : 57.09 65.24 85.74 92.42 97.90 110.19 eigval : 116.53 121.84 127.81 146.65 155.64 159.07 eigval : 161.37 164.59 170.96 179.77 182.10 187.83 eigval : 192.23 206.47 210.47 226.44 239.02 249.39 eigval : 256.09 260.14 267.40 271.29 277.79 279.65 eigval : 285.48 287.79 290.07 292.92 296.93 327.23 eigval : 342.45 359.34 372.64 378.51 386.20 389.96 eigval : 399.74 409.58 430.42 439.46 444.20 455.00 eigval : 464.85 469.29 474.71 492.77 500.76 537.76 eigval : 571.35 589.75 617.29 617.79 619.06 635.37 eigval : 635.67 635.87 638.94 648.93 652.50 656.46 eigval : 671.76 681.32 702.49 706.00 708.88 725.17 eigval : 728.07 767.49 789.47 795.29 797.43 799.49 eigval : 814.39 841.08 857.49 865.77 878.87 882.56 eigval : 886.04 888.38 897.27 903.54 905.43 906.54 eigval : 915.57 923.40 924.13 929.19 931.86 935.38 eigval : 955.98 972.13 980.15 984.66 986.02 1021.61 eigval : 1037.96 1046.05 1061.21 1064.39 1084.15 1086.39 eigval : 1091.41 1094.99 1098.21 1113.86 1117.06 1117.89 eigval : 1121.52 1125.33 1131.60 1146.17 1152.55 1156.87 eigval : 1166.81 1169.89 1175.95 1177.34 1183.71 1190.92 eigval : 1212.08 1220.68 1222.68 1230.54 1236.04 1238.25 eigval : 1248.26 1253.14 1255.39 1281.02 1284.05 1286.74 eigval : 1292.53 1304.46 1316.96 1321.61 1323.56 1327.57 eigval : 1329.71 1333.37 1392.75 1398.60 1403.36 1406.56 eigval : 1410.25 1412.12 1430.31 1436.58 1436.88 1440.11 eigval : 1440.36 1449.04 1455.05 1462.55 1474.72 1512.02 eigval : 1556.77 1559.24 1564.60 1564.91 1573.70 1580.28 eigval : 1582.67 1585.28 1613.09 1643.89 1646.79 2779.09 eigval : 2808.94 2863.76 2872.06 2876.62 2893.09 2914.46 eigval : 2927.48 2929.09 2934.66 2940.06 2957.33 2964.73 eigval : 2974.56 2978.63 3085.05 3088.28 3088.81 3089.84 eigval : 3094.87 3098.33 3103.23 3103.64 3103.67 3111.44 eigval : 3115.75 3116.29 3401.39 reduced masses (amu) 1: 40.08 2: 41.79 3: 44.76 4: 43.41 5: 46.86 6: 45.42 7: 55.32 8: 57.86 9: 48.36 10: 41.00 11: 34.08 12: 31.32 13: 24.09 14: 32.06 15: 32.24 16: 29.17 17: 29.45 18: 22.83 19: 17.18 20: 15.49 21: 26.61 22: 25.01 23: 33.01 24: 16.57 25: 14.56 26: 18.81 27: 15.77 28: 16.41 29: 22.06 30: 16.34 31: 22.04 32: 19.34 33: 16.02 34: 13.60 35: 14.61 36: 14.68 37: 16.01 38: 21.41 39: 24.38 40: 26.44 41: 16.60 42: 17.55 43: 25.89 44: 14.47 45: 27.78 46: 24.38 47: 27.62 48: 28.63 49: 25.05 50: 25.77 51: 26.60 52: 18.99 53: 20.59 54: 19.81 55: 12.39 56: 13.60 57: 13.34 58: 12.31 59: 10.18 60: 9.48 61: 11.85 62: 11.86 63: 12.64 64: 11.63 65: 11.06 66: 11.70 67: 15.43 68: 10.57 69: 11.03 70: 13.19 71: 11.85 72: 10.83 73: 11.28 74: 11.96 75: 12.02 76: 12.01 77: 12.00 78: 10.94 79: 10.92 80: 10.93 81: 11.32 82: 12.08 83: 