----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.394 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111112111 1111111111111122 # atoms in fragment 1/2: 85 3 fragment masses (1/2) : 772.64 16.02 CMA distance (Bohr) : 7.428 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 247 : : # atomic orbitals 246 : : # shells 140 : : # electrons 269 : : 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 -151.4154713 -0.151415E+03 0.703E+00 0.62 0.0 T 2 -148.3528118 0.306266E+01 0.919E+00 0.09 1.0 T 3 -152.7442395 -0.439143E+01 0.380E+00 0.72 1.0 T 4 -152.9664828 -0.222243E+00 0.241E+00 0.53 1.0 T 5 -153.0141881 -0.477053E-01 0.162E+00 0.45 1.0 T 6 -152.9688954 0.452927E-01 0.128E+00 0.26 1.0 T 7 -153.0276444 -0.587490E-01 0.580E-01 0.25 1.0 T 8 -153.0238822 0.376214E-02 0.318E-01 0.15 1.0 T 9 -153.0295391 -0.565686E-02 0.980E-02 0.23 1.0 T 10 -153.0298657 -0.326619E-03 0.745E-02 0.17 1.0 T 11 -153.0301816 -0.315933E-03 0.398E-02 0.21 1.0 T 12 -153.0302250 -0.433504E-04 0.315E-02 0.19 1.0 T 13 -153.0302448 -0.197898E-04 0.105E-02 0.19 1.0 T 14 -153.0302457 -0.941209E-06 0.747E-03 0.20 1.4 T 15 -153.0302466 -0.850270E-06 0.429E-03 0.20 2.5 T 16 -153.0302472 -0.583496E-06 0.255E-03 0.20 4.2 T 17 -153.0302472 -0.164991E-08 0.134E-03 0.20 8.0 T 18 -153.0302472 -0.414430E-07 0.846E-04 0.20 12.6 T 19 -153.0302472 -0.591547E-08 0.512E-04 0.20 20.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8471065 -23.0509 ... ... ... ... 129 2.0000 -0.3934334 -10.7059 130 2.0000 -0.3829297 -10.4200 131 2.0000 -0.3760832 -10.2337 132 2.0000 -0.3484351 -9.4814 133 2.0000 -0.3436797 -9.3520 134 2.0000 -0.3383542 -9.2071 135 0.9738 -0.3154692 -8.5844 (HOMO) 136 0.0183 -0.3082509 -8.3879 (LUMO) 137 0.0079 -0.3074365 -8.3658 138 -0.2945899 -8.0162 139 -0.2941053 -8.0030 140 -0.2920696 -7.9476 ... ... ... 246 1.5339597 41.7412 ------------------------------------------------------------- HL-Gap 0.0072184 Eh 0.1964 eV Fermi-level -0.3194718 Eh -8.6933 eV SCC (total) 0 d, 0 h, 0 min, 0.257 sec SCC setup ... 0 min, 0.003 sec ( 1.114%) Dispersion ... 0 min, 0.002 sec ( 0.892%) classical contributions ... 0 min, 0.000 sec ( 0.078%) integral evaluation ... 0 min, 0.012 sec ( 4.687%) iterations ... 0 min, 0.201 sec ( 78.037%) molecular gradient ... 0 min, 0.038 sec ( 14.642%) printout ... 0 min, 0.001 sec ( 0.530%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.315695447856 Eh :: :: total w/o Gsasa/hb -151.277302439498 Eh :: :: gradient norm 0.081133948835 Eh/a0 :: :: HOMO-LUMO gap 0.196421534333 eV :: ::.................................................:: :: SCC energy -153.030247211149 Eh :: :: -> isotropic ES 0.313114196274 Eh :: :: -> anisotropic ES 0.004781630603 Eh :: :: -> anisotropic XC 0.051132146492 Eh :: :: -> dispersion -0.127773724194 Eh :: :: -> Gsolv -0.077111572545 Eh :: :: -> Gelec -0.038718564187 Eh :: :: -> Gsasa -0.042916888230 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.710959136876 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0039523950248208E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010089 0.010142 0.010272 0.010348 0.010664 0.010713 0.010904 0.011097 0.011213 0.011285 0.011737 Highest eigenvalues 2.041632 2.082845 2.093575 2.102139 2.113983 2.119655 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -153.0302472 -0.153030E+03 0.132E-04 0.20 0.0 T 2 -153.0302472 0.251333E-09 0.237E-04 0.20 44.9 T 3 -153.0302472 -0.727852E-09 0.631E-05 0.20 168.9 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.037 sec * total energy : -151.3156955 Eh change -0.7495800E-08 Eh gradient norm : 0.0811367 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4033831 α lambda -0.1728536E-01 maximum displ.: 0.1111692 α in ANC's #35, #22, #57, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -153.1117486 -0.153112E+03 0.205E-01 0.16 0.0 T 2 -153.1047451 0.700345E-02 0.487E-01 0.29 1.0 T 3 -153.1132075 -0.846238E-02 0.121E-01 0.22 1.0 T 4 -153.1135617 -0.354178E-03 0.736E-02 0.17 1.0 T 5 -153.1136682 -0.106554E-03 0.401E-02 0.19 1.0 T 6 -153.1137034 -0.351875E-04 0.245E-02 0.18 1.0 T 7 -153.1137317 -0.282983E-04 0.810E-03 0.19 1.3 T 8 -153.1137328 -0.111114E-05 0.396E-03 0.19 2.7 T 9 -153.1137330 -0.159152E-06 0.258E-03 0.19 4.1 T 10 -153.1137330 -0.208256E-07 0.111E-03 0.19 9.6 T 11 -153.1137330 -0.325754E-07 0.442E-04 0.19 24.1 T 12 -153.1137330 -0.345241E-08 0.235E-04 0.19 45.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3283399 Eh change -0.1264440E-01 Eh gradient norm : 0.0349399 Eh/α predicted -0.1005309E-01 ( -20.49%) displ. norm : 0.4948983 α lambda -0.8874889E-02 maximum displ.: 0.1743043 α in ANC's #22, #35, #28, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -153.1574168 -0.153157E+03 0.264E-01 0.11 0.0 T 2 -153.1445693 0.128475E-01 0.623E-01 0.43 1.0 T 3 -153.1607152 -0.161460E-01 0.158E-01 0.28 1.0 T 4 -153.1626803 -0.196506E-02 0.701E-02 0.18 1.0 T 5 -153.1624648 0.215535E-03 0.641E-02 0.14 1.0 T 6 -153.1626799 -0.215166E-03 0.306E-02 0.17 1.0 T 7 -153.1627274 -0.474783E-04 0.112E-02 0.17 1.0 T 8 -153.1627332 -0.580229E-05 0.852E-03 0.17 1.3 T 9 -153.1627334 -0.232571E-06 0.354E-03 0.17 3.0 T 10 -153.1627338 -0.372208E-06 0.262E-03 0.17 4.1 T 11 -153.1627338 -0.382929E-07 0.108E-03 0.17 9.9 T 12 -153.1627339 -0.678025E-07 0.321E-04 0.17 33.2 T 13 -153.1627339 -0.350269E-09 0.244E-04 0.17 43.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.037 sec * total energy : -151.3341954 Eh change -0.5855573E-02 Eh gradient norm : 0.0183535 Eh/α predicted -0.5524282E-02 ( -5.66%) displ. norm : 0.4223298 α lambda -0.2954773E-02 maximum displ.: 0.1868599 α in ANC's #22, #35, #25, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -153.1682077 -0.153168E+03 0.217E-01 0.12 0.0 T 2 -153.1628241 0.538359E-02 0.396E-01 0.32 1.0 T 3 -153.1699492 -0.712511E-02 0.109E-01 0.19 1.0 T 4 -153.1702074 -0.258175E-03 0.509E-02 0.16 1.0 T 5 -153.1702253 -0.178656E-04 0.278E-02 0.16 1.0 T 6 -153.1702302 -0.493447E-05 0.208E-02 0.16 1.0 T 7 -153.1702452 -0.149778E-04 0.529E-03 0.16 2.0 T 8 -153.1702454 -0.197631E-06 0.355E-03 0.16 3.0 T 9 -153.1702457 -0.321226E-06 0.209E-03 0.16 5.1 T 10 -153.1702455 0.234387E-06 0.176E-03 0.16 6.1 T 11 -153.1702458 -0.320096E-06 0.392E-04 0.16 27.2 T 12 -153.1702458 -0.718137E-08 0.228E-04 0.16 46.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.037 sec * total energy : -151.3363599 Eh change -0.2164516E-02 Eh gradient norm : 0.0199592 Eh/α predicted -0.1740933E-02 ( -19.57%) displ. norm : 0.4326348 α lambda -0.2117172E-02 maximum displ.: 0.1772375 α in ANC's #22, #16, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -153.1686144 -0.153169E+03 0.183E-01 0.14 0.0 T 2 -153.1654617 0.315267E-02 0.333E-01 0.26 1.0 T 3 -153.1695875 -0.412577E-02 0.811E-02 0.16 1.0 T 4 -153.1696391 -0.516267E-04 0.467E-02 0.16 1.0 T 5 -153.1696401 -0.973734E-06 0.226E-02 0.16 1.0 T 6 -153.1696524 -0.123525E-04 0.127E-02 0.15 1.0 T 7 -153.1696606 -0.816126E-05 0.380E-03 0.16 2.8 T 8 -153.1696608 -0.214480E-06 0.303E-03 0.16 3.5 T 9 -153.1696611 -0.260400E-06 0.163E-03 0.16 6.5 T 10 -153.1696613 -0.259675E-06 0.776E-04 0.16 13.7 T 11 -153.1696613 -0.903356E-09 0.369E-04 0.16 28.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3378290 Eh change -0.1469012E-02 Eh gradient norm : 0.0180049 Eh/α predicted -0.1256757E-02 ( -14.45%) displ. norm : 0.3840595 α lambda -0.1351883E-02 maximum displ.: 0.1606581 α in ANC's #22, #16, #25, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -153.1676321 -0.153168E+03 0.201E-01 0.15 0.0 T 2 -153.1666129 0.101917E-02 0.271E-01 0.20 1.0 T 3 -153.1677862 -0.117329E-02 0.818E-02 0.14 1.0 T 4 -153.1678408 -0.545908E-04 0.815E-02 0.18 1.0 T 5 -153.1679775 -0.136744E-03 0.312E-02 0.17 1.0 T 6 -153.1680068 -0.292839E-04 0.844E-03 0.16 1.3 T 7 -153.1680072 -0.384173E-06 0.444E-03 0.16 2.4 T 8 -153.1680074 -0.200682E-06 0.276E-03 0.16 3.9 T 9 -153.1680075 -0.133400E-06 0.110E-03 0.16 9.7 T 10 -153.1680075 -0.330691E-07 0.423E-04 0.16 25.2 T 11 -153.1680076 -0.935736E-08 0.299E-04 0.16 35.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3385614 Eh change -0.7324375E-03 Eh gradient norm : 0.0110418 Eh/α predicted -0.7756663E-03 ( 5.90%) displ. norm : 0.3214648 α lambda -0.9314510E-03 maximum displ.: 0.1329682 α in ANC's #22, #16, #25, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -153.1685260 -0.153169E+03 0.108E-01 0.16 0.0 T 2 -153.1682816 0.244390E-03 0.203E-01 0.16 1.0 T 3 -153.1686223 -0.340707E-03 0.377E-02 0.15 1.0 T 4 -153.1686024 0.198843E-04 0.392E-02 0.17 1.0 T 5 -153.1685931 0.935367E-05 0.275E-02 0.15 1.0 T 6 -153.1686301 -0.370723E-04 0.752E-03 0.16 1.4 T 7 -153.1686305 -0.329764E-06 0.253E-03 0.16 4.2 T 8 -153.1686306 -0.877823E-07 0.118E-03 0.16 9.1 T 9 -153.1686306 0.163317E-08 0.857E-04 0.16 12.4 T 10 -153.1686306 -0.136360E-07 0.292E-04 0.16 36.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3390749 Eh change -0.5135146E-03 Eh gradient norm : 0.0150186 Eh/α predicted -0.5138793E-03 ( 0.07%) displ. norm : 0.1916237 α lambda -0.5436298E-03 maximum displ.: 0.0886904 α in ANC's #1, #12, #35, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -153.1728221 -0.153173E+03 0.568E-02 0.16 0.0 T 2 -153.1725541 0.267982E-03 0.748E-02 0.14 1.0 T 3 -153.1728068 -0.252707E-03 0.346E-02 0.17 1.0 T 4 -153.1728537 -0.468871E-04 0.364E-02 0.15 1.0 T 5 -153.1728757 -0.219849E-04 0.935E-03 0.15 1.1 T 6 -153.1728793 -0.359508E-05 0.439E-03 0.16 2.4 T 7 -153.1728801 -0.755330E-06 0.165E-03 0.16 6.5 T 8 -153.1728801 -0.278582E-07 0.818E-04 0.16 13.0 T 9 -153.1728801 -0.160910E-08 0.556E-04 0.16 19.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3394170 Eh change -0.3420557E-03 Eh gradient norm : 0.0077728 Eh/α predicted -0.2817983E-03 ( -17.62%) displ. norm : 0.2966492 α lambda -0.4677047E-03 maximum displ.: 0.1311643 α in ANC's #1, #22, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -153.1736620 -0.153174E+03 0.910E-02 0.15 0.0 T 2 -153.1736366 0.254630E-04 0.111E-01 0.16 1.0 T 3 -153.1736807 -0.441543E-04 0.348E-02 0.16 1.0 T 4 -153.1736694 0.113113E-04 0.363E-02 0.15 1.0 T 5 -153.1736833 -0.139083E-04 0.580E-03 0.15 1.8 T 6 -153.1736835 -0.137665E-06 0.310E-03 0.16 3.4 T 7 -153.1736837 -0.204194E-06 0.264E-03 0.15 4.0 T 8 -153.1736841 -0.389280E-06 0.130E-03 0.16 8.2 T 9 -153.1736841 -0.562779E-07 0.442E-04 0.16 24.1 T 10 -153.1736841 -0.320588E-08 0.239E-04 0.16 44.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3397036 Eh change -0.2865888E-03 Eh gradient norm : 0.0066309 Eh/α predicted -0.2544321E-03 ( -11.22%) displ. norm : 0.1878433 α lambda -0.1969778E-03 maximum displ.: 0.1088568 α in ANC's #1, #3, #26, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -153.1729597 -0.153173E+03 0.412E-02 0.15 0.0 T 2 -153.1729457 0.139538E-04 0.531E-02 0.16 1.0 T 3 -153.1729626 -0.168737E-04 0.213E-02 0.15 1.0 T 4 -153.1729551 0.750049E-05 0.220E-02 0.16 1.0 T 5 -153.1729639 -0.878046E-05 0.459E-03 0.15 2.3 T 6 -153.1729651 -0.116853E-05 0.189E-03 0.15 5.7 T 7 -153.1729653 -0.288799E-06 0.893E-04 0.15 11.9 T 8 -153.1729654 -0.370596E-07 0.481E-04 0.15 22.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3398439 Eh change -0.1403221E-03 Eh gradient norm : 0.0039611 Eh/α predicted -0.1019749E-03 ( -27.33%) displ. norm : 0.2151130 α lambda -0.1745686E-03 maximum displ.: 0.1325996 α in ANC's #1, #26, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -153.1718392 -0.153172E+03 0.421E-02 0.15 0.0 T 2 -153.1718058 0.333790E-04 0.449E-02 0.16 1.0 T 3 -153.1718270 -0.211999E-04 0.319E-02 0.15 1.0 T 4 -153.1718426 -0.155693E-04 0.184E-02 0.15 1.0 T 5 -153.1718460 -0.342657E-05 0.567E-03 0.15 1.9 T 6 -153.1718475 -0.144268E-05 0.169E-03 0.15 6.3 T 7 -153.1718475 -0.372285E-07 0.118E-03 0.15 9.1 T 8 -153.1718475 -0.111475E-07 0.456E-04 0.15 23.4 T 9 -153.1718475 -0.605152E-08 0.240E-04 0.15 44.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3399694 Eh change -0.1254875E-03 Eh gradient norm : 0.0033352 Eh/α predicted -0.9132552E-04 ( -27.22%) displ. norm : 0.2138895 α lambda -0.1331655E-03 maximum displ.: 0.1347478 α in ANC's #1, #26, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -153.1711316 -0.153171E+03 0.407E-02 0.15 0.0 T 2 -153.1711266 0.495909E-05 0.295E-02 0.15 1.0 T 3 -153.1710966 0.299741E-04 0.410E-02 0.14 1.0 T 4 -153.1711276 -0.309840E-04 0.146E-02 0.15 1.0 T 5 -153.1711339 -0.624922E-05 0.287E-03 0.15 3.7 T 6 -153.1711339 0.270451E-07 0.222E-03 0.15 4.8 T 7 -153.1711342 -0.315559E-06 0.611E-04 0.15 17.4 T 8 -153.1711342 0.284101E-08 0.473E-04 0.15 22.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3400666 Eh change -0.9723613E-04 Eh gradient norm : 0.0038095 Eh/α predicted -0.6962920E-04 ( -28.39%) displ. norm : 0.2189040 α lambda -0.1058133E-03 maximum displ.: 0.1375973 α in ANC's #1, #4, #26, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -153.1709816 -0.153171E+03 0.407E-02 0.15 0.0 T 2 -153.1709814 0.131361E-06 0.260E-02 0.15 1.0 T 3 -153.1709729 0.851631E-05 0.357E-02 0.15 1.0 T 4 -153.1709822 -0.931113E-05 0.757E-03 0.15 1.4 T 5 -153.1709829 -0.713576E-06 0.181E-03 0.15 5.9 T 6 -153.1709829 0.238868E-07 0.122E-03 0.15 8.8 T 7 -153.1709830 -0.393638E-07 0.891E-04 0.15 12.0 T 8 -153.1709830 -0.336504E-07 0.336E-04 0.15 31.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -151.3401472 Eh change -0.8059912E-04 Eh gradient norm : 0.0036527 Eh/α predicted -0.5544295E-04 ( -31.21%) displ. norm : 0.2308055 α lambda -0.1008585E-03 maximum displ.: 0.1434995 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -153.1718028 -0.153172E+03 0.444E-02 0.15 0.0 T 2 -153.1717917 0.110963E-04 0.413E-02 0.15 1.0 T 3 -153.1717944 -0.268812E-05 0.309E-02 0.15 1.0 T 4 -153.1717825 0.118723E-04 0.230E-02 0.14 1.0 T 5 -153.1718058 -0.232572E-04 0.547E-03 0.15 1.9 T 6 -153.1718070 -0.120250E-05 0.174E-03 0.15 6.1 T 7 -153.1718070 -0.284041E-07 0.659E-04 0.15 16.2 T 8 -153.1718070 -0.115632E-07 0.544E-04 0.15 19.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3402251 Eh change -0.7790404E-04 Eh gradient norm : 0.0034066 Eh/α predicted -0.5311665E-04 ( -31.82%) displ. norm : 0.2607630 α lambda -0.9937630E-04 maximum displ.: 0.1611160 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -153.1720361 -0.153172E+03 0.482E-02 0.15 0.0 T 2 -153.1720308 0.529289E-05 0.397E-02 0.15 1.0 T 3 -153.1720331 -0.235792E-05 0.359E-02 0.15 1.0 T 4 -153.1720373 -0.417497E-05 0.121E-02 0.15 1.0 T 5 -153.1720406 -0.327106E-05 0.202E-03 0.15 5.3 T 6 -153.1720406 -0.166083E-07 0.128E-03 0.15 8.3 T 7 -153.1720406 -0.223662E-08 0.121E-03 0.15 8.8 T 8 -153.1720407 -0.116567E-06 0.681E-04 0.15 15.7 T 9 -153.1720407 -0.137119E-07 0.278E-04 0.15 38.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -151.3403026 Eh change -0.7750267E-04 Eh gradient norm : 0.0031400 Eh/α predicted -0.5306734E-04 ( -31.53%) displ. norm : 0.2984689 α lambda -0.1149885E-03 maximum displ.: 0.1798088 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -153.1733482 -0.153173E+03 0.548E-02 0.14 0.0 T 2 -153.1733325 0.156822E-04 0.549E-02 0.15 1.0 T 3 -153.1733469 -0.143560E-04 0.356E-02 0.15 1.0 T 4 -153.1733318 0.150690E-04 0.242E-02 0.14 1.0 T 5 -153.1733518 -0.199894E-04 0.775E-03 0.15 1.4 T 6 -153.1733554 -0.356610E-05 0.218E-03 0.15 4.9 T 7 -153.1733557 -0.323873E-06 0.874E-04 0.15 12.2 T 8 -153.1733557 -0.274611E-07 0.604E-04 0.15 17.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -151.3403874 Eh change -0.8480723E-04 Eh gradient norm : 0.0054946 Eh/α predicted -0.6261706E-04 ( -26.17%) displ. norm : 0.3333065 α lambda -0.1228900E-03 maximum displ.: 0.2010298 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -153.1726464 -0.153173E+03 0.654E-02 0.14 0.0 T 2 -153.1725956 0.507697E-04 0.755E-02 0.16 1.0 T 3 -153.1726378 -0.422423E-04 0.408E-02 0.14 1.0 T 4 -153.1725587 0.790998E-04 0.390E-02 0.15 1.0 T 5 -153.1726557 -0.969353E-04 0.763E-03 0.14 1.4 T 6 -153.1726618 -0.611960E-05 0.258E-03 0.14 4.1 T 7 -153.1726622 -0.421659E-06 0.858E-04 0.14 12.4 T 8 -153.1726622 -0.475069E-09 0.766E-04 0.14 13.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3404855 Eh change -0.9810224E-04 Eh gradient norm : 0.0044887 Eh/α predicted -0.6827456E-04 ( -30.40%) displ. norm : 0.3857993 α lambda -0.1466521E-03 maximum displ.: 0.2321743 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -153.1724680 -0.153172E+03 0.712E-02 0.13 0.0 T 2 -153.1724228 0.451839E-04 0.716E-02 0.15 1.0 T 3 -153.1724440 -0.212278E-04 0.466E-02 0.13 1.0 T 4 -153.1723261 0.117944E-03 0.491E-02 0.15 1.0 T 5 -153.1724825 -0.156419E-03 0.508E-03 0.14 2.1 T 6 -153.1724840 -0.149770E-05 0.364E-03 0.14 2.9 T 7 -153.1724850 -0.994895E-06 0.952E-04 0.14 11.2 T 8 -153.1724850 -0.110820E-07 0.682E-04 0.14 15.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3406095 Eh change -0.1239600E-03 Eh gradient norm : 0.0046133 Eh/α predicted -0.8424301E-04 ( -32.04%) displ. norm : 0.4373234 α lambda -0.1803053E-03 maximum displ.: 0.2630337 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -153.1724490 -0.153172E+03 0.799E-02 0.13 0.0 T 2 -153.1723961 0.529457E-04 0.826E-02 0.15 1.0 T 3 -153.1724140 -0.179071E-04 0.514E-02 0.13 1.0 T 4 -153.1722488 0.165224E-03 0.589E-02 0.16 1.0 T 5 -153.1724616 -0.212857E-03 0.637E-03 0.14 1.7 T 6 -153.1724640 -0.235340E-05 0.288E-03 0.14 3.7 T 7 -153.1724647 -0.718421E-06 0.118E-03 0.14 9.1 T 8 -153.1724647 -0.437847E-07 0.708E-04 0.14 15.1 T 9 -153.1724647 -0.659585E-08 0.485E-04 0.14 22.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3407619 Eh change -0.1524369E-03 Eh gradient norm : 0.0044629 Eh/α predicted -0.1073951E-03 ( -29.55%) displ. norm : 0.5096997 α lambda -0.2031756E-03 maximum displ.: 0.3103745 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -153.1714832 -0.153171E+03 0.923E-02 0.13 0.0 T 2 -153.1714006 0.825366E-04 0.903E-02 0.15 1.0 T 3 -153.1713868 0.138253E-04 0.633E-02 0.12 1.0 T 4 -153.1710949 0.291907E-03 0.737E-02 0.16 1.0 T 5 -153.1715031 -0.408192E-03 0.490E-03 0.14 2.2 T 6 -153.1715039 -0.865297E-06 0.268E-03 0.14 4.0 T 7 -153.1715044 -0.474366E-06 0.130E-03 0.14 8.2 T 8 -153.1715045 -0.665744E-07 0.679E-04 0.14 15.7 T 9 -153.1715045 -0.255548E-08 0.473E-04 0.14 22.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.037 sec * total energy : -151.3409293 Eh change -0.1673830E-03 Eh gradient norm : 0.0059759 Eh/α predicted -0.1279836E-03 ( -23.54%) displ. norm : 0.5098922 α lambda -0.2189455E-03 maximum displ.: 0.3161657 α in ANC's #1, #4, #6, ... * RMSD in coord.: 0.5216930 α energy gain -0.2523385E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0027247305937466E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010084 0.010248 0.010316 0.010372 0.010700 0.010713 0.010813 0.011003 0.011340 0.011428 0.011713 Highest eigenvalues 2.112301 2.142236 2.165066 2.169820 2.181200 2.194032 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -153.1729700 -0.153173E+03 0.857E-02 0.14 0.0 T 2 -153.1729409 0.291566E-04 0.752E-02 0.13 1.0 T 3 -153.1729377 0.317515E-05 0.491E-02 0.15 1.0 T 4 -153.1725425 0.395201E-03 0.577E-02 0.11 1.0 T 5 -153.1729770 -0.434480E-03 0.153E-02 0.14 1.0 T 6 -153.1729822 -0.525694E-05 0.301E-03 0.14 3.5 T 7 -153.1729830 -0.745575E-06 0.132E-03 0.14 8.1 T 8 -153.1729830 -0.205118E-07 0.719E-04 0.14 14.8 T 9 -153.1729830 -0.186748E-08 0.456E-04 0.14 23.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -151.3410960 Eh change -0.1666726E-03 Eh gradient norm : 0.0059083 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0767774 α lambda -0.8323115E-04 maximum displ.: 0.0344479 α in ANC's #7, #1, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -153.1741976 -0.153174E+03 0.174E-02 0.13 0.0 T 2 -153.1741773 0.203465E-04 0.210E-02 0.14 1.0 T 3 -153.1741878 -0.104768E-04 0.155E-02 0.13 1.0 T 4 -153.1741991 -0.113265E-04 0.110E-02 0.14 1.0 T 5 -153.1742019 -0.283153E-05 0.257E-03 0.14 4.1 T 6 -153.1742019 0.471311E-07 0.214E-03 0.14 5.0 T 7 -153.1742021 -0.212791E-06 0.543E-04 0.14 19.6 T 8 -153.1742021 -0.114897E-07 0.352E-04 0.14 30.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -151.3411666 Eh change -0.7061794E-04 Eh gradient norm : 0.0033611 Eh/α predicted -0.5798205E-04 ( -17.89%) displ. norm : 0.1404807 α lambda -0.1524911E-03 maximum displ.: 0.0607351 α in ANC's #1, #3, #28, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -153.1758821 -0.153176E+03 0.487E-02 0.15 0.0 T 2 -153.1756460 0.236116E-03 0.672E-02 0.12 1.0 T 3 -153.1757931 -0.147155E-03 0.383E-02 0.16 1.0 T 4 -153.1759082 -0.115042E-03 0.208E-02 0.14 1.0 T 5 -153.1759079 0.276803E-06 0.116E-02 0.13 1.0 T 6 -153.1759159 -0.795335E-05 0.366E-03 0.14 2.9 T 7 -153.1759168 -0.942823E-06 0.134E-03 0.14 8.0 T 8 -153.1759169 -0.676636E-07 0.648E-04 0.14 16.4 T 9 -153.1759169 -0.155244E-07 0.381E-04 0.14 28.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3412459 Eh change -0.7932715E-04 Eh gradient norm : 0.0042599 Eh/α predicted -0.7777380E-04 ( -1.96%) displ. norm : 0.0858846 α lambda -0.5609445E-04 maximum displ.: 0.0454797 α in ANC's #1, #3, #28, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -153.1752166 -0.153175E+03 0.200E-02 0.14 0.0 T 2 -153.1752056 0.110058E-04 0.237E-02 0.13 1.0 T 3 -153.1752129 -0.727137E-05 0.111E-02 0.14 1.0 T 4 -153.1751902 0.226565E-04 0.178E-02 0.13 1.0 T 5 -153.1752193 -0.290865E-04 0.539E-03 0.14 2.0 T 6 -153.1752194 -0.100930E-06 0.100E-03 0.14 10.6 T 7 -153.1752195 -0.440247E-07 0.493E-04 0.14 21.6 T 8 -153.1752195 0.474660E-08 0.346E-04 0.14 30.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -151.3412894 Eh change -0.4346034E-04 Eh gradient norm : 0.0034545 Eh/α predicted -0.2825445E-04 ( -34.99%) displ. norm : 0.1517530 α lambda -0.7526019E-04 maximum displ.: 0.0862868 α in ANC's #1, #3, #22, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -153.1738325 -0.153174E+03 0.331E-02 0.14 0.0 T 2 -153.1738200 0.124478E-04 0.344E-02 0.13 1.0 T 3 -153.1738263 -0.629020E-05 0.187E-02 0.15 1.0 T 4 -153.1737596 0.666882E-04 0.266E-02 0.13 1.0 T 5 -153.1738363 -0.766609E-04 0.101E-02 0.14 1.1 T 6 -153.1738376 -0.130397E-05 0.178E-03 0.14 6.0 T 7 -153.1738377 -0.683848E-07 0.101E-03 0.14 10.6 T 8 -153.1738377 -0.362789E-08 0.530E-04 0.14 20.1 T 9 -153.1738377 -0.235507E-07 0.268E-04 0.14 39.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -151.3413429 Eh change -0.5354638E-04 Eh gradient norm : 0.0024125 Eh/α predicted -0.3850068E-04 ( -28.10%) displ. norm : 0.1449888 α lambda -0.4854722E-04 maximum displ.: 0.0872984 α in ANC's #1, #3, #22, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -153.1733520 -0.153173E+03 0.290E-02 0.14 0.0 T 2 -153.1733479 0.406691E-05 0.287E-02 0.14 1.0 T 3 -153.1733515 -0.356842E-05 0.180E-02 0.14 1.0 T 4 -153.1733412 0.103400E-04 0.121E-02 0.14 1.0 T 5 -153.1733513 -0.101061E-04 0.642E-03 0.14 1.7 T 6 -153.1733546 -0.336461E-05 0.138E-03 0.14 7.7 T 7 -153.1733546 -0.416591E-08 0.816E-04 0.14 13.1 T 8 -153.1733547 -0.215947E-07 0.415E-04 0.14 25.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -151.3413825 Eh change -0.3961064E-04 Eh gradient norm : 0.0023439 Eh/α predicted -0.2478534E-04 ( -37.43%) displ. norm : 0.1797460 α lambda -0.6081621E-04 maximum displ.: 0.1097208 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -153.1733466 -0.153173E+03 0.379E-02 0.14 0.0 T 2 -153.1733406 0.603544E-05 0.413E-02 0.14 1.0 T 3 -153.1733491 -0.848758E-05 0.213E-02 0.14 1.0 T 4 -153.1733482 0.833023E-06 0.129E-02 0.14 1.0 T 5 -153.1733500 -0.178041E-05 0.238E-03 0.14 4.5 T 6 -153.1733498 0.159628E-06 0.219E-03 0.14 4.9 T 7 -153.1733503 -0.482759E-06 0.924E-04 0.14 11.5 T 8 -153.1733504 -0.699736E-07 0.408E-04 0.14 26.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.037 sec * total energy : -151.3414348 Eh change -0.5226076E-04 Eh gradient norm : 0.0022597 Eh/α predicted -0.3139075E-04 ( -39.93%) displ. norm : 0.2690689 α lambda -0.8734580E-04 maximum displ.: 0.1636251 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -153.1734939 -0.153173E+03 0.602E-02 0.14 0.0 T 2 -153.1734785 0.154127E-04 0.691E-02 0.14 1.0 T 3 -153.1734990 -0.205396E-04 0.306E-02 0.14 1.0 T 4 -153.1734878 0.112097E-04 0.275E-02 0.14 1.0 T 5 -153.1734990 -0.111635E-04 0.498E-03 0.14 2.1 T 6 -153.1735011 -0.218623E-05 0.231E-03 0.14 4.6 T 7 -153.1735017 -0.590264E-06 0.103E-03 0.14 10.3 T 8 -153.1735018 -0.254832E-07 0.540E-04 0.14 19.7 T 9 -153.1735018 -0.150268E-08 0.313E-04 0.14 34.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3415092 Eh change -0.7441196E-04 Eh gradient norm : 0.0030251 Eh/α predicted -0.4683531E-04 ( -37.06%) displ. norm : 0.3594139 α lambda -0.1083507E-03 maximum displ.: 0.2182452 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -153.1734002 -0.153173E+03 0.817E-02 0.14 0.0 T 2 -153.1733694 0.308376E-04 0.964E-02 0.14 1.0 T 3 -153.1734034 -0.339778E-04 0.408E-02 0.14 1.0 T 4 -153.1733186 0.848024E-04 0.475E-02 0.15 1.0 T 5 -153.1734035 -0.849565E-04 0.851E-03 0.14 1.3 T 6 -153.1734124 -0.887329E-05 0.245E-03 0.14 4.3 T 7 -153.1734129 -0.540516E-06 0.126E-03 0.14 8.5 T 8 -153.1734130 -0.140698E-07 0.725E-04 0.14 14.7 T 9 -153.1734130 -0.299138E-08 0.403E-04 0.14 26.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.037 sec * total energy : -151.3416027 Eh change -0.9351827E-04 Eh gradient norm : 0.0046176 Eh/α predicted -0.6117578E-04 ( -34.58%) displ. norm : 0.4424251 α lambda -0.1375829E-03 maximum displ.: 0.2693215 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -153.1732705 -0.153173E+03 0.984E-02 0.14 0.0 T 2 -153.1732136 0.569458E-04 0.118E-01 0.15 1.0 T 3 -153.1732621 -0.484866E-04 0.503E-02 0.13 1.0 T 4 -153.1730468 0.215294E-03 0.650E-02 0.16 1.0 T 5 -153.1732779 -0.231156E-03 0.952E-03 0.14 1.1 T 6 -153.1732879 -0.995938E-05 0.341E-03 0.14 3.1 T 7 -153.1732890 -0.111179E-05 0.150E-03 0.14 7.1 T 8 -153.1732890 -0.238430E-07 0.911E-04 0.14 11.7 T 9 -153.1732890 -0.749534E-08 0.575E-04 0.14 18.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -151.3417230 Eh change -0.1203200E-03 Eh gradient norm : 0.0057719 Eh/α predicted -0.8226221E-04 ( -31.63%) displ. norm : 0.5202945 α lambda -0.1828229E-03 maximum displ.: 0.3184274 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -153.1734544 -0.153173E+03 0.110E-01 0.14 0.0 T 2 -153.1733530 0.101365E-03 0.131E-01 0.15 1.0 T 3 -153.1734177 -0.646839E-04 0.601E-02 0.13 1.0 T 4 -153.1730573 0.360455E-03 0.782E-02 0.17 1.0 T 5 -153.1734717 -0.414445E-03 0.989E-03 0.14 1.1 T 6 -153.1734789 -0.715799E-05 0.460E-03 0.14 2.3 T 7 -153.1734810 -0.208144E-05 0.179E-03 0.14 5.9 T 8 -153.1734810 -0.469282E-07 0.107E-03 0.14 9.9 T 9 -153.1734810 -0.110570E-07 0.713E-04 0.14 15.0 T 10 -153.1734810 -0.675792E-08 0.345E-04 0.14 30.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3418896 Eh change -0.1665544E-03 Eh gradient norm : 0.0052934 Eh/α predicted -0.1161582E-03 ( -30.26%) displ. norm : 0.6689814 α lambda -0.2619467E-03 maximum displ.: 0.4118066 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -153.1727964 -0.153173E+03 0.131E-01 0.13 0.0 T 2 -153.1724965 0.299858E-03 0.155E-01 0.15 1.0 T 3 -153.1726073 -0.110798E-03 0.853E-02 0.12 1.0 T 4 -153.1720159 0.591363E-03 0.981E-02 0.18 1.0 T 5 -153.1728432 -0.827210E-03 0.123E-02 0.14 1.0 T 6 -153.1728445 -0.139608E-05 0.700E-03 0.14 1.5 T 7 -153.1728492 -0.462507E-05 0.212E-03 0.14 5.0 T 8 -153.1728492 -0.351287E-07 0.154E-03 0.14 6.9 T 9 -153.1728492 -0.656763E-08 0.940E-04 0.14 11.3 T 10 -153.1728492 -0.629962E-08 0.598E-04 0.14 17.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3421288 Eh change -0.2391626E-03 Eh gradient norm : 0.0055747 Eh/α predicted -0.1895899E-03 ( -20.73%) displ. norm : 0.7020027 α lambda -0.3338838E-03 maximum displ.: 0.4350516 α in ANC's #1, #3, #17, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -153.1752769 -0.153175E+03 0.125E-01 0.14 0.0 T 2 -153.1749354 0.341517E-03 0.143E-01 0.15 1.0 T 3 -153.1749997 -0.642868E-04 0.922E-02 0.12 1.0 T 4 -153.1744591 0.540602E-03 0.972E-02 0.18 1.0 T 5 -153.1753349 -0.875767E-03 0.162E-02 0.14 1.0 T 6 -153.1753372 -0.230453E-05 0.851E-03 0.14 1.3 T 7 -153.1753441 -0.692668E-05 0.231E-03 0.14 4.6 T 8 -153.1753442 -0.423413E-07 0.182E-03 0.14 5.9 T 9 -153.1753442 -0.438846E-07 0.105E-03 0.14 10.1 T 10 -153.1753442 -0.262734E-07 0.644E-04 0.14 16.6 T 11 -153.1753442 -0.614176E-08 0.287E-04 0.14 37.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3424035 Eh change -0.2747801E-03 Eh gradient norm : 0.0050647 Eh/α predicted -0.2492156E-03 ( -9.30%) displ. norm : 0.8322967 α lambda -0.3592506E-03 maximum displ.: 0.5174950 α in ANC's #1, #3, #17, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -153.1684352 -0.153168E+03 0.156E-01 0.11 0.0 T 2 -153.1671193 0.131596E-02 0.198E-01 0.19 1.0 T 3 -153.1677604 -0.641129E-03 0.121E-01 0.11 1.0 T 4 -153.1672733 0.487121E-03 0.118E-01 0.16 1.0 T 5 -153.1685984 -0.132509E-02 0.226E-02 0.12 1.0 T 6 -153.1686050 -0.666641E-05 0.144E-02 0.14 1.0 T 7 -153.1686260 -0.209730E-04 0.382E-03 0.13 2.8 T 8 -153.1686263 -0.271510E-06 0.318E-03 0.13 3.4 T 9 -153.1686268 -0.525664E-06 0.126E-03 0.13 8.5 T 10 -153.1686268 -0.587198E-08 0.100E-03 0.13 10.7 T 11 -153.1686269 -0.599995E-07 0.459E-04 0.13 23.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3426562 Eh change -0.2526330E-03 Eh gradient norm : 0.0128709 Eh/α predicted -0.3040604E-03 ( 20.36%) displ. norm : 0.4835639 α lambda -0.3096853E-03 maximum displ.: 0.3051396 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -153.1725928 -0.153173E+03 0.812E-02 0.13 0.0 T 2 -153.1724997 0.930562E-04 0.857E-02 0.14 1.0 T 3 -153.1724154 0.843479E-04 0.633E-02 0.12 1.0 T 4 -153.1720881 0.327274E-03 0.767E-02 0.15 1.0 T 5 -153.1725991 -0.510993E-03 0.157E-02 0.12 1.0 T 6 -153.1726111 -0.120238E-04 0.459E-03 0.13 2.3 T 7 -153.1726129 -0.174439E-05 0.171E-03 0.13 6.2 T 8 -153.1726129 -0.364200E-07 0.117E-03 0.13 9.1 T 9 -153.1726129 -0.115163E-07 0.534E-04 0.13 20.0 T 10 -153.1726129 0.458493E-08 0.438E-04 0.13 24.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.037 sec * total energy : -151.3429150 Eh change -0.2588542E-03 Eh gradient norm : 0.0104282 Eh/α predicted -0.1910504E-03 ( -26.19%) displ. norm : 0.6183027 α lambda -0.4053909E-03 maximum displ.: 0.3982200 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -153.1740411 -0.153174E+03 0.105E-01 0.13 0.0 T 2 -153.1738601 0.180957E-03 0.110E-01 0.11 1.0 T 3 -153.1738206 0.395374E-04 0.657E-02 0.14 1.0 T 4 -153.1712440 0.257662E-02 0.160E-01 0.09 1.0 T 5 -153.1740671 -0.282311E-02 0.335E-02 0.13 1.0 T 6 -153.1740883 -0.212209E-04 0.872E-03 0.13 1.2 T 7 -153.1740941 -0.580631E-05 0.454E-03 0.13 2.3 T 8 -153.1740957 -0.153811E-05 0.214E-03 0.13 5.0 T 9 -153.1740961 -0.448332E-06 0.952E-04 0.12 11.2 T 10 -153.1740961 -0.290572E-08 0.834E-04 0.13 12.