5.53 84: 12.28 85: 12.64 86: 5.82 87: 9.99 88: 10.33 89: 10.69 90: 11.12 91: 11.35 92: 5.11 93: 6.43 94: 5.23 95: 4.83 96: 5.11 97: 12.10 98: 6.04 99: 4.95 100: 9.04 101: 9.80 102: 3.50 103: 3.78 104: 3.26 105: 4.03 106: 3.94 107: 3.93 108: 8.23 109: 7.79 110: 5.99 111: 6.04 112: 3.67 113: 3.62 114: 23.52 115: 8.76 116: 10.79 117: 9.73 118: 10.86 119: 10.76 120: 7.83 121: 7.63 122: 7.99 123: 9.25 124: 8.95 125: 9.00 126: 10.52 127: 6.05 128: 6.38 129: 6.76 130: 3.81 131: 6.11 132: 5.57 133: 6.83 134: 6.37 135: 7.60 136: 9.55 137: 10.39 138: 4.09 139: 3.46 140: 2.20 141: 2.12 142: 1.69 143: 4.44 144: 4.23 145: 5.18 146: 3.61 147: 7.15 148: 8.56 149: 9.04 150: 6.23 151: 4.43 152: 4.64 153: 7.08 154: 3.85 155: 4.01 156: 4.40 157: 3.59 158: 4.23 159: 11.99 160: 11.99 161: 11.97 162: 3.58 163: 3.62 164: 4.10 165: 12.80 166: 12.59 167: 11.56 168: 10.85 169: 9.61 170: 9.45 171: 2.05 172: 4.02 173: 7.25 174: 9.16 175: 9.32 176: 1.93 177: 1.88 178: 1.88 179: 1.88 180: 12.50 181: 11.61 182: 12.56 183: 11.68 184: 11.65 185: 11.74 186: 11.81 187: 11.70 188: 12.47 189: 13.28 190: 13.13 191: 13.15 192: 1.71 193: 1.72 194: 1.75 195: 1.81 196: 1.75 197: 1.94 198: 1.53 199: 1.72 200: 1.74 201: 1.64 202: 1.71 203: 1.80 204: 1.76 205: 1.72 206: 1.71 207: 1.83 208: 1.77 209: 1.84 210: 1.79 211: 1.84 212: 1.78 213: 1.90 214: 1.87 215: 1.84 216: 1.91 217: 1.85 218: 1.85 219: 1.95 IR intensities (km·mol⁻¹) 1: 2.02 2: 0.43 3: 0.66 4: 0.26 5: 0.28 6: 0.53 7: 0.03 8: 0.89 9: 0.49 10: 2.66 11: 1.04 12: 4.56 13: 0.92 14: 0.92 15: 1.23 16: 2.51 17: 4.09 18: 2.00 19: 1.12 20: 2.16 21: 10.87 22: 13.40 23: 1.31 24: 7.22 25: 2.01 26: 1.07 27: 10.19 28: 6.42 29: 4.01 30: 0.65 31: 0.50 32: 2.88 33: 0.71 34: 0.02 35: 6.73 36: 1.77 37: 10.55 38: 3.35 39: 6.95 40: 12.07 41: 2.03 42: 8.99 43: 14.29 44: 2.97 45: 10.28 46: 15.68 47: 2.27 48: 0.66 49: 6.64 50: 2.49 51: 10.97 52: 2.81 53: 8.00 54: 27.85 55: 26.42 56: 6.60 57: 31.68 58: 9.58 59: 7.45 60: 0.39 61: 14.06 62: 1.89 63: 19.47 64: 2.96 65: 22.27 66: 5.14 67: 1.97 68: 23.07 69: 14.08 70: 22.75 71: 4.44 72: 6.09 73: 11.45 74: 6.72 75: 9.51 76: 10.60 77: 0.51 78: 7.67 79: 14.41 80: 6.41 81: 30.00 82: 13.78 83: 78.20 84: 56.17 85: 15.06 86: 52.79 87: 8.61 88: 64.51 89: 64.10 90: 79.23 91: 88.13 92: 57.69 93: 34.96 94: 21.92 95: 27.03 96: 9.16 97: 16.70 98: 24.98 99: 2.82 100: 6.94 101: 29.09 102: 1.63 103: 4.83 104: 1.29 105: 0.35 106: 1.15 107: 0.36 108:148.30 109:105.10 110: 13.07 111: 9.70 112: 0.87 113: 0.44 114:146.09 115: 29.20 116: 9.30 117: 7.37 118: 19.38 119: 21.91 120: 40.17 121: 11.41 122: 11.50 123: 51.61 124: 14.58 125:104.43 126: 17.64 127: 14.04 128: 14.21 129: 