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -151.3432251 Eh change -0.3100284E-03 Eh gradient norm : 0.0054732 Eh/α predicted -0.2801858E-03 ( -9.63%) displ. norm : 0.7577278 α lambda -0.3780531E-03 maximum displ.: 0.4929524 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -153.1723311 -0.153172E+03 0.130E-01 0.12 0.0 T 2 -153.1721623 0.168777E-03 0.130E-01 0.12 1.0 T 3 -153.1722512 -0.888637E-04 0.733E-02 0.12 1.0 T 4 -153.1698158 0.243545E-02 0.155E-01 0.09 1.0 T 5 -153.1722561 -0.244030E-02 0.454E-02 0.13 1.0 T 6 -153.1723918 -0.135786E-03 0.867E-03 0.12 1.2 T 7 -153.1723910 0.880907E-06 0.743E-03 0.12 1.4 T 8 -153.1723976 -0.660012E-05 0.252E-03 0.12 4.2 T 9 -153.1723979 -0.385601E-06 0.144E-03 0.12 7.4 T 10 -153.1723980 -0.414993E-07 0.800E-04 0.12 13.3 T 11 -153.1723980 -0.168230E-07 0.362E-04 0.12 29.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3435474 Eh change -0.3223908E-03 Eh gradient norm : 0.0066071 Eh/α predicted -0.2975572E-03 ( -7.70%) displ. norm : 0.6363679 α lambda -0.4078498E-03 maximum displ.: 0.4226505 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -153.1801081 -0.153180E+03 0.110E-01 0.12 0.0 T 2 -153.1768810 0.322707E-02 0.178E-01 0.08 1.0 T 3 -153.1787431 -0.186208E-02 0.133E-01 0.16 1.0 T 4 -153.1801702 -0.142710E-02 0.630E-02 0.12 1.0 T 5 -153.1802102 -0.399696E-04 0.327E-02 0.11 1.0 T 6 -153.1802492 -0.390414E-04 0.111E-02 0.11 1.0 T 7 -153.1802525 -0.324090E-05 0.742E-03 0.12 1.4 T 8 -153.1802590 -0.656465E-05 0.224E-03 0.11 4.8 T 9 -153.1802593 -0.266508E-06 0.107E-03 0.11 9.9 T 10 -153.1802593 0.120901E-07 0.932E-04 0.11 11.4 T 11 -153.1802593 -0.317746E-07 0.431E-04 0.11 24.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3438183 Eh change -0.2708918E-03 Eh gradient norm : 0.0101361 Eh/α predicted -0.2865122E-03 ( 5.77%) displ. norm : 0.7876218 α lambda -0.4551384E-03 maximum displ.: 0.5163586 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -153.1673692 -0.153167E+03 0.145E-01 0.10 0.0 T 2 -153.1672160 0.153221E-03 0.166E-01 0.12 1.0 T 3 -153.1670991 0.116839E-03 0.915E-02 0.09 1.0 T 4 -153.1650414 0.205776E-02 0.147E-01 0.17 1.0 T 5 -153.1674152 -0.237387E-02 0.223E-02 0.11 1.0 T 6 -153.1673992 0.160049E-04 0.162E-02 0.11 1.0 T 7 -153.1674293 -0.300233E-04 0.465E-03 0.11 2.3 T 8 -153.1674302 -0.925855E-06 0.260E-03 0.11 4.1 T 9 -153.1674308 -0.569298E-06 0.143E-03 0.11 7.5 T 10 -153.1674308 -0.779088E-07 0.102E-03 0.11 10.5 T 11 -153.1674309 -0.547087E-07 0.479E-04 0.11 22.3 T 12 -153.1674309 -0.446138E-08 0.237E-04 0.11 45.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.037 sec * total energy : -151.3441289 Eh change -0.3105278E-03 Eh gradient norm : 0.0156339 Eh/α predicted -0.3687413E-03 ( 18.75%) displ. norm : 0.4043673 α lambda -0.5229997E-03 maximum displ.: 0.2364738 α in ANC's #1, #3, #13, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -153.1676212 -0.153168E+03 0.115E-01 0.11 0.0 T 2 -153.1673300 0.291153E-03 0.168E-01 0.10 1.0 T 3 -153.1676237 -0.293724E-03 0.425E-02 0.10 1.0 T 4 -153.1673439 0.279809E-03 0.652E-02 0.12 1.0 T 5 -153.1673850 -0.410538E-04 0.477E-02 0.10 1.0 T 6 -153.1677043 -0.319277E-03 0.113E-02 0.11 1.0 T 7 -153.1677153 -0.110717E-04 0.391E-03 0.11 2.7 T 8 -153.1677160 -0.685369E-06 0.221E-03 0.11 4.8 T 9 -153.1677163 -0.272433E-06 0.868E-04 0.11 12.3 T 10 -153.1677163 -0.305129E-07 0.565E-04 0.11 18.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.037 sec * total energy : -151.3444125 Eh change -0.2835931E-03 Eh gradient norm : 0.0131557 Eh/α predicted -0.3042634E-03 ( 7.29%) displ. norm : 0.5870391 α lambda -0.5181332E-03 maximum displ.: 0.3951208 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -153.1698848 -0.153170E+03 0.103E-01 0.10 0.0 T 2 -153.1691136 0.771239E-03 0.146E-01 0.13 1.0 T 3 -153.1687903 0.323351E-03 0.109E-01 0.08 1.0 T 4 -153.1691277 -0.337447E-03 0.896E-02 0.14 1.0 T 5 -153.1699505 -0.822800E-03 0.189E-02 0.10 1.0 T 6 -153.1699363 0.142374E-04 0.130E-02 0.11 1.0 T 7 -153.1699553 -0.190732E-04 0.343E-03 0.10 3.1 T 8 -153.1699561 -0.757284E-06 0.139E-03 0.10 7.6 T 9 -153.1699561 -0.729696E-08 0.661E-04 0.10 16.1 T 10 -153.1699561 0.294731E-07 0.690E-04 0.10 15.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3448520 Eh change -0.4395101E-03 Eh gradient norm : 0.0087318 Eh/α predicted -0.3483447E-03 ( -20.74%) displ. norm : 0.5874254 α lambda -0.7163623E-03 maximum displ.: 0.3734734 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -153.1853676 -0.153185E+03 0.110E-01 0.09 0.0 T 2 -153.1833801 0.198745E-02 0.177E-01 0.15 1.0 T 3 -153.1843255 -0.945432E-03 0.113E-01 0.08 1.0 T 4 -153.1848995 -0.573922E-03 0.880E-02 0.12 1.0 T 5 -153.1855033 -0.603861E-03 0.228E-02 0.11 1.0 T 6 -153.1855377 -0.343778E-04 0.106E-02 0.10 1.0 T 7 -153.1855438 -0.609259E-05 0.616E-03 0.10 1.7 T 8 -153.1855478 -0.398991E-05 0.235E-03 0.10 4.5 T 9 -153.1855480 -0.271606E-06 0.109E-03 0.10 9.8 T 10 -153.1855481 -0.108026E-07 0.680E-04 0.10 15.7 T 11 -153.1855481 -0.199421E-07 0.255E-04 0.10 41.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.037 sec * total energy : -151.3452094 Eh change -0.3574483E-03 Eh gradient norm : 0.0124103 Eh/α predicted -0.4817794E-03 ( 34.78%) displ. norm : 0.7505250 α lambda -0.6291636E-03 maximum displ.: 0.5004097 α in ANC's #1, #3, #10, ... * RMSD in coord.: 1.0254654 α energy gain -0.4280121E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012525836491596E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010076 0.010210 0.010295 0.010347 0.010579 0.010626 0.010755 0.010893 0.011192 0.011335 0.011683 Highest eigenvalues 2.109823 2.140083 2.145575 2.172072 2.172394 2.175912 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -153.1737746 -0.153174E+03 0.134E-01 0.09 0.0 T 2 -153.1723790 0.139554E-02 0.203E-01 0.13 1.0 T 3 -153.1721313 0.247701E-03 0.135E-01 0.07 1.0 T 4 -153.1721582 -0.268505E-04 0.125E-01 0.14 1.0 T 5 -153.1738725 -0.171430E-02 0.341E-02 0.10 1.0 T 6 -153.1738537 0.187405E-04 0.209E-02 0.10 1.0 T 7 -153.1738939 -0.401922E-04 0.848E-03 0.10 1.3 T 8 -153.1739005 -0.661198E-05 0.224E-03 0.09 4.8 T 9 -153.1739004 0.113421E-06 0.199E-03 0.09 5.4 T 10 -153.1739007 -0.292087E-06 0.124E-03 0.09 8.6 T 11 -153.1739009 -0.146971E-06 0.675E-04 0.09 15.8 T 12 -153.1739009 -0.115108E-07 0.290E-04 0.09 36.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -151.3456834 Eh change -0.4740205E-03 Eh gradient norm : 0.0149310 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0914171 α lambda -0.3356677E-03 maximum displ.: 0.0357973 α in ANC's #10, #1, #23, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -153.1792877 -0.153179E+03 0.311E-02 0.09 0.0 T 2 -153.1790024 0.285208E-03 0.585E-02 0.09 1.0 T 3 -153.1792284 -0.225943E-03 0.279E-02 0.10 1.0 T 4 -153.1791585 0.698662E-04 0.388E-02 0.08 1.0 T 5 -153.1792887 -0.130202E-03 0.179E-02 0.09 1.0 T 6 -153.1793184 -0.296600E-04 0.608E-03 0.09 1.8 T 7 -153.1793190 -0.616959E-06 0.334E-03 0.09 3.2 T 8 -153.1793193 -0.305863E-06 0.113E-03 0.09 9.5 T 9 -153.1793194 -0.483638E-07 0.545E-04 0.09 19.6 T 10 -153.1793194 0.202186E-08 0.379E-04 0.09 28.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3459233 Eh change -0.2398155E-03 Eh gradient norm : 0.0040979 Eh/α predicted -0.1692396E-03 ( -29.43%) displ. norm : 0.1875319 α lambda -0.2753982E-03 maximum displ.: 0.0822459 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -153.1829965 -0.153183E+03 0.474E-02 0.09 0.0 T 2 -153.1827722 0.224266E-03 0.629E-02 0.10 1.0 T 3 -153.1827037 0.685887E-04 0.594E-02 0.08 1.0 T 4 -153.1828786 -0.174968E-03 0.426E-02 0.10 1.0 T 5 -153.1829182 -0.396018E-04 0.291E-02 0.09 1.0 T 6 -153.1830164 -0.981512E-04 0.101E-02 0.09 1.1 T 7 -153.1830266 -0.102204E-04 0.400E-03 0.09 2.7 T 8 -153.1830278 -0.116114E-05 0.117E-03 0.09 9.1 T 9 -153.1830278 -0.208098E-07 0.721E-04 0.09 14.8 T 10 -153.1830278 0.166483E-08 0.457E-04 0.09 23.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3461400 Eh change -0.2167897E-03 Eh gradient norm : 0.0059771 Eh/α predicted -0.1425512E-03 ( -34.24%) displ. norm : 0.4654978 α lambda -0.5167234E-03 maximum displ.: 0.2183609 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -153.1845596 -0.153185E+03 0.112E-01 0.08 0.0 T 2 -153.1843072 0.252399E-03 0.114E-01 0.09 1.0 T 3 -153.1842924 0.148942E-04 0.822E-02 0.07 1.0 T 4 -153.1835496 0.742765E-03 0.110E-01 0.12 1.0 T 5 -153.1836881 -0.138493E-03 0.840E-02 0.07 1.0 T 6 -153.1845565 -0.868401E-03 0.226E-02 0.09 1.0 T 7 -153.1846118 -0.552956E-04 0.109E-02 0.09 1.0 T 8 -153.1846212 -0.939559E-05 0.482E-03 0.09 2.2 T 9 -153.1846233 -0.209634E-05 0.141E-03 0.09 7.6 T 10 -153.1846233 -0.346215E-07 0.987E-04 0.09 10.8 T 11 -153.1846233 -0.840703E-08 0.515E-04 0.09 20.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3465710 Eh change -0.4310090E-03 Eh gradient norm : 0.0107224 Eh/α predicted -0.3143491E-03 ( -27.07%) displ. norm : 0.7482408 α lambda -0.8084012E-03 maximum displ.: 0.3496329 α in ANC's #10, #3, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -153.1771742 -0.153177E+03 0.179E-01 0.06 0.0 T 2 -153.1724074 0.476676E-02 0.237E-01 0.16 1.0 T 3 -153.1670492 0.535822E-02 0.311E-01 0.03 1.0 T 4 -153.1763557 -0.930651E-02 0.161E-01 0.09 1.0 T 5 -153.1773217 -0.965987E-03 0.662E-02 0.08 1.0 T 6 -153.1773859 -0.642276E-04 0.447E-02 0.09 1.0 T 7 -153.1774679 -0.820129E-04 0.318E-02 0.09 1.0 T 8 -153.1775752 -0.107290E-03 0.129E-02 0.08 1.0 T 9 -153.1775902 -0.149730E-04 0.357E-03 0.08 3.0 T 10 -153.1775899 0.232963E-06 0.262E-03 0.08 4.1 T 11 -153.1775904 -0.451799E-06 0.115E-03 0.08 9.2 T 12 -153.1775904 -0.578798E-07 0.489E-04 0.08 21.8 T 13 -153.1775904 0.576676E-10 0.380E-04 0.08 28.0 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.038 sec * total energy : -151.3470503 Eh change -0.4792752E-03 Eh gradient norm : 0.0207000 Eh/α predicted -0.6305670E-03 ( 31.57%) displ. norm : 0.2407218 α lambda -0.5721170E-03 maximum displ.: 0.1327328 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -153.1761835 -0.153176E+03 0.466E-02 0.07 0.0 T 2 -153.1754431 0.740400E-03 0.923E-02 0.08 1.0 T 3 -153.1762066 -0.763583E-03 0.279E-02 0.07 1.0 T 4 -153.1761628 0.438366E-04 0.373E-02 0.08 1.0 T 5 -153.1761289 0.339125E-04 0.329E-02 0.07 1.0 T 6 -153.1762352 -0.106356E-03 0.140E-02 0.08 1.0 T 7 -153.1762589 -0.236192E-04 0.430E-03 0.07 2.5 T 8 -153.1762590 -0.157772E-06 0.228E-03 0.07 4.7 T 9 -153.1762592 -0.156246E-06 0.778E-04 0.07 13.7 T 10 -153.1762592 0.376730E-09 0.570E-04 0.07 18.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3475313 Eh change -0.4810184E-03 Eh gradient norm : 0.0129836 Eh/α predicted -0.3026345E-03 ( -37.08%) displ. norm : 0.5325498 α lambda -0.1018862E-02 maximum displ.: 0.2955179 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -153.1757358 -0.153176E+03 0.101E-01 0.06 0.0 T 2 -153.1738918 0.184400E-02 0.179E-01 0.10 1.0 T 3 -153.1744479 -0.556016E-03 0.120E-01 0.04 1.0 T 4 -153.1748855 -0.437684E-03 0.973E-02 0.10 1.0 T 5 -153.1756601 -0.774571E-03 0.488E-02 0.07 1.0 T 6 -153.1758587 -0.198546E-03 0.242E-02 0.07 1.0 T 7 -153.1759343 -0.756663E-04 0.979E-03 0.07 1.1 T 8 -153.1759412 -0.688608E-05 0.443E-03 0.07 2.4 T 9 -153.1759423 -0.111074E-05 0.115E-03 0.07 9.3 T 10 -153.1759423 -0.950573E-08 0.975E-04 0.07 10.9 T 11 -153.1759423 -0.132303E-08 0.644E-04 0.07 16.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3483251 Eh change -0.7937708E-03 Eh gradient norm : 0.0078790 Eh/α predicted -0.6539112E-03 ( -17.62%) displ. norm : 0.7709694 α lambda -0.9620782E-03 maximum displ.: 0.4258040 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -153.1699664 -0.153170E+03 0.133E-01 0.06 0.0 T 2 -153.1670050 0.296141E-02 0.195E-01 0.13 1.0 T 3 -153.1641839 0.282114E-02 0.231E-01 0.01 1.0 T 4 -153.1691381 -0.495429E-02 0.121E-01 0.10 1.0 T 5 -153.1701513 -0.101314E-02 0.445E-02 0.07 1.0 T 6 -153.1701416 0.966696E-05 0.253E-02 0.07 1.0 T 7 -153.1701511 -0.949163E-05 0.155E-02 0.07 1.0 T 8 -153.1701726 -0.214841E-04 0.908E-03 0.07 1.2 T 9 -153.1701817 -0.906321E-05 0.239E-03 0.07 4.5 T 10 -153.1701820 -0.314117E-06 0.168E-03 0.07 6.3 T 11 -153.1701820 -0.194499E-07 0.834E-04 0.07 12.8 T 12 -153.1701820 -0.176239E-07 0.308E-04 0.07 34.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3491603 Eh change -0.8352215E-03 Eh gradient norm : 0.0169743 Eh/α predicted -0.7669838E-03 ( -8.17%) displ. norm : 0.7107801 α lambda -0.1298500E-02 maximum displ.: 0.4111047 α in ANC's #10, #3, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -153.1761715 -0.153176E+03 0.134E-01 0.06 0.0 T 2 -153.1737535 0.241794E-02 0.224E-01 0.12 1.0 T 3 -153.1709735 0.278008E-02 0.215E-01 0.02 1.0 T 4 -153.1753538 -0.438034E-02 0.103E-01 0.10 1.0 T 5 -153.1763616 -0.100780E-02 0.355E-02 0.07 1.0 T 6 -153.1763395 0.220581E-04 0.236E-02 0.07 1.0 T 7 -153.1763851 -0.455482E-04 0.136E-02 0.07 1.0 T 8 -153.1764026 -0.175462E-04 0.607E-03 0.07 1.8 T 9 -153.1764065 -0.388200E-05 0.164E-03 0.07 6.5 T 10 -153.1764065 0.225461E-08 0.130E-03 0.07 8.2 T 11 -153.1764065 -0.204868E-07 0.804E-04 0.07 13.3 T 12 -153.1764065 -0.140617E-07 0.311E-04 0.07 34.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3501925 Eh change -0.1032213E-02 Eh gradient norm : 0.0171209 Eh/α predicted -0.9772680E-03 ( -5.32%) displ. norm : 0.7604344 α lambda -0.1232355E-02 maximum displ.: 0.4375677 α in ANC's #10, #3, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -153.1748495 -0.153175E+03 0.125E-01 0.06 0.0 T 2 -153.1708807 0.396876E-02 0.205E-01 0.13 1.0 T 3 -153.1705438 0.336965E-03 0.205E-01 0.03 1.0 T 4 -153.1739862 -0.344242E-02 0.115E-01 0.08 1.0 T 5 -153.1746987 -0.712544E-03 0.785E-02 0.08 1.0 T 6 -153.1751588 -0.460039E-03 0.225E-02 0.07 1.0 T 7 -153.1751432 0.155347E-04 0.203E-02 0.07 1.0 T 8 -153.1751815 -0.382940E-04 0.901E-03 0.07 1.2 T 9 -153.1751900 -0.846827E-05 0.241E-03 0.07 4.4 T 10 -153.1751900 -0.548573E-07 0.175E-03 0.07 6.1 T 11 -153.1751900 0.202931E-10 0.911E-04 0.07 11.7 T 12 -153.1751901 -0.507601E-07 0.475E-04 0.07 22.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.038 sec * total energy : -151.3512594 Eh change -0.1066894E-02 Eh gradient norm : 0.0217610 Eh/α predicted -0.9724967E-03 ( -8.85%) displ. norm : 0.5977520 α lambda -0.1746760E-02 maximum displ.: 0.3287802 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -153.1940272 -0.153194E+03 0.103E-01 0.07 0.0 T 2 -153.1923262 0.170104E-02 0.151E-01 0.11 1.0 T 3 -153.1913624 0.963830E-03 0.161E-01 0.04 1.0 T 4 -153.1932468 -0.188447E-02 0.109E-01 0.10 1.0 T 5 -153.1942357 -0.988828E-03 0.605E-02 0.08 1.0 T 6 -153.1942181 0.175672E-04 0.216E-02 0.08 1.0 T 7 -153.1942450 -0.269448E-04 0.173E-02 0.08 1.0 T 8 -153.1942801 -0.350596E-04 0.467E-03 0.07 2.3 T 9 -153.1942822 -0.213515E-05 0.229E-03 0.07 4.7 T 10 -153.1942822 0.182071E-07 0.111E-03 0.07 9.6 T 11 -153.1942823 -0.463274E-07 0.634E-04 0.07 16.8 T 12 -153.1942823 -0.918669E-08 0.234E-04 0.07 45.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3520664 Eh change -0.8069409E-03 Eh gradient norm : 0.0187343 Eh/α predicted -0.1185459E-02 ( 46.91%) displ. norm : 0.7180227 α lambda -0.1613632E-02 maximum displ.: 0.4006479 α in ANC's #10, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -153.1804306 -0.153180E+03 0.123E-01 0.07 0.0 T 2 -153.1753981 0.503246E-02 0.228E-01 0.17 1.0 T 3 -153.1785447 -0.314663E-02 0.149E-01 0.06 1.0 T 4 -153.1802331 -0.168837E-02 0.105E-01 0.10 1.0 T 5 -153.1807779 -0.544752E-03 0.386E-02 0.08 1.0 T 6 -153.1807822 -0.433994E-05 0.235E-02 0.08 1.0 T 7 -153.1807890 -0.678586E-05 0.154E-02 0.08 1.0 T 8 -153.1808162 -0.272491E-04 0.734E-03 0.08 1.5 T 9 -153.1808218 -0.551567E-05 0.191E-03 0.08 5.6 T 10 -153.1808217 0.220857E-07 0.195E-03 0.08 5.5 T 11 -153.1808219 -0.167257E-06 0.783E-04 0.08 13.6 T 12 -153.1808219 -0.266380E-07 0.312E-04 0.08 34.