12.07 130: 8.64 131: 20.82 132: 11.19 133: 7.98 134: 11.68 135: 16.82 136: 27.93 137: 18.26 138: 36.32 139: 2.69 140: 20.64 141: 27.06 142: 5.08 143: 19.62 144: 12.94 145: 3.47 146: 18.38 147:336.44 148:579.60 149:195.94 150: 70.52 151: 39.40 152:120.55 153:196.19 154: 1.65 155: 49.41 156: 12.25 157: 30.61 158: 44.77 159: 0.39 160: 2.96 161: 15.04 162: 2.31 163: 2.96 164: 2.83 165:174.80 166:****** 167:172.80 168:125.43 169: 15.50 170: 16.63 171: 16.38 172: 29.49 173: 9.22 174: 16.07 175: 90.33 176: 16.99 177: 3.40 178: 33.48 179: 7.20 180:214.75 181: 54.38 182:460.75 183: 41.05 184: 41.47 185:204.72 186:508.85 187: 46.03 188:****** 189:****** 190: 44.24 191:731.86 192:108.15 193:166.99 194: 2.88 195: 22.11 196: 17.76 197: 5.05 198: 5.72 199: 5.27 200: 14.38 201: 22.84 202: 1.68 203: 2.76 204: 0.83 205: 2.79 206: 8.42 207: 18.38 208: 1.62 209: 8.70 210: 10.85 211: 27.73 212: 1.61 213: 8.54 214: 21.82 215: 11.59 216: 12.56 217: 0.22 218: 15.76 219: 7.48 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 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211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 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 213 : : # 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 6.00 -2.69079 ( 0.02%) -1.68446 ( 99.98%) -1.68467 2 9.69 -2.40692 ( 0.14%) -1.54252 ( 99.86%) -1.54374 3 12.00 -2.28062 ( 0.33%) -1.47936 ( 99.67%) -1.48201 4 16.14 -2.10506 ( 1.07%) -1.39156 ( 98.93%) -1.39922 5 16.65 -2.08669 ( 1.21%) -1.38236 ( 98.79%) -1.39091 6 21.25 -1.94205 ( 3.16%) -1.31000 ( 96.84%) -1.32998 7 28.44 -1.76959 ( 9.48%) -1.22367 ( 90.52%) -1.27541 8 31.23 -1.71437 ( 13.20%) -1.19601 ( 86.80%) -1.26445 9 36.98 -1.61444 ( 23.02%) -1.14594 ( 76.98%) -1.25380 10 40.63 -1.55874 ( 30.37%) -1.11801 ( 69.63%) -1.25184 11 42.90 -1.52668 ( 35.14%) -1.10192 ( 64.86%) -1.25120 12 52.26 -1.41023 ( 54.41%) -1.04345 ( 45.59%) -1.24302 13 57.09 -1.35817 ( 62.96%) -1.01726 ( 37.04%) -1.23189 14 65.24 -1.27968 ( 74.35%) -0.97773 ( 25.65%) -1.20222 15 85.74 -1.11953 ( 89.63%) -0.89678 ( 10.37%) -1.09644 16 92.42 -1.07579 ( 92.11%) -0.87457 ( 7.89%) -1.05991 17 97.90 -1.04225 ( 93.63%) -0.85750 ( 6.37%) -1.03048 18 110.19 -0.97365 ( 95.93%) -0.82247 ( 4.07%) -0.96750 19 116.53 -0.94129 ( 96.72%) -0.80589 ( 3.28%) -0.93685 20 121.84 -0.91559 ( 97.24%) -0.79268 ( 2.76%) -0.91220 21 127.81 -0.88810 ( 97.71%) -0.77851 ( 2.29%) -0.88559 22 146.65 -0.80956 ( 98.67%) -0.73779 ( 1.33%) -0.80860 23 155.64 -0.77582 ( 98.95%) -0.72016 ( 1.05%) -0.77523 24 159.07 -0.76352 ( 99.03%) -0.71371 ( 0.97%) -0.76303 25 161.37 -0.75540 ( 99.09%) -0.70944 ( 0.91%) -0.75498 26 164.59 -0.74429 ( 99.16%) -0.70360 ( 0.84%) -0.74395 27 170.96 -0.72299 ( 99.27%) -0.69235 ( 0.73%) -0.72277 28 179.77 -0.69492 ( 99.41%) -0.67746 ( 0.59%) -0.69482 29 182.10 -0.68776 ( 99.43%) -0.67365 ( 0.57%) -0.68768 30 187.83 -0.67058 ( 99.50%) -0.66447 ( 0.50%) -0.67054 31 192.23 -0.65779 ( 99.54%) -0.65761 ( 0.46%) -0.65779 32 206.47 -0.61856 ( 99.66%) -0.63644 ( 0.34%) -0.61863 33 210.47 -0.60812 ( 99.68%) -0.63076 ( 0.32%) -0.60819 34 226.44 -0.56856 ( 99.76%) -0.60908 ( 0.24%) -0.56865 35 239.02 -0.53971 ( 99.81%) -0.59307 ( 0.19%) -0.53981 36 249.39 -0.51725 ( 99.84%) -0.58048 ( 0.16%) -0.51735 37 256.09 -0.50337 ( 99.85%) -0.57264 ( 0.15%) -0.50347 38 260.14 -0.49518 ( 99.86%) -0.56799 ( 0.14%) -0.49528 39 267.40 -0.48091 ( 99.88%) -0.55984 ( 0.12%) -0.48100 40 271.29 -0.47345 ( 99.88%) -0.55555 ( 0.12%) -0.47354 41 277.79 -0.46132 ( 99.90%) -0.54855 ( 0.10%) -0.46141 42 279.65 -0.45791 ( 99.90%) -0.54657 ( 0.10%) -0.45800 43 285.48 -0.44741 ( 99.91%) -0.54045 ( 0.09%) -0.44749 44 287.79 -0.44333 ( 99.91%) -0.53807 ( 0.09%) -0.44342 45 290.07 -0.43934 ( 99.91%) -0.53573 ( 0.09%) -0.43942 46 292.92 -0.43442 ( 99.92%) -0.53283 ( 0.08%) -0.43450 47 296.93 -0.42759 ( 99.92%) -0.52880 ( 0.08%) -0.42767 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.492E+23 26083.297 147.674 167.814 ROT 0.150E+09 888.752 2.981 40.394 INT 0.739E+31 26972.049 150.655 208.209 TR 0.254E+29 1481.254 4.968 46.194 TOT 28453.3028 155.6233 254.4029 1064.4216 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.453432E-01 0.570732E+00 0.120875E+00 0.449857E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -128.185341257787 Eh :: ::.................................................:: :: total energy -128.635198491396 Eh :: :: zero point energy 0.525389019077 Eh :: :: G(RRHO) w/o ZPVE -0.075531785469 Eh :: :: G(RRHO) contrib. 0.449857233609 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -128.635198491396 Eh | | TOTAL ENTHALPY -128.064466248031 Eh | | TOTAL FREE ENERGY -128.185341257787 Eh | | GRADIENT NORM 0.000552601781 Eh/α | | HOMO-LUMO GAP 0.947475134085 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:54.692 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.525 sec * cpu-time: 0 d, 0 h, 5 min, 36.292 sec * ratio c/w: 11.789 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.337 sec * cpu-time: 0 d, 0 h, 0 min, 3.536 sec * ratio c/w: 10.507 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.924 sec * cpu-time: 0 d, 0 h, 3 min, 10.666 sec * ratio c/w: 11.974 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 11.995 sec * cpu-time: 0 d, 0 h, 2 min, 19.714 sec * ratio c/w: 11.648 speedup