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3531679 Eh change -0.1101527E-02 Eh gradient norm : 0.0171664 Eh/α predicted -0.1222778E-02 ( 11.01%) displ. norm : 0.6199928 α lambda -0.1027952E-02 maximum displ.: 0.3410838 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -153.1759000 -0.153176E+03 0.109E-01 0.08 0.0 T 2 -153.1700087 0.589123E-02 0.248E-01 0.18 1.0 T 3 -153.1758998 -0.589103E-02 0.780E-02 0.08 1.0 T 4 -153.1758256 0.741930E-04 0.823E-02 0.11 1.0 T 5 -153.1762891 -0.463560E-03 0.306E-02 0.09 1.0 T 6 -153.1763759 -0.867564E-04 0.125E-02 0.09 1.0 T 7 -153.1763762 -0.331708E-06 0.541E-03 0.09 2.0 T 8 -153.1763769 -0.702397E-06 0.465E-03 0.09 2.3 T 9 -153.1763793 -0.241741E-05 0.171E-03 0.09 6.2 T 10 -153.1763795 -0.193642E-06 0.104E-03 0.09 10.2 T 11 -153.1763795 -0.675732E-08 0.621E-04 0.09 17.2 T 12 -153.1763795 -0.677912E-08 0.331E-04 0.09 32.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3540174 Eh change -0.8495004E-03 Eh gradient norm : 0.0186466 Eh/α predicted -0.7115469E-03 ( -16.24%) displ. norm : 0.5340827 α lambda -0.1493215E-02 maximum displ.: 0.2640104 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -153.1814657 -0.153181E+03 0.162E-01 0.09 0.0 T 2 -153.1730161 0.844961E-02 0.334E-01 0.19 1.0 T 3 -153.1797758 -0.675965E-02 0.164E-01 0.05 1.0 T 4 -153.1828434 -0.306764E-02 0.717E-02 0.12 1.0 T 5 -153.1817531 0.109027E-02 0.121E-01 0.09 1.0 T 6 -153.1832480 -0.149491E-02 0.362E-02 0.10 1.0 T 7 -153.1832842 -0.361779E-04 0.192E-02 0.10 1.0 T 8 -153.1833146 -0.303871E-04 0.614E-03 0.10 1.7 T 9 -153.1833166 -0.196880E-05 0.217E-03 0.11 4.9 T 10 -153.1833169 -0.336040E-06 0.127E-03 0.10 8.4 T 11 -153.1833169 0.392725E-08 0.822E-04 0.10 13.0 T 12 -153.1833169 -0.892871E-08 0.439E-04 0.10 24.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -151.3548462 Eh change -0.8287437E-03 Eh gradient norm : 0.0170169 Eh/α predicted -0.9595818E-03 ( 15.79%) displ. norm : 0.7237590 α lambda -0.1307721E-02 maximum displ.: 0.3760999 α in ANC's #10, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -153.1806939 -0.153181E+03 0.148E-01 0.10 0.0 T 2 -153.1715886 0.910530E-02 0.315E-01 0.24 1.0 T 3 -153.1818529 -0.102643E-01 0.643E-02 0.10 1.0 T 4 -153.1811379 0.715040E-03 0.871E-02 0.13 1.0 T 5 -153.1818670 -0.729092E-03 0.353E-02 0.10 1.0 T 6 -153.1819833 -0.116371E-03 0.113E-02 0.11 1.0 T 7 -153.1819875 -0.413921E-05 0.474E-03 0.11 2.2 T 8 -153.1819882 -0.702088E-06 0.304E-03 0.11 3.5 T 9 -153.1819886 -0.433440E-06 0.184E-03 0.11 5.8 T 10 -153.1819887 -0.997504E-07 0.134E-03 0.11 7.9 T 11 -153.1819888 -0.115425E-06 0.572E-04 0.11 18.6 T 12 -153.1819888 -0.261608E-08 0.352E-04 0.11 30.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3558889 Eh change -0.1042754E-02 Eh gradient norm : 0.0132913 Eh/α predicted -0.9963719E-03 ( -4.45%) displ. norm : 0.6287618 α lambda -0.1158096E-02 maximum displ.: 0.3240327 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -153.1865456 -0.153187E+03 0.164E-01 0.10 0.0 T 2 -153.1764162 0.101294E-01 0.340E-01 0.26 1.0 T 3 -153.1880267 -0.116106E-01 0.675E-02 0.10 1.0 T 4 -153.1876372 0.389581E-03 0.735E-02 0.15 1.0 T 5 -153.1880994 -0.462201E-03 0.385E-02 0.10 1.0 T 6 -153.1882398 -0.140459E-03 0.149E-02 0.12 1.0 T 7 -153.1882433 -0.346175E-05 0.704E-03 0.11 1.5 T 8 -153.1882448 -0.154046E-05 0.457E-03 0.12 2.3 T 9 -153.1882463 -0.152885E-05 0.175E-03 0.11 6.1 T 10 -153.1882465 -0.136172E-06 0.964E-04 0.11 11.1 T 11 -153.1882465 -0.271662E-07 0.577E-04 0.11 18.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.038 sec * total energy : -151.3567870 Eh change -0.8980490E-03 Eh gradient norm : 0.0142750 Eh/α predicted -0.8079710E-03 ( -10.03%) displ. norm : 0.6694414 α lambda -0.1140889E-02 maximum displ.: 0.3564887 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -153.1864758 -0.153186E+03 0.209E-01 0.11 0.0 T 2 -153.1735008 0.129749E-01 0.403E-01 0.28 1.0 T 3 -153.1891478 -0.156470E-01 0.964E-02 0.09 1.0 T 4 -153.1893630 -0.215215E-03 0.732E-02 0.16 1.0 T 5 -153.1893549 0.808894E-05 0.726E-02 0.10 1.0 T 6 -153.1898541 -0.499151E-03 0.266E-02 0.12 1.0 T 7 -153.1898752 -0.211255E-04 0.112E-02 0.12 1.0 T 8 -153.1898796 -0.438824E-05 0.591E-03 0.12 1.8 T 9 -153.1898814 -0.181915E-05 0.219E-03 0.12 4.9 T 10 -153.1898815 -0.607572E-07 0.139E-03 0.12 7.6 T 11 -153.1898815 -0.780115E-07 0.732E-04 0.12 14.6 T 12 -153.1898816 -0.796533E-08 0.318E-04 0.12 33.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3577050 Eh change -0.9179948E-03 Eh gradient norm : 0.0136074 Eh/α predicted -0.8260912E-03 ( -10.01%) displ. norm : 0.6081409 α lambda -0.1230832E-02 maximum displ.: 0.3404903 α in ANC's #2, #18, #15, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -153.1955923 -0.153196E+03 0.208E-01 0.12 0.0 T 2 -153.1859588 0.963342E-02 0.359E-01 0.21 1.0 T 3 -153.1957234 -0.976453E-02 0.136E-01 0.07 1.0 T 4 -153.1974168 -0.169346E-02 0.769E-02 0.17 1.0 T 5 -153.1977010 -0.284211E-03 0.510E-02 0.14 1.0 T 6 -153.1978696 -0.168513E-03 0.271E-02 0.13 1.0 T 7 -153.1979221 -0.524931E-04 0.122E-02 0.13 1.0 T 8 -153.1979368 -0.147700E-04 0.638E-03 0.12 1.7 T 9 -153.1979393 -0.252167E-05 0.207E-03 0.12 5.1 T 10 -153.1979395 -0.136801E-06 0.143E-03 0.12 7.5 T 11 -153.1979395 -0.252921E-07 0.878E-04 0.12 12.1 T 12 -153.1979395 -0.125858E-07 0.365E-04 0.12 29.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3585051 Eh change -0.8001434E-03 Eh gradient norm : 0.0125830 Eh/α predicted -0.8430218E-03 ( 5.36%) displ. norm : 0.7128809 α lambda -0.9925619E-03 maximum displ.: 0.3818913 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -153.1820933 -0.153182E+03 0.176E-01 0.13 0.0 T 2 -153.1778070 0.428621E-02 0.277E-01 0.16 1.0 T 3 -153.1820655 -0.425848E-02 0.109E-01 0.08 1.0 T 4 -153.1826448 -0.579312E-03 0.806E-02 0.18 1.0 T 5 -153.1831568 -0.511982E-03 0.391E-02 0.15 1.0 T 6 -153.1832515 -0.947097E-04 0.234E-02 0.13 1.0 T 7 -153.1832983 -0.467674E-04 0.967E-03 0.13 1.1 T 8 -153.1833060 -0.774842E-05 0.472E-03 0.12 2.3 T 9 -153.1833072 -0.111770E-05 0.165E-03 0.12 6.5 T 10 -153.1833072 -0.354185E-07 0.128E-03 0.12 8.3 T 11 -153.1833072 0.612175E-09 0.837E-04 0.12 12.7 T 12 -153.1833072 -0.228776E-07 0.319E-04 0.12 33.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.038 sec * total energy : -151.3589616 Eh change -0.4564965E-03 Eh gradient norm : 0.0179158 Eh/α predicted -0.7484940E-03 ( 63.96%) displ. norm : 0.2901930 α lambda -0.7916242E-03 maximum displ.: 0.1606321 α in ANC's #2, #8, #16, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -153.1904148 -0.153190E+03 0.853E-02 0.11 0.0 T 2 -153.1900407 0.374145E-03 0.116E-01 0.16 1.0 T 3 -153.1903621 -0.321396E-03 0.445E-02 0.11 1.0 T 4 -153.1902033 0.158806E-03 0.523E-02 0.15 1.0 T 5 -153.1905074 -0.304090E-03 0.217E-02 0.12 1.0 T 6 -153.1905158 -0.840305E-05 0.703E-03 0.12 1.5 T 7 -153.1905165 -0.694868E-06 0.252E-03 0.12 4.2 T 8 -153.1905165 -0.704263E-07 0.131E-03 0.12 8.2 T 9 -153.1905166 -0.199043E-07 0.833E-04 0.12 12.8 T 10 -153.1905166 -0.117367E-07 0.382E-04 0.12 27.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3593903 Eh change -0.4287477E-03 Eh gradient norm : 0.0131810 Eh/α predicted -0.4291471E-03 ( 0.09%) displ. norm : 0.3796840 α lambda -0.8223119E-03 maximum displ.: 0.2038566 α in ANC's #2, #8, #16, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -153.1923433 -0.153192E+03 0.139E-01 0.17 0.0 T 2 -153.1909298 0.141347E-02 0.196E-01 0.09 1.0 T 3 -153.1932936 -0.236384E-02 0.497E-02 0.15 1.0 T 4 -153.1929382 0.355426E-03 0.685E-02 0.11 1.0 T 5 -153.1932755 -0.337316E-03 0.283E-02 0.14 1.0 T 6 -153.1933275 -0.519580E-04 0.167E-02 0.12 1.0 T 7 -153.1933534 -0.258796E-04 0.537E-03 0.13 2.0 T 8 -153.1933552 -0.185255E-05 0.184E-03 0.13 5.8 T 9 -153.1933553 -0.312915E-07 0.111E-03 0.13 9.6 T 10 -153.1933553 -0.292766E-07 0.449E-04 0.13 23.7 T 11 -153.1933553 -0.659008E-08 0.227E-04 0.13 47.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3596146 Eh change -0.2242832E-03 Eh gradient norm : 0.0213448 Eh/α predicted -0.4704328E-03 ( 109.75%) displ. norm : 0.2076457 α lambda -0.7038912E-03 maximum displ.: 0.1260147 α in ANC's #2, #8, #20, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -153.1945261 -0.153195E+03 0.611E-02 0.13 0.0 T 2 -153.1942303 0.295787E-03 0.777E-02 0.13 1.0 T 3 -153.1946491 -0.418829E-03 0.338E-02 0.14 1.0 T 4 -153.1946656 -0.164337E-04 0.262E-02 0.12 1.0 T 5 -153.1946797 -0.141489E-04 0.173E-02 0.14 1.0 T 6 -153.1947073 -0.275604E-04 0.109E-02 0.13 1.0 T 7 -153.1947134 -0.614202E-05 0.375E-03 0.13 2.8 T 8 -153.1947137 -0.258360E-06 0.127E-03 0.13 8.4 T 9 -153.1947137 -0.143220E-07 0.659E-04 0.13 16.2 T 10 -153.1947137 -0.124958E-07 0.332E-04 0.13 32.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3599761 Eh change -0.3614601E-03 Eh gradient norm : 0.0104719 Eh/α predicted -0.3671244E-03 ( 1.57%) displ. norm : 0.3051832 α lambda -0.3664366E-03 maximum displ.: 0.1948732 α in ANC's #2, #10, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -153.1900154 -0.153190E+03 0.608E-02 0.13 0.0 T 2 -153.1896857 0.329697E-03 0.728E-02 0.14 1.0 T 3 -153.1900530 -0.367238E-03 0.361E-02 0.12 1.0 T 4 -153.1899949 0.580749E-04 0.365E-02 0.16 1.0 T 5 -153.1901449 -0.149961E-03 0.117E-02 0.13 1.0 T 6 -153.1901470 -0.210615E-05 0.642E-03 0.13 1.7 T 7 -153.1901477 -0.735988E-06 0.211E-03 0.13 5.0 T 8 -153.1901480 -0.334439E-06 0.118E-03 0.13 9.0 T 9 -153.1901481 -0.350331E-07 0.562E-04 0.13 19.0 T 10 -153.1901481 -0.114506E-07 0.315E-04 0.13 33.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3601539 Eh change -0.1778029E-03 Eh gradient norm : 0.0096196 Eh/α predicted -0.2002866E-03 ( 12.65%) displ. norm : 0.2393295 α lambda -0.3115797E-03 maximum displ.: 0.1443726 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -153.1872564 -0.153187E+03 0.483E-02 0.13 0.0 T 2 -153.1872460 0.104743E-04 0.444E-02 0.13 1.0 T 3 -153.1872646 -0.186905E-04 0.247E-02 0.14 1.0 T 4 -153.1872148 0.498482E-04 0.220E-02 0.12 1.0 T 5 -153.1872686 -0.537747E-04 0.695E-03 0.14 1.5 T 6 -153.1872741 -0.547840E-05 0.319E-03 0.13 3.3 T 7 -153.1872745 -0.463003E-06 0.206E-03 0.13 5.2 T 8 -153.1872746 -0.495694E-07 0.741E-04 0.13 14.4 T 9 -153.1872746 -0.250765E-09 0.346E-04 0.13 30.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3603289 Eh change -0.1749926E-03 Eh gradient norm : 0.0088186 Eh/α predicted -0.1647140E-03 ( -5.87%) displ. norm : 0.3590143 α lambda -0.4055634E-03 maximum displ.: 0.1927418 α in ANC's #2, #8, #6, ... * RMSD in coord.: 1.0994097 α energy gain -0.1511946E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9972110753227938E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010101 0.010175 0.010290 0.010364 0.010541 0.010645 0.010723 0.010990 0.011228 0.011552 0.011594 Highest eigenvalues 2.111948 2.116520 2.167090 2.168667 2.169977 2.182846 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -153.1936986 -0.153194E+03 0.854E-02 0.17 0.0 T 2 -153.1932164 0.482249E-03 0.108E-01 0.10 1.0 T 3 -153.1936991 -0.482723E-03 0.443E-02 0.17 1.0 T 4 -153.1936526 0.465462E-04 0.436E-02 0.12 1.0 T 5 -153.1938374 -0.184849E-03 0.124E-02 0.14 1.0 T 6 -153.1938449 -0.753164E-05 0.473E-03 0.14 2.3 T 7 -153.1938456 -0.683622E-06 0.196E-03 0.14 5.4 T 8 -153.1938457 -0.902442E-07 0.969E-04 0.14 11.0 T 9 -153.1938457 -0.284875E-07 0.522E-04 0.14 20.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.3605567 Eh change -0.2278013E-03 Eh gradient norm : 0.0078803 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0799056 α lambda -0.1837523E-03 maximum displ.: 0.0365806 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -153.1927285 -0.153193E+03 0.276E-02 0.14 0.0 T 2 -153.1927142 0.142642E-04 0.343E-02 0.15 1.0 T 3 -153.1927302 -0.160081E-04 0.128E-02 0.14 1.0 T 4 -153.1927232 0.702930E-05 0.144E-02 0.14 1.0 T 5 -153.1927340 -0.108214E-04 0.279E-03 0.14 3.8 T 6 -153.1927343 -0.243721E-06 0.130E-03 0.14 8.2 T 7 -153.1927344 -0.137094E-06 0.512E-04 0.14 20.8 T 8 -153.1927344 -0.457118E-08 0.338E-04 0.14 31.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3606877 Eh change -0.1310535E-03 Eh gradient norm : 0.0034064 Eh/α predicted -0.9591198E-04 ( -26.81%) displ. norm : 0.1510784 α lambda -0.1782992E-03 maximum displ.: 0.0794199 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -153.1915111 -0.153192E+03 0.630E-02 0.14 0.0 T 2 -153.1914887 0.223433E-04 0.810E-02 0.13 1.0 T 3 -153.1915225 -0.337543E-04 0.184E-02 0.14 1.0 T 4 -153.1914837 0.387701E-04 0.211E-02 0.13 1.0 T 5 -153.1915176 -0.338711E-04 0.987E-03 0.14 1.1 T 6 -153.1915278 -0.102572E-04 0.296E-03 0.14 3.6 T 7 -153.1915279 -0.321222E-07 0.120E-03 0.14 8.9 T 8 -153.1915279 -0.175665E-07 0.607E-04 0.14 17.6 T 9 -153.1915279 0.770541E-09 0.397E-04 0.14 26.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3607849 Eh change -0.9715996E-04 Eh gradient norm : 0.0042595 Eh/α predicted -0.9126727E-04 ( -6.06%) displ. norm : 0.1724361 α lambda -0.1443478E-03 maximum displ.: 0.0946570 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -153.1910002 -0.153191E+03 0.592E-02 0.13 0.0 T 2 -153.1909469 0.533740E-04 0.798E-02 0.15 1.0 T 3 -153.1910077 -0.608630E-04 0.183E-02 0.13 1.0 T 4 -153.1909461 0.616782E-04 0.263E-02 0.15 1.0 T 5 -153.1910187 -0.726642E-04 0.544E-03 0.14 2.0 T 6 -153.1910190 -0.302542E-06 0.213E-03 0.14 5.0 T 7 -153.1910191 -0.116238E-06 0.109E-03 0.14 9.8 T 8 -153.1910191 0.800696E-09 0.501E-04 0.14 21.3 T 9 -153.1910192 -0.134575E-07 0.365E-04 0.14 29.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3608740 Eh change -0.8908183E-04 Eh gradient norm : 0.0057199 Eh/α predicted -0.7433007E-04 ( -16.56%) displ. norm : 0.1777435 α lambda -0.1243668E-03 maximum displ.: 0.1041024 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -153.1915314 -0.153192E+03 0.587E-02 0.13 0.0 T 2 -153.1915186 0.127946E-04 0.802E-02 0.14 1.0 T 3 -153.1915417 -0.230684E-04 0.152E-02 0.13 1.0 T 4 -153.1915384 0.332408E-05 0.151E-02 0.13 1.0 T 5 -153.1915410 -0.265620E-05 0.429E-03 0.14 2.5 T 6 -153.1915417 -0.650323E-06 0.213E-03 0.13 5.0 T 7 -153.1915422 -0.492370E-06 0.801E-04 0.13 13.3 T 8 -153.1915422 -0.409041E-07 0.433E-04 0.13 24.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3609819 Eh change -0.1079644E-03 Eh gradient norm : 0.0045224 Eh/α predicted -0.6414880E-04 ( -40.58%) displ. norm : 0.3483484 α lambda -0.2289045E-03 maximum displ.: 0.2039267 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -153.1924644 -0.153192E+03 0.109E-01 0.13 0.0 T 2 -153.1924000 0.644301E-04 0.146E-01 0.13 1.0 T 3 -153.1924921 -0.921782E-04 0.304E-02 0.14 1.0 T 4 -153.1923324 0.159756E-03 0.415E-02 0.11 1.0 T 5 -153.1924716 -0.139179E-03 0.159E-02 0.14 1.0 T 6 -153.1925033 -0.317471E-04 0.366E-03 0.13 2.9 T 7 -153.1925034 -0.678809E-07 0.141E-03 0.13 7.6 T 8 -153.1925034 -0.271739E-07 0.778E-04 0.13 13.7 T 9 -153.1925034 -0.490888E-08 0.450E-04 0.13 23.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3611624 Eh change -0.1804222E-03 Eh gradient norm : 0.0030864 Eh/α predicted -0.1283413E-03 ( -28.87%) displ. norm : 0.4177846 α lambda -0.1934093E-03 maximum displ.: 0.2470731 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -153.1920453 -0.153192E+03 0.116E-01 0.13 0.0 T 2 -153.1920064 0.389086E-04 0.149E-01 0.13 1.0 T 3 -153.1920801 -0.737267E-04 0.346E-02 0.13 1.0 T 4 -153.1920665 0.136171E-04 0.339E-02 0.13 1.0 T 5 -153.1920782 -0.117259E-04 0.889E-03 0.13 1.2 T 6 -153.1920809 -0.270552E-05 0.440E-03 0.13 2.4 T 7 -153.1920824 -0.150881E-05 0.141E-03 0.13 7.5 T 8 -153.1920825 -0.199964E-07 0.104E-03 0.13 10.2 T 9 -153.1920825 -0.508821E-07 0.553E-04 0.13 19.3 T 10 -153.1920825 -0.123265E-07 0.243E-04 0.13 43.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3613246 Eh change -0.1622627E-03 Eh gradient norm : 0.0042650 Eh/α predicted -0.1135932E-03 ( -29.99%) displ. norm : 0.4283162 α lambda -0.1916801E-03 maximum displ.: 0.2568471 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -153.1916060 -0.153192E+03 0.102E-01 0.12 0.0 T 2 -153.1915760 0.300474E-04 0.122E-01 0.13 1.0 T 3 -153.1916268 -0.508705E-04 0.359E-02 0.12 1.0 T 4 -153.1915479 0.788925E-04 0.429E-02 0.14 1.0 T 5 -153.1916223 -0.743516E-04 0.104E-02 0.12 1.0 T 6 -153.1916319 -0.964781E-05 0.501E-03 0.13 2.1 T 7 -153.1916344 -0.241990E-05 0.152E-03 0.13 7.0 T 8 -153.1916344 -0.475948E-07 0.980E-04 0.13 10.9 T 9 -153.1916344 -0.117132E-08 0.447E-04 0.13 23.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3614912 Eh change -0.1666244E-03 Eh gradient norm : 0.0046872 Eh/α predicted -0.1134228E-03 ( -31.93%) displ. norm : 0.4315776 α lambda -0.2118225E-03 maximum displ.: 0.2667091 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -153.1916769 -0.153192E+03 0.836E-02 0.12 0.0 T 2 -153.1915574 0.119455E-03 0.889E-02 0.14 1.0 T 3 -153.1916273 -0.698636E-04 0.421E-02 0.11 1.0 T 4 -153.1914042 0.223039E-03 0.536E-02 0.16 1.0 T 5 -153.1917114 -0.307169E-03 0.125E-02 0.13 1.0 T 6 -153.1917144 -0.298089E-05 0.494E-03 0.13 2.2 T 7 -153.1917160 -0.161811E-05 0.141E-03 0.13 7.6 T 8 -153.1917161 -0.614689E-07 0.101E-03 0.13 10.6 T 9 -153.1917161 -0.204505E-07 0.493E-04 0.13 21.6 T 10 -153.1917161 -0.201334E-07 0.192E-04 0.13 55.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3616761 Eh change -0.1848059E-03 Eh gradient norm : 0.0044147 Eh/α predicted -0.1256385E-03 ( -32.02%) displ. norm : 0.4600095 α lambda -0.2216845E-03 maximum displ.: 0.2920069 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -153.1914730 -0.153191E+03 0.794E-02 0.12 0.0 T 2 -153.1912006 0.272345E-03 0.816E-02 0.15 1.0 T 3 -153.1913250 -0.124357E-03 0.521E-02 0.10 1.0 T 4 -153.1912920 0.330091E-04 0.516E-02 0.16 1.0 T 5 -153.1915451 -0.253117E-03 0.158E-02 0.12 1.0 T 6 -153.1915457 -0.589442E-06 0.578E-03 0.13 1.8 T 7 -153.1915484 -0.274035E-05 0.183E-03 0.12 5.8 T 8 -153.1915486 -0.224051E-06 0.123E-03 0.12 8.6 T 9 -153.1915487 -0.241155E-07 0.574E-04 0.12 18.6 T 10 -153.1915487 -0.228282E-07 0.224E-04 0.12 47.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3618646 Eh change -0.1885894E-03 Eh gradient norm : 0.0038394 Eh/α predicted -0.1343053E-03 ( -28.78%) displ. norm : 0.4390097 α lambda -0.1898605E-03 maximum displ.: 0.2870108 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -153.1913292 -0.153191E+03 0.711E-02 0.12 0.0 T 2 -153.1910069 0.322360E-03 0.739E-02 0.15 1.0 T 3 -153.1911769 -0.170045E-03 0.510E-02 0.10 1.0 T 4 -153.1912036 -0.266662E-04 0.464E-02 0.15 1.0 T 5 -153.1914154 -0.211865E-03 0.140E-02 0.12 1.0 T 6 -153.1914154 0.944081E-08 0.555E-03 0.13 1.9 T 7 -153.1914177 -0.227979E-05 0.204E-03 0.12 5.2 T 8 -153.1914181 -0.344281E-06 0.119E-03 0.12 8.9 T 9 -153.1914181 -0.209546E-07 0.593E-04 0.12 18.0 T 10 -153.1914181 -0.294718E-07 0.285E-04 0.12 37.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3620266 Eh change -0.1619529E-03 Eh gradient norm : 0.0033344 Eh/α predicted -0.1132289E-03 ( -30.09%) displ. norm : 0.3904416 α lambda -0.1581548E-03 maximum displ.: 0.2610727 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -153.1914579 -0.153191E+03 0.604E-02 0.12 0.0 T 2 -153.1912493 0.208590E-03 0.615E-02 0.14 1.0 T 3 -153.1913462 -0.969611E-04 0.441E-02 0.10 1.0 T 4 -153.1913348 0.114809E-04 0.412E-02 0.15 1.0 T 5 -153.1915174 -0.182601E-03 0.112E-02 0.12 1.0 T 6 -153.1915178 -0.456142E-06 0.453E-03 0.12 2.4 T 7 -153.1915194 -0.155971E-05 0.168E-03 0.12 6.3 T 8 -153.1915196 -0.238086E-06 0.849E-04 0.12 12.6 T 9 -153.1915196 0.102350E-07 0.528E-04 0.12 20.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3621662 Eh change -0.1395774E-03 Eh gradient norm : 0.0026478 Eh/α predicted -0.9113806E-04 ( -34.70%) displ. norm : 0.3796480 α lambda -0.1566711E-03 maximum displ.: 0.2564950 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -153.1917306 -0.153192E+03 0.557E-02 0.11 0.0 T 2 -153.1915440 0.186648E-03 0.568E-02 0.14 1.0 T 3 -153.1916049 -0.609264E-04 0.425E-02 0.10 1.0 T 4 -153.1916157 -0.108251E-04 0.397E-02 0.14 1.0 T 5 -153.1917747 -0.158982E-03 0.950E-03 0.12 1.1 T 6 -153.1917751 -0.456766E-06 0.409E-03 0.12 2.6 T 7 -153.1917765 -0.133848E-05 0.157E-03 0.12 6.8 T 8 -153.1917767 -0.200377E-06 0.755E-04 0.12 14.1 T 9 -153.1917767 0.782813E-08 0.525E-04 0.12 20.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3623070 Eh change -0.1408392E-03 Eh gradient norm : 0.0026760 Eh/α predicted -0.8962688E-04 ( -36.36%) displ. norm : 0.4120134 α lambda -0.1713871E-03 maximum displ.: 0.2792357 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -153.1918688 -0.153192E+03 0.575E-02 0.11 0.0 T 2 -153.1917124 0.156383E-03 0.576E-02 0.14 1.0 T 3 -153.1917210 -0.858530E-05 0.445E-02 0.10 1.0 T 4 -153.1917206 0.441935E-06 0.432E-02 0.14 1.0 T 5 -153.1919000 -0.179462E-03 0.949E-03 0.12 1.1 T 6 -153.1919000 0.298728E-07 0.426E-03 0.12 2.5 T 7 -153.1919016 -0.159425E-05 0.158E-03 0.12 6.8 T 8 -153.1919018 -0.202717E-06 0.724E-04 0.12 14.7 T 9 -153.1919018 0.154811E-07 0.586E-04 0.12 18.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3624615 Eh change -0.1545121E-03 Eh gradient norm : 0.0031879 Eh/α predicted -0.1002446E-03 ( -35.12%) displ. norm : 0.4594969 α lambda -0.1866295E-03 maximum displ.: 0.3121393 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -153.1917154 -0.153192E+03 0.632E-02 0.10 0.0 T 2 -153.1914078 0.307576E-03 0.707E-02 0.15 1.0 T 3 -153.1915537 -0.145890E-03 0.472E-02 0.10 1.0 T 4 -153.1915717 -0.180129E-04 0.485E-02 0.14 1.0 T 5 -153.1917668 -0.195073E-03 0.105E-02 0.12 1.0 T 6 -153.1917666 0.202307E-06 0.492E-03 0.12 2.2 T 7 -153.1917688 -0.219026E-05 0.156E-03 0.11 6.8 T 8 -153.1917689 -0.994644E-07 0.875E-04 0.11 12.2 T 9 -153.1917689 -0.261246E-07 0.488E-04 0.11 21.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.3626266 Eh change -0.1650717E-03 Eh gradient norm : 0.0037983 Eh/α predicted -0.1130216E-03 ( -31.53%) displ. norm : 0.4845452 α lambda -0.1902889E-03 maximum displ.: 0.3321070 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -153.1918674 -0.153192E+03 0.652E-02 0.10 0.0 T 2 -153.1914894 0.377973E-03 0.766E-02 0.15 1.0 T 3 -153.1916935 -0.204135E-03 0.493E-02 0.09 1.0 T 4 -153.1916968 -0.331389E-05 0.519E-02 0.13 1.0 T 5 -153.1919301 -0.233271E-03 0.112E-02 0.11 1.0 T 6 -153.1919298 0.354154E-06 0.532E-03 0.11 2.0 T 7 -153.1919321 -0.230176E-05 0.173E-03 0.11 6.2 T 8 -153.1919323 -0.200431E-06 0.935E-04 0.11 11.4 T 9 -153.1919323 -0.311992E-07 0.507E-04 0.11 21.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3627972 Eh change -0.1706201E-03 Eh gradient norm : 0.0039012 Eh/α predicted -0.1174886E-03 ( -31.14%) displ. norm : 0.5351387 α lambda -0.2064001E-03 maximum displ.: 0.3687614 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -153.1909361 -0.153191E+03 0.801E-02 0.09 0.0 T 2 -153.1898442 0.109185E-02 0.113E-01 0.18 1.0 T 3 -153.1910584 -0.121421E-02 0.424E-02 0.09 1.0 T 4 -153.1909817 0.766973E-04 0.472E-02 0.12 1.0 T 5 -153.1911456 -0.163888E-03 0.195E-02 0.10 1.0 T 6 -153.1911739 -0.283088E-04 0.477E-03 0.11 2.2 T 7 -153.1911743 -0.399720E-06 0.208E-03 0.11 5.1 T 8 -153.1911744 -0.759268E-07 0.115E-03 0.11 9.3 T 9 -153.1911744 -0.419150E-07 0.444E-04 0.11 24.0 T 10 -153.1911744 0.109708E-10 0.336E-04 0.10 31.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3629830 Eh change -0.1857807E-03 Eh gradient norm : 0.0037951 Eh/α predicted -0.1327545E-03 ( -28.54%) displ. norm : 0.5809239 α lambda -0.2370289E-03 maximum displ.: 0.4060882 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -153.1917745 -0.153192E+03 0.857E-02 0.08 0.0 T 2 -153.1903830 0.139142E-02 0.125E-01 0.18 1.0 T 3 -153.1918942 -0.151115E-02 0.479E-02 0.09 1.0 T 4 -153.1917849 0.109245E-03 0.547E-02 0.12 1.0 T 5 -153.1920293 -0.244342E-03 0.212E-02 0.09 1.0 T 6 -153.1920614 -0.321079E-04 0.525E-03 0.10 2.0 T 7 -153.1920619 -0.470195E-06 0.233E-03 0.10 4.6 T 8 -153.1920619 -0.781667E-07 0.134E-03 0.10 8.0 T 9 -153.1920620 -0.565476E-07 0.493E-04 0.10 21.6 T 10 -153.1920620 -0.198145E-08 0.327E-04 0.10 32.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3631958 Eh change -0.2128227E-03 Eh gradient norm : 0.0035111 Eh/α predicted -0.1585146E-03 ( -25.52%) displ. norm : 0.6637396 α lambda -0.2734110E-03 maximum displ.: 0.4669106 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -153.1897886 -0.153190E+03 0.115E-01 0.06 0.0 T 2 -153.1869904 0.279815E-02 0.179E-01 0.25 1.0 T 3 -153.1905562 -0.356573E-02 0.473E-02 0.10 1.0 T 4 -153.1903056 0.250574E-03 0.578E-02 0.08 1.0 T 5 -153.1906109 -0.305345E-03 0.258E-02 0.09 1.0 T 6 -153.1906214 -0.104998E-04 0.105E-02 0.09 1.0 T 7 -153.1906301 -0.867117E-05 0.540E-03 0.10 2.0 T 8 -153.1906338 -0.372722E-05 0.231E-03 0.09 4.6 T 9 -153.1906339 -0.678049E-07 0.115E-03 0.09 9.3 T 10 -153.1906340 -0.636338E-07 0.635E-04 0.09 16.8 T 11 -153.1906340 0.873843E-08 0.374E-04 0.09 28.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3634450 Eh change -0.2491484E-03 Eh gradient norm : 0.0044075 Eh/α predicted -0.1969328E-03 ( -20.96%) displ. norm : 0.6964944 α lambda -0.3317070E-03 maximum displ.: 0.4981044 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -153.1907851 -0.153191E+03 0.123E-01 0.06 0.0 T 2 -153.1871897 0.359540E-02 0.199E-01 0.26 1.0 T 3 -153.1916758 -0.448617E-02 0.527E-02 0.10 1.0 T 4 -153.1913646 0.311199E-03 0.652E-02 0.07 1.0 T 5 -153.1917728 -0.408193E-03 0.305E-02 0.08 1.0 T 6 -153.1917764 -0.357546E-05 0.133E-02 0.08 1.0 T 7 -153.1917935 -0.170599E-04 0.712E-03 0.09 1.5 T 8 -153.1917997 -0.622731E-05 0.299E-03 0.09 3.6 T 9 -153.1918002 -0.499645E-06 0.111E-03 0.09 9.6 T 10 -153.1918002 -0.193137E-07 0.653E-04 0.09 16.3 T 11 -153.1918002 0.947037E-08 0.381E-04 0.09 28.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3637453 Eh change -0.3003161E-03 Eh gradient norm : 0.0050107 Eh/α predicted -0.2463157E-03 ( -17.98%) displ. norm : 0.7593710 α lambda -0.3840266E-03 maximum displ.: 0.5485342 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -153.1895896 -0.153190E+03 0.141E-01 0.05 0.0 T 2 -153.1846599 0.492975E-02 0.233E-01 0.29 1.0 T 3 -153.1906373 -0.597739E-02 0.725E-02 0.11 1.0 T 4 -153.1901776 0.459648E-03 0.880E-02 0.06 1.0 T 5 -153.1909884 -0.810733E-03 0.433E-02 0.08 1.0 T 6 -153.1909688 0.196064E-04 0.216E-02 0.08 1.0 T 7 -153.1910270 -0.582063E-04 0.903E-03 0.09 1.2 T 8 -153.1910344 -0.740048E-05 0.456E-03 0.08 2.3 T 9 -153.1910362 -0.182717E-05 0.161E-03 0.08 6.6 T 10 -153.1910363 -0.123387E-06 0.744E-04 0.08 14.3 T 11 -153.1910363 0.288625E-08 0.369E-04 0.08 28.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3640943 Eh change -0.3489895E-03 Eh gradient norm : 0.0058524 Eh/α predicted -0.3027389E-03 ( -13.25%) displ. norm : 0.7165418 α lambda -0.4597791E-03 maximum displ.: 0.5150542 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -153.1938872 -0.153194E+03 0.132E-01 0.05 0.0 T 2 -153.1886235 0.526376E-02 0.228E-01 0.25 1.0 T 3 -153.1948377 -0.621421E-02 0.571E-02 0.09 1.0 T 4 -153.1942024 0.635287E-03 0.804E-02 0.06 1.0 T 5 -153.1948841 -0.681702E-03 0.266E-02 0.07 1.0 T 6 -153.1949300 -0.459446E-04 0.896E-03 0.08 1.2 T 7 -153.1949298 0.277154E-06 0.498E-03 0.08 2.1 T 8 -153.1949320 -0.226270E-05 0.217E-03 0.08 4.9 T 9 -153.1949320 0.106252E-07 0.853E-04 0.08 12.5 T 10 -153.1949320 -0.385558E-08 0.796E-04 0.08 13.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3644687 Eh change -0.3744125E-03 Eh gradient norm : 0.0058917 Eh/α predicted -0.3479252E-03 ( -7.07%) displ. norm : 0.8369945 α lambda -0.4648944E-03 maximum displ.: 0.6094581 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -153.1845777 -0.153185E+03 0.177E-01 0.04 0.0 T 2 -153.1763615 0.821616E-02 0.303E-01 0.36 1.0 T 3 -153.1853890 -0.902747E-02 0.137E-01 0.13 1.0 T 4 -153.1872097 -0.182071E-02 0.690E-02 0.07 1.0 T 5 -153.1853979 0.181176E-02 0.123E-01 0.04 1.0 T 6 -153.1874616 -0.206367E-02 0.194E-02 0.08 1.0 T 7 -153.1874665 -0.489473E-05 0.961E-03 0.08 1.1 T 8 -153.1874695 -0.294791E-05 0.685E-03 0.08 1.6 T 9 -153.1874740 -0.458007E-05 0.184E-03 0.07 5.8 T 10 -153.1874742 -0.133183E-06 0.714E-04 0.07 14.9 T 11 -153.1874742 0.179307E-08 0.647E-04 0.07 16.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3648129 Eh change -0.3442223E-03 Eh gradient norm : 0.0078543 Eh/α predicted -0.3952957E-03 ( 14.84%) displ. norm : 0.5705725 α lambda -0.3922661E-03 maximum displ.: 0.4053319 α in ANC's #2, #3, #17, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -153.1872881 -0.153187E+03 0.100E-01 0.06 0.0 T 2 -153.1825251 0.476302E-02 0.196E-01 0.18 1.0 T 3 -153.1872608 -0.473564E-02 0.699E-02 0.06 1.0 T 4 -153.1872900 -0.292458E-04 0.737E-02 0.09 1.0 T 5 -153.1876909 -0.400942E-03 0.242E-02 0.07 1.0 T 6 -153.1877097 -0.187140E-04 0.600E-03 0.07 1.8 T 7 -153.1877102 -0.551068E-06 0.213E-03 0.07 5.0 T 8 -153.1877103 -0.692153E-07 0.116E-03 0.07 9.2 T 9 -153.1877103 -0.294453E-07 0.991E-04 0.07 10.8 T 10 -153.1877103 -0.390281E-07 0.410E-04 0.07 26.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3651105 Eh change -0.2976390E-03 Eh gradient norm : 0.0082052 Eh/α predicted -0.2599860E-03 ( -12.65%) displ. norm : 0.6000131 α lambda -0.4402900E-03 maximum displ.: 0.4316419 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -153.1899258 -0.153190E+03 0.105E-01 0.05 0.0 T 2 -153.1842650 0.566073E-02 0.218E-01 0.20 1.0 T 3 -153.1904425 -0.617746E-02 0.507E-02 0.07 1.0 T 4 -153.1903015 0.140967E-03 0.588E-02 0.08 1.0 T 5 -153.1903584 -0.568286E-04 0.421E-02 0.06 1.0 T 6 -153.1905169 -0.158508E-03 0.116E-02 0.07 1.0 T 7 -153.1905294 -0.125262E-04 0.374E-03 0.07 2.9 T 8 -153.1905303 -0.893073E-06 0.167E-03 0.07 6.4 T 9 -153.1905303 -0.570512E-07 0.114E-03 0.07 9.4 T 10 -153.1905304 -0.868442E-07 0.608E-04 0.07 17.5 T 11 -153.1905304 -0.101493E-07 0.305E-04 0.07 34.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3654128 Eh change -0.3022994E-03 Eh gradient norm : 0.0075559 Eh/α predicted -0.2994019E-03 ( -0.96%) displ. norm : 0.6416250 α lambda -0.3732571E-03 maximum displ.: 0.4745172 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -153.1899987 -0.153190E+03 0.113E-01 0.05 0.0 T 2 -153.1831231 0.687560E-02 0.241E-01 0.23 1.0 T 3 -153.1907942 -0.767112E-02 0.484E-02 0.07 1.0 T 4 -153.1907236 0.705973E-04 0.491E-02 0.07 1.0 T 5 -153.1905647 0.158957E-03 0.494E-02 0.06 1.0 T 6 -153.1908078 -0.243133E-03 0.109E-02 0.07 1.0 T 7 -153.1908185 -0.106533E-04 0.281E-03 0.07 3.8 T 8 -153.1908190 -0.531074E-06 0.150E-03 0.07 7.1 T 9 -153.1908188 0.156810E-06 0.133E-03 0.07 8.0 T 10 -153.1908189 -0.740048E-07 0.983E-04 0.07 10.8 T 11 -153.1908190 -0.123431E-06 0.232E-04 0.07 45.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3657030 Eh change -0.2901797E-03 Eh gradient norm : 0.0064550 Eh/α predicted -0.2634624E-03 ( -9.21%) displ. norm : 0.6547577 α lambda -0.4374102E-03 maximum displ.: 0.4876055 α in ANC's #2, #3, #8, ... * RMSD in coord.: 1.1959064 α energy gain -0.5374149E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9749732088182611E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010077 0.010150 0.010179 0.010277 0.010358 0.010507 0.010649 0.011000 0.011205 0.011472 0.011630 Highest eigenvalues 2.118780 2.122564 2.124748 2.164774 2.167621 2.173130 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -153.1939107 -0.153194E+03 0.901E-02 0.06 0.0 T 2 -153.1906629 0.324782E-02 0.164E-01 0.14 1.0 T 3 -153.1920235 -0.136068E-02 0.125E-01 0.04 1.0 T 4 -153.1937824 -0.175884E-02 0.694E-02 0.08 1.0 T 5 -153.1940632 -0.280815E-03 0.194E-02 0.07 1.0 T 6 -153.1940802 -0.169994E-04 0.922E-03 0.07 1.2 T 7 -153.1940863 -0.608761E-05 0.432E-03 0.07 2.5 T 8 -153.1940877 -0.139695E-05 0.174E-03 0.07 6.1 T 9 -153.1940877 0.249805E-07 0.104E-03 0.07 10.2 T 10 -153.1940877 -0.359396E-07 0.453E-04 0.07 23.5 T 11 -153.1940877 -0.663502E-08 0.241E-04 0.07 44.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3659713 Eh change -0.2682424E-03 Eh gradient norm : 0.0094427 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0691222 α lambda -0.1606715E-03 maximum displ.: 0.0328563 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -153.1937144 -0.153194E+03 0.193E-02 0.07 0.0 T 2 -153.1936364 0.779830E-04 0.285E-02 0.08 1.0 T 3 -153.1935306 0.105788E-03 0.362E-02 0.06 1.0 T 4 -153.1937035 -0.172885E-03 0.148E-02 0.07 1.0 T 5 -153.1937197 -0.161948E-04 0.576E-03 0.07 1.8 T 6 -153.1937201 -0.392043E-06 0.216E-03 0.07 4.9 T 7 -153.1937202 -0.868184E-07 0.101E-03 0.07 10.5 T 8 -153.1937202 -0.211918E-07 0.444E-04 0.07 24.0 T 9 -153.1937202 -0.364855E-08 0.199E-04 0.07 53.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3660971 Eh change -0.1258113E-03 Eh gradient norm : 0.0032010 Eh/α predicted -0.8938832E-04 ( -28.95%) displ. norm : 0.1271912 α lambda -0.1271727E-03 maximum displ.: 0.0653507 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -153.1933908 -0.153193E+03 0.332E-02 0.06 0.0 T 2 -153.1918410 0.154987E-02 0.104E-01 0.11 1.0 T 3 -153.1933464 -0.150543E-02 0.302E-02 0.06 1.0 T 4 -153.1934412 -0.948373E-04 0.160E-02 0.07 1.0 T 5 -153.1934484 -0.715826E-05 0.546E-03 0.07 2.0 T 6 -153.1934486 -0.226486E-06 0.227E-03 0.07 4.7 T 7 -153.1934487 -0.776923E-07 0.124E-03 0.07 8.6 T 8 -153.1934487 -0.294733E-07 0.544E-04 0.07 19.6 T 9 -153.1934487 -0.280832E-08 0.202E-04 0.07 52.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3661813 Eh change -0.8424060E-04 Eh gradient norm : 0.0036178 Eh/α predicted -0.6462560E-04 ( -23.28%) displ. norm : 0.1816129 α lambda -0.1191416E-03 maximum displ.: 0.0950264 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -153.1930806 -0.153193E+03 0.401E-02 0.06 0.0 T 2 -153.1923618 0.718777E-03 0.766E-02 0.09 1.0 T 3 -153.1923319 0.298777E-04 0.739E-02 0.05 1.0 T 4 -153.1930824 -0.750491E-03 0.232E-02 0.07 1.0 T 5 -153.1931111 -0.286300E-04 0.114E-02 0.07 1.0 T 6 -153.1931136 -0.257844E-05 0.304E-03 0.07 3.5 T 7 -153.1931143 -0.662683E-06 0.211E-03 0.07 5.1 T 8 -153.1931144 -0.797556E-07 0.558E-04 0.07 19.1 T 9 -153.1931144 -0.785960E-08 0.295E-04 0.07 36.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3662495 Eh change -0.6821946E-04 Eh gradient norm : 0.0067869 Eh/α predicted -0.6153672E-04 ( -9.80%) displ. norm : 0.2163572 α lambda -0.1407018E-03 maximum displ.: 0.1147353 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -153.1926601 -0.153193E+03 0.559E-02 0.06 0.0 T 2 -153.1885653 0.409479E-02 0.171E-01 0.14 1.0 T 3 -153.1927796 -0.421430E-02 0.330E-02 0.06 1.0 T 4 -153.1928397 -0.601788E-04 0.232E-02 0.07 1.0 T 5 -153.1928598 -0.200961E-04 0.137E-02 0.06 1.0 T 6 -153.1928653 -0.550369E-05 0.442E-03 0.06 2.4 T 7 -153.1928669 -0.152005E-05 0.135E-03 0.07 7.9 T 8 -153.1928668 0.609737E-08 0.861E-04 0.07 12.4 T 9 -153.1928669 -0.315286E-07 0.356E-04 0.07 29.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3663579 Eh change -0.1083730E-03 Eh gradient norm : 0.0065235 Eh/α predicted -0.7364583E-04 ( -32.04%) displ. norm : 0.2808209 α lambda -0.1721010E-03 maximum displ.: 0.1567231 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -153.1926244 -0.153193E+03 0.669E-02 0.05 0.0 T 2 -153.1875789 0.504547E-02 0.192E-01 0.15 1.0 T 3 -153.1928184 -0.523955E-02 0.369E-02 0.06 1.0 T 4 -153.1928531 -0.346573E-04 0.317E-02 0.07 1.0 T 5 -153.1928904 -0.373229E-04 0.150E-02 0.06 1.0 T 6 -153.1929030 -0.125497E-04 0.483E-03 0.06 2.2 T 7 -153.1929044 -0.145547E-05 0.176E-03 0.06 6.1 T 8 -153.1929044 0.286506E-07 0.113E-03 0.06 9.4 T 9 -153.1929045 -0.834108E-07 0.325E-04 0.06 32.8 T 10 -153.1929045 -0.110339E-08 0.225E-04 0.06 47.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.3664933 Eh change -0.1353888E-03 Eh gradient norm : 0.0043054 Eh/α predicted -0.9284018E-04 ( -31.43%) displ. norm : 0.3200564 α lambda -0.1555167E-03 maximum displ.: 0.1853152 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -153.1926753 -0.153193E+03 0.700E-02 0.05 0.0 T 2 -153.1877961 0.487919E-02 0.190E-01 0.15 1.0 T 3 -153.1927602 -0.496403E-02 0.455E-02 0.05 1.0 T 4 -153.1928335 -0.733023E-04 0.399E-02 0.07 1.0 T 5 -153.1929134 -0.799228E-04 0.165E-02 0.06 1.0 T 6 -153.1929201 -0.666394E-05 0.422E-03 0.06 2.5 T 7 -153.1929213 -0.126402E-05 0.191E-03 0.06 5.6 T 8 -153.1929214 -0.436104E-07 0.102E-03 0.06 10.5 T 9 -153.1929214 -0.482823E-07 0.363E-04 0.06 29.4 T 10 -153.1929214 -0.510366E-08 0.247E-04 0.06 43.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3666161 Eh change -0.1228042E-03 Eh gradient norm : 0.0043065 Eh/α predicted -0.8572963E-04 ( -30.19%) displ. norm : 0.3170877 α lambda -0.1370460E-03 maximum displ.: 0.1892079 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -153.1928038 -0.153193E+03 0.627E-02 0.05 0.0 T 2 -153.1892758 0.352794E-02 0.161E-01 0.12 1.0 T 3 -153.1926711 -0.339533E-02 0.522E-02 0.05 1.0 T 4 -153.1928630 -0.191848E-03 0.393E-02 0.07 1.0 T 5 -153.1929405 -0.774764E-04 0.123E-02 0.06 1.0 T 6 -153.1929417 -0.122347E-05 0.260E-03 0.06 4.1 T 7 -153.1929418 -0.120598E-06 0.149E-03 0.06 7.1 T 8 -153.1929419 -0.558843E-07 0.766E-04 0.06 13.9 T 9 -153.1929419 -0.702326E-08 0.335E-04 0.06 31.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3667322 Eh change -0.1161258E-03 Eh gradient norm : 0.0050145 Eh/α predicted -0.7542973E-04 ( -35.04%) displ. norm : 0.3652731 α lambda -0.1645842E-03 maximum displ.: 0.2232380 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -153.1930276 -0.153193E+03 0.644E-02 0.05 0.0 T 2 -153.1907387 0.228894E-02 0.132E-01 0.10 1.0 T 3 -153.1923736 -0.163497E-02 0.764E-02 0.04 1.0 T 4 -153.1929696 -0.595970E-03 0.478E-02 0.07 1.0 T 5 -153.1930915 -0.121903E-03 0.144E-02 0.06 1.0 T 6 -153.1931004 -0.886854E-05 0.540E-03 0.06 2.0 T 7 -153.1931036 -0.320360E-05 0.223E-03 0.06 4.8 T 8 -153.1931040 -0.406175E-06 0.797E-04 0.06 13.4 T 9 -153.1931040 -0.543506E-08 0.537E-04 0.06 19.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3668741 Eh change -0.1419108E-03 Eh gradient norm : 0.0047361 Eh/α predicted -0.9327639E-04 ( -34.27%) displ. norm : 0.4532294 α lambda -0.1939804E-03 maximum displ.: 0.2818993 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -153.1925465 -0.153193E+03 0.750E-02 0.05 0.0 T 2 -153.1901205 0.242606E-02 0.138E-01 0.11 1.0 T 3 -153.1914809 -0.136046E-02 0.942E-02 0.04 1.0 T 4 -153.1923784 -0.897471E-03 0.590E-02 0.07 1.0 T 5 -153.1925985 -0.220079E-03 0.167E-02 0.06 1.0 T 6 -153.1926209 -0.223634E-04 0.818E-03 0.06 1.3 T 7 -153.1926285 -0.760528E-05 0.355E-03 0.06 3.0 T 8 -153.1926297 -0.124392E-05 0.960E-04 0.06 11.1 T 9 -153.1926297 0.246658E-07 0.745E-04 0.06 14.3 T 10 -153.1926297 -0.459808E-07 0.281E-04 0.06 37.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3670403 Eh change -0.1661328E-03 Eh gradient norm : 0.0041164 Eh/α predicted -0.1169214E-03 ( -29.62%) displ. norm : 0.5037957 α lambda -0.2076154E-03 maximum displ.: 0.3205892 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -153.1926819 -0.153193E+03 0.763E-02 0.05 0.0 T 2 -153.1916169 0.106491E-02 0.983E-02 0.09 1.0 T 3 -153.1891645 0.245249E-02 0.156E-01 0.03 1.0 T 4 -153.1923837 -0.321922E-02 0.661E-02 0.07 1.0 T 5 -153.1926862 -0.302492E-03 0.168E-02 0.06 1.0 T 6 -153.1927069 -0.207132E-04 0.978E-03 0.06 1.1 T 7 -153.1927158 -0.891223E-05 0.546E-03 0.06 2.0 T 8 -153.1927193 -0.354944E-05 0.159E-03 0.06 6.7 T 9 -153.1927194 -0.734052E-07 0.119E-03 0.06 9.0 T 10 -153.1927196 -0.178811E-06 0.338E-04 0.06 31.5 T 11 -153.1927196 -0.594667E-08 0.184E-04 0.06 58.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3672204 Eh change -0.1801639E-03 Eh gradient norm : 0.0035504 Eh/α predicted -0.1301663E-03 ( -27.75%) displ. norm : 0.5782295 α lambda -0.2226022E-03 maximum displ.: 0.3735571 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -153.1917951 -0.153192E+03 0.856E-02 0.05 0.0 T 2 -153.1889632 0.283198E-02 0.150E-01 0.11 1.0 T 3 -153.1903550 -0.139185E-02 0.109E-01 0.03 1.0 T 4 -153.1915849 -0.122992E-02 0.685E-02 0.07 1.0 T 5 -153.1918351 -0.250209E-03 0.210E-02 0.06 1.0 T 6 -153.1918783 -0.431652E-04 0.106E-02 0.06 1.0 T 7 -153.1918929 -0.145686E-04 0.314E-03 0.06 3.4 T 8 -153.1918938 -0.881458E-06 0.166E-03 0.06 6.4 T 9 -153.1918937 0.436505E-07 0.919E-04 0.06 11.6 T 10 -153.1918938 -0.962928E-07 0.409E-04 0.06 26.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3674148 Eh change -0.1943643E-03 Eh gradient norm : 0.0045604 Eh/α predicted -0.1485254E-03 ( -23.58%) displ. norm : 0.5943991 α lambda -0.2641142E-03 maximum displ.: 0.3953998 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -153.1941827 -0.153194E+03 0.782E-02 0.06 0.0 T 2 -153.1939544 0.228275E-03 0.662E-02 0.07 1.0 T 3 -153.1881063 0.584806E-02 0.204E-01 0.03 1.0 T 4 -153.1936569 -0.555060E-02 0.834E-02 0.08 1.0 T 5 -153.1941887 -0.531745E-03 0.116E-02 0.06 1.0 T 6 -153.1941910 -0.235422E-05 0.782E-03 0.06 1.4 T 7 -153.1941961 -0.511855E-05 0.361E-03 0.06 3.0 T 8 -153.1941978 -0.164156E-05 0.117E-03 0.06 9.1 T 9 -153.1941977 0.512099E-07 0.869E-04 0.06 12.3 T 10 -153.1941978 -0.623013E-07 0.485E-04 0.06 22.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3676291 Eh change -0.2143048E-03 Eh gradient norm : 0.0042852 Eh/α predicted -0.1787285E-03 ( -16.60%) displ. norm : 0.7598466 α lambda -0.2922688E-03 maximum displ.: 0.5046439 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -153.1887312 -0.153189E+03 0.127E-01 0.04 0.0 T 2 -153.1793698 0.936141E-02 0.278E-01 0.22 1.0 T 3 -153.1895818 -0.102120E-01 0.582E-02 0.06 1.0 T 4 -153.1894090 0.172803E-03 0.710E-02 0.05 1.0 T 5 -153.1893175 0.914891E-04 0.490E-02 0.05 1.0 T 6 -153.1896001 -0.282611E-03 0.675E-03 0.06 1.6 T 7 -153.1895987 0.139370E-05 0.641E-03 0.06 1.7 T 8 -153.1896036 -0.491382E-05 0.202E-03 0.06 5.3 T 9 -153.1896039 -0.299648E-06 0.775E-04 0.06 13.8 T 10 -153.1896039 -0.108436E-07 0.572E-04 0.06 18.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3678320 Eh change -0.2029013E-03 Eh gradient norm : 0.0091038 Eh/α predicted -0.2305337E-03 ( 13.62%) displ. norm : 0.4507104 α lambda -0.2834926E-03 maximum displ.: 0.3119693 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -153.1920550 -0.153192E+03 0.720E-02 0.05 0.0 T 2 -153.1873633 0.469178E-02 0.188E-01 0.13 1.0 T 3 -153.1910278 -0.366455E-02 0.989E-02 0.04 1.0 T 4 -153.1922101 -0.118227E-02 0.381E-02 0.06 1.0 T 5 -153.1922415 -0.314454E-04 0.143E-02 0.06 1.0 T 6 -153.1922468 -0.525330E-05 0.491E-03 0.06 2.2 T 7 -153.1922472 -0.400577E-06 0.201E-03 0.06 5.3 T 8 -153.1922472 -0.562751E-07 0.118E-03 0.06 9.1 T 9 -153.1922473 -0.831725E-07 0.433E-04 0.06 24.6 T 10 -153.1922473 -0.928566E-09 0.288E-04 0.06 37.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3680579 Eh change -0.2258666E-03 Eh gradient norm : 0.0066870 Eh/α predicted -0.1705520E-03 ( -24.49%) displ. norm : 0.5826152 α lambda -0.2841807E-03 maximum displ.: 0.4097793 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -153.1923053 -0.153192E+03 0.106E-01 0.04 0.0 T 2 -153.1829825 0.932287E-02 0.272E-01 0.20 1.0 T 3 -153.1925398 -0.955736E-02 0.718E-02 0.04 1.0 T 4 -153.1926726 -0.132809E-03 0.644E-02 0.07 1.0 T 5 -153.1928163 -0.143689E-03 0.381E-02 0.05 1.0 T 6 -153.1929670 -0.150727E-03 0.110E-02 0.05 1.0 T 7 -153.1929802 -0.131360E-04 0.373E-03 0.06 2.9 T 8 -153.1929813 -0.116729E-05 0.190E-03 0.06 5.6 T 9 -153.1929816 -0.234754E-06 0.105E-03 0.06 10.1 T 10 -153.1929816 -0.622335E-07 0.630E-04 0.05 16.9 T 11 -153.1929817 -0.114184E-07 0.356E-04 0.05 30.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3682698 Eh change -0.2118773E-03 Eh gradient norm : 0.0058222 Eh/α predicted -0.1903333E-03 ( -10.17%) displ. norm : 0.6148322 α lambda -0.2661619E-03 maximum displ.: 0.4406659 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -153.1931656 -0.153193E+03 0.114E-01 0.04 0.0 T 2 -153.1828344 0.103312E-01 0.285E-01 0.20 1.0 T 3 -153.1928410 -0.100067E-01 0.990E-02 0.04 1.0 T 4 -153.1936235 -0.782504E-03 0.621E-02 0.06 1.0 T 5 -153.1937921 -0.168516E-03 0.316E-02 0.05 1.0 T 6 -153.1938772 -0.851035E-04 0.106E-02 0.05 1.0 T 7 -153.1938892 -0.120358E-04 0.341E-03 0.05 3.1 T 8 -153.1938898 -0.612989E-06 0.218E-03 0.05 4.9 T 9 -153.1938903 -0.459795E-06 0.821E-04 0.05 13.0 T 10 -153.1938903 -0.185756E-07 0.680E-04 0.05 15.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3684567 Eh change -0.1869688E-03 Eh gradient norm : 0.0041511 Eh/α predicted -0.1834065E-03 ( -1.91%) displ. norm : 0.6531677 α lambda -0.2290009E-03 maximum displ.: 0.4698834 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -153.1877690 -0.153188E+03 0.154E-01 0.04 0.0 T 2 -153.1722167 0.155522E-01 0.368E-01 0.32 1.0 T 3 -153.1886796 -0.164628E-01 0.113E-01 0.08 1.0 T 4 -153.1895354 -0.855839E-03 0.775E-02 0.04 1.0 T 5 -153.1899098 -0.374397E-03 0.575E-02 0.04 1.0 T 6 -153.1901027 -0.192919E-03 0.273E-02 0.05 1.0 T 7 -153.1901786 -0.758078E-04 0.532E-03 0.05 2.0 T 8 -153.1901804 -0.188868E-05 0.263E-03 0.05 4.1 T 9 -153.1901805 -0.391261E-07 0.181E-03 0.05 5.9 T 10 -153.1901808 -0.285093E-06 0.764E-04 0.05 14.0 T 11 -153.1901808 -0.123273E-07 0.652E-04 0.05 16.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3685994 Eh change -0.1426809E-03 Eh gradient norm : 0.0070517 Eh/α predicted -0.1633628E-03 ( 14.50%) displ. norm : 0.3665306 α lambda -0.2848697E-03 maximum displ.: 0.2586670 α in ANC's #2, #4, #19, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -153.1978637 -0.153198E+03 0.847E-02 0.05 0.0 T 2 -153.1910707 0.679302E-02 0.225E-01 0.13 1.0 T 3 -153.1941321 -0.306142E-02 0.173E-01 0.04 1.0 T 4 -153.1980573 -0.392518E-02 0.377E-02 0.05 1.0 T 5 -153.1980958 -0.384813E-04 0.217E-02 0.05 1.0 T 6 -153.1981110 -0.152212E-04 0.781E-03 0.05 1.4 T 7 -153.1981149 -0.387474E-05 0.204E-03 0.05 5.2 T 8 -153.1981150 -0.122787E-06 0.111E-03 0.05 9.6 T 9 -153.1981150 -0.427360E-08 0.115E-03 0.05 9.3 T 10 -153.1981150 -0.856278E-08 0.544E-04 0.05 19.6 T 11 -153.1981150 -0.140945E-07 0.244E-04 0.05 43.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.3686141 Eh change -0.1468344E-04 Eh gradient norm : 0.0136437 Eh/α predicted -0.1615765E-03 (1000.40%) displ. norm : 0.3990774 α lambda -0.4350567E-03 maximum displ.: 0.2798437 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -153.1927808 -0.153193E+03 0.602E-02 0.05 0.0 T 2 -153.1920854 0.695400E-03 0.795E-02 0.07 1.0 T 3 -153.1903848 0.170056E-02 0.130E-01 0.04 1.0 T 4 -153.1926948 -0.230992E-02 0.509E-02 0.06 1.0 T 5 -153.1928044 -0.109694E-03 0.127E-02 0.05 1.0 T 6 -153.1928049 -0.471895E-06 0.542E-03 0.05 2.0 T 7 -153.1928060 -0.109644E-05 0.207E-03 0.05 5.1 T 8 -153.1928063 -0.264694E-06 0.114E-03 0.05 9.3 T 9 -153.1928063 -0.443095E-07 0.537E-04 0.05 19.9 T 10 -153.1928063 -0.408545E-08 0.230E-04 0.05 46.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3688255 Eh change -0.2114109E-03 Eh gradient norm : 0.0080020 Eh/α predicted -0.2521780E-03 ( 19.28%) displ. norm : 0.3068220 α lambda -0.1959498E-03 maximum displ.: 0.2297718 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -153.1911211 -0.153191E+03 0.520E-02 0.05 0.0 T 2 -153.1848613 0.625984E-02 0.210E-01 0.12 1.0 T 3 -153.1912818 -0.642050E-02 0.272E-02 0.05 1.0 T 4 -153.1912972 -0.154322E-04 0.270E-02 0.05 1.0 T 5 -153.1913101 -0.128711E-04 0.698E-03 0.05 1.5 T 6 -153.1913108 -0.704046E-06 0.309E-03 0.05 3.5 T 7 -153.1913114 -0.638266E-06 0.175E-03 0.05 6.1 T 8 -153.1913114 -0.201556E-07 0.990E-04 0.05 10.8 T 9 -153.1913115 -0.727166E-07 0.402E-04 0.05 26.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3689469 Eh change -0.1213946E-03 Eh gradient norm : 0.0062508 Eh/α predicted -0.1072024E-03 ( -11.69%) displ. norm : 0.3768436 α lambda -0.1801917E-03 maximum displ.: 0.2890739 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -153.1914360 -0.153191E+03 0.472E-02 0.05 0.0 T 2 -153.1895797 0.185625E-02 0.115E-01 0.08 1.0 T 3 -153.1909026 -0.132287E-02 0.674E-02 0.04 1.0 T 4 -153.1914630 -0.560427E-03 0.310E-02 0.05 1.0 T 5 -153.1914743 -0.113317E-04 0.942E-03 0.05 1.1 T 6 -153.1914753 -0.101460E-05 0.325E-03 0.05 3.3 T 7 -153.1914759 -0.551647E-06 0.131E-03 0.05 8.2 T 8 -153.1914760 -0.124760E-06 0.614E-04 0.05 17.4 T 9 -153.1914760 0.492338E-08 0.330E-04 0.05 32.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3690874 Eh change -0.1404593E-03 Eh gradient norm : 0.0066835 Eh/α predicted -0.1028926E-03 ( -26.75%) displ. norm : 0.4732477 α lambda -0.2787233E-03 maximum displ.: 0.3554191 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -153.1956661 -0.153196E+03 0.695E-02 0.06 0.0 T 2 -153.1794513 0.162148E-01 0.335E-01 0.07 1.0 T 3 -153.1958138 -0.163625E-01 0.443E-02 0.06 1.0 T 4 -153.1958448 -0.310680E-04 0.402E-02 0.05 1.0 T 5 -153.1959072 -0.623510E-04 0.212E-02 0.05 1.0 T 6 -153.1959175 -0.103243E-04 0.674E-03 0.05 1.6 T 7 -153.1959190 -0.148409E-05 0.207E-03 0.05 5.2 T 8 -153.1959192 -0.179261E-06 0.892E-04 0.05 11.9 T 9 -153.1959192 -0.213620E-07 0.481E-04 0.05 22.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3692573 Eh change -0.1699480E-03 Eh gradient norm : 0.0053074 Eh/α predicted -0.1705796E-03 ( 0.37%) displ. norm : 0.7525757 α lambda -0.2499146E-03 maximum displ.: 0.5795020 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -153.1903655 -0.153190E+03 0.108E-01 0.04 0.0 T 2 -153.1783312 0.120343E-01 0.301E-01 0.19 1.0 T 3 -153.1910022 -0.126710E-01 0.514E-02 0.05 1.0 T 4 -153.1909782 0.240524E-04 0.615E-02 0.05 1.0 T 5 -153.1909535 0.246490E-04 0.291E-02 0.05 1.0 T 6 -153.1910433 -0.897768E-04 0.587E-03 0.05 1.8 T 7 -153.1910441 -0.813196E-06 0.438E-03 0.05 2.4 T 8 -153.1910462 -0.211483E-05 0.163E-03 0.05 6.5 T 9 -153.1910463 -0.364326E-07 0.967E-04 0.05 11.0 T 10 -153.1910462 0.274001E-07 0.877E-04 0.05 12.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3694367 Eh change -0.1794275E-03 Eh gradient norm : 0.0055306 Eh/α predicted -0.1957446E-03 ( 9.09%) displ. norm : 0.4727288 α lambda -0.2004493E-03 maximum displ.: 0.3699920 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -153.1923880 -0.153192E+03 0.561E-02 0.05 0.0 T 2 -153.1902948 0.209317E-02 0.126E-01 0.04 1.0 T 3 -153.1915729 -0.127809E-02 0.798E-02 0.07 1.0 T 4 -153.1923683 -0.795370E-03 0.351E-02 0.05 1.0 T 5 -153.1924236 -0.553817E-04 0.217E-02 0.05 1.0 T 6 -153.1924305 -0.683667E-05 0.474E-03 0.05 2.3 T 7 -153.1924309 -0.466370E-06 0.187E-03 0.05 5.7 T 8 -153.1924310 -0.281171E-07 0.850E-04 0.05 12.5 T 9 -153.1924310 -0.315819E-08 0.359E-04 0.05 29.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3695673 Eh change -0.1305512E-03 Eh gradient norm : 0.0077121 Eh/α predicted -0.1226271E-03 ( -6.07%) displ. norm : 0.5815104 α lambda -0.2411031E-03 maximum displ.: 0.4524987 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -153.1921779 -0.153192E+03 0.683E-02 0.05 0.0 T 2 -153.1879412 0.423675E-02 0.174E-01 0.10 1.0 T 3 -153.1911369 -0.319568E-02 0.948E-02 0.04 1.0 T 4 -153.1922130 -0.107616E-02 0.403E-02 0.06 1.0 T 5 -153.1922572 -0.441375E-04 0.219E-02 0.05 1.0 T 6 -153.1922924 -0.352340E-04 0.109E-02 0.05 1.0 T 7 -153.1922996 -0.717633E-05 0.310E-03 0.05 3.4 T 8 -153.1923003 -0.711183E-06 0.157E-03 0.05 6.8 T 9 -153.1923003 0.827512E-08 0.627E-04 0.05 17.0 T 10 -153.1923003 -0.259646E-07 0.347E-04 0.05 30.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3697302 Eh change -0.1629281E-03 Eh gradient norm : 0.0061954 Eh/α predicted -0.1613223E-03 ( -0.99%) displ. norm : 0.4297366 α lambda -0.2585723E-03 maximum displ.: 0.3175208 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -153.1974653 -0.153197E+03 0.527E-02 0.05 0.0 T 2 -153.1970167 0.448604E-03 0.673E-02 0.04 1.0 T 3 -153.1957184 0.129827E-02 0.110E-01 0.08 1.0 T 4 -153.1973807 -0.166225E-02 0.392E-02 0.05 1.0 T 5 -153.1974751 -0.944351E-04 0.185E-02 0.05 1.0 T 6 -153.1974820 -0.690730E-05 0.736E-03 0.05 1.4 T 7 -153.1974843 -0.229198E-05 0.268E-03 0.05 4.0 T 8 -153.1974848 -0.454556E-06 0.927E-04 0.05 11.5 T 9 -153.1974848 0.635529E-08 0.535E-04 0.05 19.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3698445 Eh change -0.1143337E-03 Eh gradient norm : 0.0075282 Eh/α predicted -0.1531681E-03 ( 33.97%) displ. norm : 0.6057110 α lambda -0.2244470E-03 maximum displ.: 0.4700111 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -153.1920022 -0.153192E+03 0.707E-02 0.05 0.0 T 2 -153.1872822 0.471997E-02 0.184E-01 0.10 1.0 T 3 -153.1916713 -0.438913E-02 0.662E-02 0.04 1.0 T 4 -153.1920578 -0.386435E-03 0.475E-02 0.05 1.0 T 5 -153.1921242 -0.664387E-04 0.144E-02 0.05 1.0 T 6 -153.1921302 -0.599534E-05 0.545E-03 0.05 2.0 T 7 -153.1921313 -0.111758E-05 0.212E-03 0.05 5.0 T 8 -153.1921315 -0.217382E-06 0.143E-03 0.05 7.5 T 9 -153.1921316 -0.655584E-07 0.541E-04 0.05 19.7 T 10 -153.1921316 -0.139025E-07 0.261E-04 0.05 40.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3699866 Eh change -0.1420562E-03 Eh gradient norm : 0.0066983 Eh/α predicted -0.1534015E-03 ( 7.99%) displ. norm : 0.3503527 α lambda -0.2176460E-03 maximum displ.: 0.2589284 α in ANC's #2, #1, #4, ... * RMSD in coord.: 1.2104456 α energy gain -0.4283570E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9857020066473900E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010105 0.010164 0.010266 0.010349 0.010382 0.010519 0.010712 0.011007 0.011255 0.011452 0.011717 Highest eigenvalues 2.106675 2.123727 2.133739 2.165854 2.171128 2.177056 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -153.1929960 -0.153193E+03 0.521E-02 0.06 0.0 T 2 -153.1855721 0.742388E-02 0.227E-01 0.05 1.0 T 3 -153.1928993 -0.732714E-02 0.471E-02 0.06 1.0 T 4 -153.1930790 -0.179710E-03 0.333E-02 0.05 1.0 T 5 -153.1931129 -0.339137E-04 0.162E-02 0.05 1.0 T 6 -153.1931161 -0.323341E-05 0.357E-03 0.05 3.0 T 7 -153.1931164 -0.319837E-06 0.197E-03 0.05 5.4 T 8 -153.1931165 -0.592881E-07 0.802E-04 0.05 13.3 T 9 -153.1931165 -0.272026E-07 0.373E-04 0.05 28.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3700983 Eh change -0.1116795E-03 Eh gradient norm : 0.0071895 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0509374 α lambda -0.1051327E-03 maximum displ.: 0.0173465 α in ANC's #5, #2, #33, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -153.1950186 -0.153195E+03 0.171E-02 0.05 0.0 T 2 -153.1946255 0.393031E-03 0.540E-02 0.06 1.0 T 3 -153.1949746 -0.349074E-03 0.211E-02 0.05 1.0 T 4 -153.1950202 -0.456127E-04 0.129E-02 0.05 1.0 T 5 -153.1950268 -0.658828E-05 0.559E-03 0.05 1.9 T 6 -153.1950271 -0.295619E-06 0.130E-03 0.05 8.2 T 7 -153.1950271 -0.281812E-07 0.597E-04 0.05 17.8 T 8 -153.1950272 -0.703520E-08 0.363E-04 0.05 29.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.3701734 Eh change -0.7507341E-04 Eh gradient norm : 0.0023438 Eh/α predicted -0.5490148E-04 ( -26.87%) displ. norm : 0.0846231 α lambda -0.6537975E-04 maximum displ.: 0.0359688 α in ANC's #5, #2, #12, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -153.1964842 -0.153196E+03 0.232E-02 0.05 0.0 T 2 -153.1964043 0.798354E-04 0.348E-02 0.06 1.0 T 3 -153.1960949 0.309392E-03 0.516E-02 0.04 1.0 T 4 -153.1964699 -0.374972E-03 0.139E-02 0.05 1.0 T 5 -153.1964871 -0.172186E-04 0.607E-03 0.05 1.8 T 6 -153.1964877 -0.578842E-06 0.157E-03 0.05 6.8 T 7 -153.1964877 -0.175549E-07 0.107E-03 0.05 10.0 T 8 -153.1964877 -0.739078E-08 0.304E-04 0.05 35.1 T 9 -153.1964877 0.266709E-09 0.191E-04 0.05 55.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3702176 Eh change -0.4424856E-04 Eh gradient norm : 0.0023257 Eh/α predicted -0.3292614E-04 ( -25.59%) displ. norm : 0.1204815 α lambda -0.5605524E-04 maximum displ.: 0.0537620 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -153.1968527 -0.153197E+03 0.251E-02 0.05 0.0 T 2 -153.1963028 0.549852E-03 0.640E-02 0.06 1.0 T 3 -153.1966891 -0.386269E-03 0.371E-02 0.05 1.0 T 4 -153.1968573 -0.168157E-03 0.152E-02 0.05 1.0 T 5 -153.1968637 -0.646997E-05 0.450E-03 0.05 2.4 T 6 -153.1968640 -0.289239E-06 0.132E-03 0.05 8.1 T 7 -153.1968640 -0.202399E-07 0.617E-04 0.05 17.3 T 8 -153.1968641 -0.408525E-08 0.655E-04 0.05 16.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3702612 Eh change -0.4358770E-04 Eh gradient norm : 0.0039857 Eh/α predicted -0.2843538E-04 ( -34.76%) displ. norm : 0.2373654 α lambda -0.9575320E-04 maximum displ.: 0.1056303 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -153.1962833 -0.153196E+03 0.518E-02 0.05 0.0 T 2 -153.1962746 0.864398E-05 0.524E-02 0.05 1.0 T 3 -153.1962578 0.168315E-04 0.263E-02 0.05 1.0 T 4 -153.1948403 0.141752E-02 0.995E-02 0.08 1.0 T 5 -153.1962729 -0.143269E-02 0.196E-02 0.05 1.0 T 6 -153.1962921 -0.191361E-04 0.466E-03 0.05 2.3 T 7 -153.1962925 -0.464897E-06 0.191E-03 0.05 5.6 T 8 -153.1962926 -0.802846E-07 0.711E-04 0.05 15.0 T 9 -153.1962926 -0.203283E-08 0.675E-04 0.05 15.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3703273 Eh change -0.6611309E-04 Eh gradient norm : 0.0046055 Eh/α predicted -0.5057817E-04 ( -23.50%) displ. norm : 0.2859453 α lambda -0.1068986E-03 maximum displ.: 0.1377062 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -153.1945852 -0.153195E+03 0.555E-02 0.05 0.0 T 2 -153.1918633 0.272190E-02 0.140E-01 0.09 1.0 T 3 -153.1940203 -0.215701E-02 0.718E-02 0.04 1.0 T 4 -153.1946201 -0.599764E-03 0.347E-02 0.05 1.0 T 5 -153.1946492 -0.291267E-04 0.197E-02 0.05 1.0 T 6 -153.1946521 -0.285976E-05 0.420E-03 0.05 2.5 T 7 -153.1946521 -0.681017E-07 0.184E-03 0.05 5.8 T 8 -153.1946522 -0.874901E-07 0.898E-04 0.05 11.9 T 9 -153.1946522 0.157277E-08 0.679E-04 0.05 15.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3703831 Eh change -0.5582306E-04 Eh gradient norm : 0.0039043 Eh/α predicted -0.5781983E-04 ( 3.58%) displ. norm : 0.1373246 α lambda -0.6252003E-04 maximum displ.: 0.0689325 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -153.1944985 -0.153194E+03 0.287E-02 0.05 0.0 T 2 -153.1942854 0.213069E-03 0.441E-02 0.05 1.0 T 3 -153.1938582 0.427247E-03 0.672E-02 0.07 1.0 T 4 -153.1945004 -0.642185E-03 0.132E-02 0.05 1.0 T 5 -153.1945018 -0.141577E-05 0.818E-03 0.05 1.3 T 6 -153.1945036 -0.183533E-05 0.199E-03 0.05 5.4 T 7 -153.1945037 -0.812884E-07 0.862E-04 0.05 12.4 T 8 -153.1945037 -0.152212E-07 0.349E-04 0.05 30.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3704308 Eh change -0.4762902E-04 Eh gradient norm : 0.0022761 Eh/α predicted -0.3185383E-04 ( -33.12%) displ. norm : 0.1945227 α lambda -0.7593330E-04 maximum displ.: 0.1029080 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -153.1949415 -0.153195E+03 0.384E-02 0.05 0.0 T 2 -153.1943237 0.617844E-03 0.695E-02 0.04 1.0 T 3 -153.1941366 0.187074E-03 0.768E-02 0.07 1.0 T 4 -153.1949501 -0.813554E-03 0.192E-02 0.05 1.0 T 5 -153.1949488 0.137433E-05 0.138E-02 0.05 1.0 T 6 -153.1949523 -0.354387E-05 0.235E-03 0.05 4.5 T 7 -153.1949527 -0.425083E-06 0.109E-03 0.05 9.8 T 8 -153.1949528 -0.925331E-07 0.366E-04 0.05 29.2 T 9 -153.1949528 0.494964E-09 0.251E-04 0.05 42.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3704878 Eh change -0.5707945E-04 Eh gradient norm : 0.0024312 Eh/α predicted -0.3940479E-04 ( -30.97%) displ. norm : 0.2498067 α lambda -0.7170615E-04 maximum displ.: 0.1343127 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -153.1946424 -0.153195E+03 0.452E-02 0.05 0.0 T 2 -153.1946416 0.766585E-06 0.309E-02 0.05 1.0 T 3 -153.1946372 0.446897E-05 0.261E-02 0.05 1.0 T 4 -153.1945433 0.938430E-04 0.289E-02 0.05 1.0 T 5 -153.1945759 -0.326135E-04 0.223E-02 0.06 1.0 T 6 -153.1946449 -0.689198E-04 0.159E-03 0.05 6.7 T 7 -153.1946448 0.290219E-07 0.105E-03 0.05 10.1 T 8 -153.1946449 -0.441616E-07 0.542E-04 0.05 19.7 T 9 -153.1946449 -0.274540E-08 0.302E-04 0.05 35.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3705464 Eh change -0.5852956E-04 Eh gradient norm : 0.0035164 Eh/α predicted -0.3809273E-04 ( -34.92%) displ. norm : 0.2926256 α lambda -0.8672086E-04 maximum displ.: 0.1581655 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -153.1945762 -0.153195E+03 0.517E-02 0.05 0.0 T 2 -153.1945736 0.255662E-05 0.360E-02 0.05 1.0 T 3 -153.1945670 0.663726E-05 0.334E-02 0.05 1.0 T 4 -153.1945786 -0.116435E-04 0.152E-02 0.05 1.0 T 5 -153.1945798 -0.113241E-05 0.251E-03 0.05 4.3 T 6 -153.1945744 0.537056E-05 0.630E-03 0.05 1.7 T 7 -153.1945801 -0.571145E-05 0.154E-03 0.05 6.9 T 8 -153.1945803 -0.205211E-06 0.588E-04 0.05 18.1 T 9 -153.1945803 -0.203516E-08 0.353E-04 0.05 30.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3706182 Eh change -0.7178903E-04 Eh gradient norm : 0.0037010 Eh/α predicted -0.4707743E-04 ( -34.42%) displ. norm : 0.3349691 α lambda -0.1005708E-03 maximum displ.: 0.1820774 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -153.1944209 -0.153194E+03 0.576E-02 0.05 0.0 T 2 -153.1943225 0.984071E-04 0.505E-02 0.06 1.0 T 3 -153.1922864 0.203610E-02 0.122E-01 0.04 1.0 T 4 -153.1937215 -0.143514E-02 0.756E-02 0.07 1.0 T 5 -153.1944224 -0.700935E-03 0.126E-02 0.05 1.0 T 6 -153.1944260 -0.360133E-05 0.473E-03 0.05 2.3 T 7 -153.1944283 -0.228561E-05 0.197E-03 0.05 5.4 T 8 -153.1944286 -0.303659E-06 0.860E-04 0.05 12.4 T 9 -153.1944286 0.106025E-07 0.636E-04 0.05 16.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3707016 Eh change -0.8342098E-04 Eh gradient norm : 0.0033227 Eh/α predicted -0.5592781E-04 ( -32.96%) displ. norm : 0.3789429 α lambda -0.1180311E-03 maximum displ.: 0.2073076 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -153.1945683 -0.153195E+03 0.631E-02 0.05 0.0 T 2 -153.1943144 0.253887E-03 0.647E-02 0.06 1.0 T 3 -153.1913358 0.297858E-02 0.149E-01 0.03 1.0 T 4 -153.1940684 -0.273258E-02 0.677E-02 0.06 1.0 T 5 -153.1945704 -0.502064E-03 0.133E-02 0.05 1.0 T 6 -153.1945771 -0.666763E-05 0.510E-03 0.05 2.1 T 7 -153.1945795 -0.233906E-05 0.215E-03 0.05 5.0 T 8 -153.1945798 -0.359783E-06 0.100E-03 0.05 10.6 T 9 -153.1945798 0.115014E-08 0.661E-04 0.05 16.1 T 10 -153.1945798 0.110197E-08 0.454E-04 0.05 23.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3708000 Eh change -0.9842504E-04 Eh gradient norm : 0.0028833 Eh/α predicted -0.6749076E-04 ( -31.43%) displ. norm : 0.4405363 α lambda -0.1355134E-03 maximum displ.: 0.2434811 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -153.1943067 -0.153194E+03 0.713E-02 0.04 0.0 T 2 -153.1928748 0.143191E-02 0.114E-01 0.07 1.0 T 3 -153.1910257 0.184917E-02 0.151E-01 0.03 1.0 T 4 -153.1940486 -0.302298E-02 0.581E-02 0.06 1.0 T 5 -153.1943269 -0.278286E-03 0.133E-02 0.05 1.0 T 6 -153.1943384 -0.114503E-04 0.487E-03 0.05 2.2 T 7 -153.1943404 -0.205433E-05 0.233E-03 0.05 4.6 T 8 -153.1943408 -0.364101E-06 0.129E-03 0.05 8.3 T 9 -153.1943408 -0.202540E-07 0.615E-04 0.05 17.3 T 10 -153.1943408 0.529653E-08 0.396E-04 0.05 26.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3709122 Eh change -0.1121979E-03 Eh gradient norm : 0.0032616 Eh/α predicted -0.8091124E-04 ( -27.89%) displ. norm : 0.4848910 α lambda -0.1496647E-03 maximum displ.: 0.2677494 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -153.1947528 -0.153195E+03 0.778E-02 0.04 0.0 T 2 -153.1923552 0.239755E-02 0.142E-01 0.08 1.0 T 3 -153.1913503 0.100492E-02 0.156E-01 0.03 1.0 T 4 -153.1945637 -0.321340E-02 0.573E-02 0.05 1.0 T 5 -153.1947914 -0.227719E-03 0.144E-02 0.05 1.0 T 6 -153.1948062 -0.148239E-04 0.456E-03 0.04 2.3 T 7 -153.1948076 -0.140567E-05 0.211E-03 0.04 5.1 T 8 -153.1948079 -0.235472E-06 0.973E-04 0.04 11.0 T 9 -153.1948079 -0.161389E-07 0.630E-04 0.04 16.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3710307 Eh change -0.1185480E-03 Eh gradient norm : 0.0037873 Eh/α predicted -0.9242721E-04 ( -22.03%) displ. norm : 0.5112291 α lambda -0.1388819E-03 maximum displ.: 0.2851781 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -153.1930911 -0.153193E+03 0.854E-02 0.03 0.0 T 2 -153.1855816 0.750957E-02 0.236E-01 0.12 1.0 T 3 -153.1925650 -0.698346E-02 0.825E-02 0.03 1.0 T 4 -153.1930497 -0.484651E-03 0.614E-02 0.05 1.0 T 5 -153.1933147 -0.265051E-03 0.142E-02 0.04 1.0 T 6 -153.1933193 -0.454882E-05 0.333E-03 0.04 3.2 T 7 -153.1933193 0.599542E-08 0.277E-03 0.04 3.8 T 8 -153.1933193 -0.431333E-07 0.137E-03 0.04 7.8 T 9 -153.1933194 -0.122599E-06 0.742E-04 0.04 14.4 T 10 -153.1933194 -0.176930E-07 0.320E-04 0.04 33.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -151.3711361 Eh change -0.1053828E-03 Eh gradient norm : 0.0047362 Eh/α predicted -0.8759034E-04 ( -16.88%) displ. norm : 0.4605097 α lambda -0.1838944E-03 maximum displ.: 0.2480116 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -153.1979758 -0.153198E+03 0.775E-02 0.04 0.0 T 2 -153.1967456 0.123016E-02 0.112E-01 0.06 1.0 T 3 -153.1919513 0.479438E-02 0.206E-01 0.03 1.0 T 4 -153.1979747 -0.602342E-02 0.434E-02 0.04 1.0 T 5 -153.1980043 -0.296209E-04 0.164E-02 0.04 1.0 T 6 -153.1980079 -0.363608E-05 0.324E-03 0.04 3.3 T 7 -153.1980080 -0.599217E-07 0.185E-03 0.04 5.8 T 8 -153.1980080 -0.341760E-07 0.961E-04 0.04 11.1 T 9 -153.1980080 0.477115E-09 0.784E-04 0.04 13.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3712223 Eh change -0.8620147E-04 Eh gradient norm : 0.0051720 Eh/α predicted -0.1114466E-03 ( 29.29%) displ. norm : 0.5024020 α lambda -0.1495141E-03 maximum displ.: 0.2834188 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -153.1925150 -0.153193E+03 0.971E-02 0.02 0.0 T 2 -153.1794944 0.130206E-01 0.313E-01 0.18 1.0 T 3 -153.1931263 -0.136319E-01 0.448E-02 0.04 1.0 T 4 -153.1930560 0.702882E-04 0.483E-02 0.04 1.0 T 5 -153.1930005 0.555881E-04 0.371E-02 0.03 1.0 T 6 -153.1931214 -0.120977E-03 0.130E-02 0.03 1.0 T 7 -153.1931424 -0.209948E-04 0.439E-03 0.04 2.4 T 8 -153.1931436 -0.113883E-05 0.258E-03 0.04 4.1 T 9 -153.1931443 -0.686849E-06 0.960E-04 0.04 11.1 T 10 -153.1931442 0.273949E-07 0.900E-04 0.04 11.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3713226 Eh change -0.1003220E-03 Eh gradient norm : 0.0046763 Eh/α predicted -0.9362900E-04 ( -6.67%) displ. norm : 0.3027124 α lambda -0.9983640E-04 maximum displ.: 0.1626338 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -153.1923339 -0.153192E+03 0.525E-02 0.03 0.0 T 2 -153.1877891 0.454488E-02 0.179E-01 0.09 1.0 T 3 -153.1921575 -0.436840E-02 0.518E-02 0.03 1.0 T 4 -153.1924131 -0.255669E-03 0.343E-02 0.04 1.0 T 5 -153.1924305 -0.173734E-04 0.858E-03 0.04 1.2 T 6 -153.1924312 -0.659925E-06 0.301E-03 0.04 3.5 T 7 -153.1924313 -0.100618E-06 0.121E-03 0.04 8.8 T 8 -153.1924313 -0.694591E-07 0.680E-04 0.03 15.7 T 9 -153.1924314 -0.183018E-07 0.361E-04 0.03 29.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3713987 Eh change -0.7601793E-04 Eh gradient norm : 0.0053052 Eh/α predicted -0.5449666E-04 ( -28.31%) displ. norm : 0.3847358 α lambda -0.1545725E-03 maximum displ.: 0.2039877 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -153.1929817 -0.153193E+03 0.628E-02 0.03 0.0 T 2 -153.1908783 0.210337E-02 0.129E-01 0.07 1.0 T 3 -153.1909539 -0.755285E-04 0.123E-01 0.02 1.0 T 4 -153.1929615 -0.200763E-02 0.482E-02 0.04 1.0 T 5 -153.1930186 -0.571365E-04 0.133E-02 0.04 1.0 T 6 -153.1930204 -0.174069E-05 0.448E-03 0.04 2.4 T 7 -153.1930217 -0.138128E-05 0.176E-03 0.03 6.0 T 8 -153.1930220 -0.224483E-06 0.596E-04 0.03 17.9 T 9 -153.1930220 -0.650829E-09 0.373E-04 0.03 28.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3715136 Eh change -0.1149282E-03 Eh gradient norm : 0.0048633 Eh/α predicted -0.8872766E-04 ( -22.80%) displ. norm : 0.4489543 α lambda -0.1318049E-03 maximum displ.: 0.2401988 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -153.1934063 -0.153193E+03 0.708E-02 0.03 0.0 T 2 -153.1906567 0.274956E-02 0.148E-01 0.07 1.0 T 3 -153.1909897 -0.332962E-03 0.135E-01 0.02 1.0 T 4 -153.1933629 -0.237326E-02 0.554E-02 0.04 1.0 T 5 -153.1934578 -0.948438E-04 0.155E-02 0.03 1.0 T 6 -153.1934583 -0.527787E-06 0.503E-03 0.03 2.1 T 7 -153.1934596 -0.134700E-05 0.223E-03 0.03 4.8 T 8 -153.1934601 -0.424185E-06 0.664E-04 0.03 16.0 T 9 -153.1934601 0.412570E-08 0.510E-04 0.03 20.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.3716165 Eh change -0.1028632E-03 Eh gradient norm : 0.0043385 Eh/α predicted -0.7918767E-04 ( -23.02%) displ. norm : 0.4311811 α lambda -0.1325907E-03 maximum displ.: 0.2252517 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -153.1952469 -0.153195E+03 0.688E-02 0.03 0.0 T 2 -153.1943882 0.858693E-03 0.100E-01 0.05 1.0 T 3 -153.1912408 0.314746E-02 0.168E-01 0.03 1.0 T 4 -153.1950534 -0.381266E-02 0.570E-02 0.04 1.0 T 5 -153.1952644 -0.210959E-03 0.221E-02 0.03 1.0 T 6 -153.1952660 -0.159181E-05 0.412E-03 0.03 2.6 T 7 -153.1952673 -0.128596E-05 0.182E-03 0.03 5.9 T 8 -153.1952673 -0.615101E-07 0.869E-04 0.03 12.3 T 9 -153.1952673 -0.100538E-07 0.515E-04 0.03 20.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3717106 Eh change -0.9414485E-04 Eh gradient norm : 0.0042210 Eh/α predicted -0.7862122E-04 ( -16.49%) displ. norm : 0.6903822 α lambda -0.1395166E-03 maximum displ.: 0.3776282 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -153.1893780 -0.153189E+03 0.119E-01 0.02 0.0 T 2 -153.1740387 0.153394E-01 0.343E-01 0.19 1.0 T 3 -153.1901283 -0.160896E-01 0.579E-02 0.03 1.0 T 4 -153.1900281 0.100176E-03 0.865E-02 0.03 1.0 T 5 -153.1898306 0.197499E-03 0.476E-02 0.02 1.0 T 6 -153.1901402 -0.309635E-03 0.720E-03 0.03 1.5 T 7 -153.1901424 -0.219327E-05 0.451E-03 0.03 2.4 T 8 -153.1901443 -0.182606E-05 0.215E-03 0.03 5.0 T 9 -153.1901447 -0.437778E-06 0.898E-04 0.03 11.9 T 10 -153.1901447 -0.153090E-07 0.600E-04 0.03 17.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.3717531 Eh change -0.4249314E-04 Eh gradient norm : 0.0072267 Eh/α predicted -0.1030117E-03 ( 142.42%) displ. norm : 0.1626280 α lambda -0.2110227E-03 maximum displ.: 0.0612964 α in ANC's #13, #1, #29, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -153.1975400 -0.153198E+03 0.888E-02 0.05 0.0 T 2 -153.1652950 0.322449E-01 0.484E-01 0.13 1.0 T 3 -153.1980810 -0.327860E-01 0.553E-02 0.04 1.0 T 4 -153.1980745 0.649941E-05 0.415E-02 0.03 1.0 T 5 -153.1982481 -0.173651E-03 0.182E-02 0.03 1.0 T 6 -153.1982495 -0.140287E-05 0.818E-03 0.04 1.3 T 7 -153.1982532 -0.364189E-05 0.282E-03 0.04 3.8 T 8 -153.1982534 -0.173675E-06 0.165E-03 0.03 6.5 T 9 -153.1982535 -0.135501E-06 0.110E-03 0.03 9.7 T 10 -153.1982536 -0.105358E-06 0.343E-04 0.03 31.1 T 11 -153.1982536 0.343701E-08 0.228E-04 0.03 46.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.038 sec * total energy : -151.3717823 Eh change -0.2916590E-04 Eh gradient norm : 0.0075336 Eh/α predicted -0.1083032E-03 ( 271.34%) displ. norm : 0.1473750 α lambda -0.2038716E-03 maximum displ.: 0.0710283 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -153.1968137 -0.153197E+03 0.580E-02 0.03 0.0 T 2 -153.1856298 0.111839E-01 0.284E-01 0.14 1.0 T 3 -153.1971171 -0.114873E-01 0.304E-02 0.04 1.0 T 4 -153.1971522 -0.351125E-04 0.201E-02 0.04 1.0 T 5 -153.1971518 0.375462E-06 0.166E-02 0.03 1.0 T 6 -153.1971758 -0.239754E-04 0.853E-03 0.03 1.3 T 7 -153.1971836 -0.779349E-05 0.275E-03 0.03 3.9 T 8 -153.1971835 0.848295E-07 0.193E-03 0.03 5.5 T 9 -153.1971839 -0.425395E-06 0.440E-04 0.03 24.2 T 10 -153.1971839 0.165862E-07 0.428E-04 0.03 24.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3718443 Eh change -0.6204194E-04 Eh gradient norm : 0.0066356 Eh/α predicted -0.1041530E-03 ( 67.88%) displ. norm : 0.1795114 α lambda -0.1108222E-03 maximum displ.: 0.0969327 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -153.1946749 -0.153195E+03 0.350E-02 0.03 0.0 T 2 -153.1915616 0.311330E-02 0.147E-01 0.07 1.0 T 3 -153.1946519 -0.309030E-02 0.295E-02 0.03 1.0 T 4 -153.1947295 -0.776889E-04 0.203E-02 0.03 1.0 T 5 -153.1947333 -0.374677E-05 0.806E-03 0.03 1.3 T 6 -153.1947362 -0.290125E-05 0.367E-03 0.03 2.9 T 7 -153.1947363 -0.137313E-06 0.156E-03 0.03 6.9 T 8 -153.1947364 -0.386958E-07 0.472E-04 0.03 22.6 T 9 -153.1947364 -0.128961E-07 0.270E-04 0.03 39.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3718914 Eh change -0.4705381E-04 Eh gradient norm : 0.0046945 Eh/α predicted -0.5719795E-04 ( 21.56%) displ. norm : 0.2466561 α lambda -0.6156005E-04 maximum displ.: 0.1333243 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -153.1937999 -0.153194E+03 0.409E-02 0.03 0.0 T 2 -153.1919596 0.184029E-02 0.116E-01 0.06 1.0 T 3 -153.1936862 -0.172653E-02 0.390E-02 0.03 1.0 T 4 -153.1938102 -0.124049E-03 0.316E-02 0.04 1.0 T 5 -153.1938307 -0.204457E-04 0.108E-02 0.03 1.0 T 6 -153.1938330 -0.239358E-05 0.299E-03 0.03 3.6 T 7 -153.1938331 -0.553222E-07 0.110E-03 0.03 9.7 T 8 -153.1938332 -0.500380E-07 0.718E-04 0.03 14.9 T 9 -153.1938332 -0.244764E-07 0.260E-04 0.03 41.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3719258 Eh change -0.3439420E-04 Eh gradient norm : 0.0035602 Eh/α predicted -0.3265739E-04 ( -5.05%) displ. norm : 0.1763334 α lambda -0.5855853E-04 maximum displ.: 0.0901378 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -153.1958004 -0.153196E+03 0.311E-02 0.04 0.0 T 2 -153.1953574 0.442962E-03 0.620E-02 0.03 1.0 T 3 -153.1952266 0.130851E-03 0.641E-02 0.05 1.0 T 4 -153.1957751 -0.548561E-03 0.220E-02 0.03 1.0 T 5 -153.1958086 -0.334699E-04 0.855E-03 0.03 1.2 T 6 -153.1958094 -0.829461E-06 0.254E-03 0.03 4.2 T 7 -153.1958095 -0.443396E-07 0.698E-04 0.03 15.3 T 8 -153.1958095 -0.128400E-07 0.528E-04 0.03 20.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.3719697 Eh change -0.4393085E-04 Eh gradient norm : 0.0023023 Eh/α predicted -0.3019210E-04 ( -31.27%) displ. norm : 0.4749289 α lambda -0.8428871E-04 maximum displ.: 0.2496676 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -153.1953095 -0.153195E+03 0.791E-02 0.03 0.0 T 2 -153.1882255 0.708393E-02 0.229E-01 0.10 1.0 T 3 -153.1948168 -0.659129E-02 0.796E-02 0.03 1.0 T 4 -153.1953076 -0.490814E-03 0.598E-02 0.04 1.0 T 5 -153.1954759 -0.168275E-03 0.201E-02 0.03 1.0 T 6 -153.1954795 -0.360177E-05 0.517E-03 0.03 2.1 T 7 -153.1954801 -0.609118E-06 0.185E-03 0.03 5.8 T 8 -153.1954802 -0.133475E-06 0.970E-04 0.03 11.0 T 9 -153.1954803 -0.350592E-07 0.557E-04 0.03 19.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3720321 Eh change -0.6244108E-04 Eh gradient norm : 0.0024687 Eh/α predicted -0.5165462E-04 ( -17.27%) displ. norm : 0.4154684 α lambda -0.6500485E-04 maximum displ.: 0.2170386 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -153.1955700 -0.153196E+03 0.666E-02 0.03 0.0 T 2 -153.1926842 0.288581E-02 0.150E-01 0.07 1.0 T 3 -153.1940454 -0.136123E-02 0.110E-01 0.03 1.0 T 4 -153.1955054 -0.145998E-02 0.500E-02 0.04 1.0 T 5 -153.1956231 -0.117638E-03 0.187E-02 0.04 1.0 T 6 -153.1956274 -0.433958E-05 0.577E-03 0.04 1.8 T 7 -153.1956294 -0.199327E-05 0.197E-03 0.04 5.4 T 8 -153.1956296 -0.239886E-06 0.990E-04 0.03 10.8 T 9 -153.1956297 -0.477852E-07 0.515E-04 0.03 20.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3720791 Eh change -0.4702171E-04 Eh gradient norm : 0.0030393 Eh/α predicted -0.3811608E-04 ( -18.94%) displ. norm : 0.4277352 α lambda -0.6247000E-04 maximum displ.: 0.2269939 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -153.1951725 -0.153195E+03 0.691E-02 0.03 0.0 T 2 -153.1932163 0.195621E-02 0.129E-01 0.06 1.0 T 3 -153.1926436 0.572697E-03 0.136E-01 0.03 1.0 T 4 -153.1950242 -0.238065E-02 0.555E-02 0.04 1.0 T 5 -153.1952106 -0.186383E-03 0.197E-02 0.04 1.0 T 6 -153.1952125 -0.193917E-05 0.482E-03 0.04 2.2 T 7 -153.1952130 -0.459477E-06 0.206E-03 0.04 5.2 T 8 -153.1952134 -0.374467E-06 0.991E-04 0.04 10.8 T 9 -153.1952134 -0.269760E-07 0.469E-04 0.04 22.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3721168 Eh change -0.3769486E-04 Eh gradient norm : 0.0036904 Eh/α predicted -0.3695015E-04 ( -1.98%) displ. norm : 0.2593185 α lambda -0.6341394E-04 maximum displ.: 0.1346298 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.9265761 α energy gain -0.2130242E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9880704787124810E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010107 0.010153 0.010280 0.010371 0.010374 0.010643 0.010711 0.010987 0.011244 0.011436 0.011773 Highest eigenvalues 2.097838 2.127010 2.134899 2.170251 2.173486 2.175712 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -153.1973035 -0.153197E+03 0.444E-02 0.04 0.0 T 2 -153.1965907 0.712767E-03 0.795E-02 0.03 1.0 T 3 -153.1959460 0.644671E-03 0.989E-02 0.06 1.0 T 4 -153.1972939 -0.134782E-02 0.275E-02 0.03 1.0 T 5 -153.1973147 -0.208494E-04 0.108E-02 0.04 1.0 T 6 -153.1973152 -0.510652E-06 0.297E-03 0.04 3.6 T 7 -153.1973157 -0.503150E-06 0.151E-03 0.04 7.1 T 8 -153.1973158 -0.901979E-07 0.579E-04 0.04 18.4 T 9 -153.1973158 0.496254E-08 0.377E-04 0.04 28.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3721538 Eh change -0.3695064E-04 Eh gradient norm : 0.0027634 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0343528 α lambda -0.3117128E-04 maximum displ.: 0.0119506 α in ANC's #24, #2, #13, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -153.1969298 -0.153197E+03 0.115E-02 0.04 0.0 T 2 -153.1966396 0.290137E-03 0.447E-02 0.03 1.0 T 3 -153.1969019 -0.262311E-03 0.163E-02 0.04 1.0 T 4 -153.1969317 -0.297651E-04 0.769E-03 0.04 1.4 T 5 -153.1969341 -0.241077E-05 0.236E-03 0.04 4.5 T 6 -153.1969343 -0.214226E-06 0.108E-03 0.04 9.9 T 7 -153.1969343 -0.274458E-07 0.287E-04 0.04 37.1 T 8 -153.1969343 -0.188913E-08 0.192E-04 0.04 55.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3721794 Eh change -0.2557623E-04 Eh gradient norm : 0.0013881 Eh/α predicted -0.1566651E-04 ( -38.75%) displ. norm : 0.1570079 α lambda -0.5816941E-04 maximum displ.: 0.0563516 α in ANC's #24, #2, #13, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -153.1956625 -0.153196E+03 0.515E-02 0.04 0.0 T 2 -153.1866110 0.905149E-02 0.249E-01 0.05 1.0 T 3 -153.1953928 -0.878183E-02 0.602E-02 0.05 1.0 T 4 -153.1957502 -0.357439E-03 0.305E-02 0.04 1.0 T 5 -153.1957894 -0.391227E-04 0.123E-02 0.04 1.0 T 6 -153.1957940 -0.463124E-05 0.438E-03 0.03 2.4 T 7 -153.1957944 -0.351517E-06 0.141E-03 0.03 7.6 T 8 -153.1957944 -0.604833E-07 0.846E-04 0.03 12.6 T 9 -153.1957944 -0.196619E-07 0.399E-04 0.03 26.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3722165 Eh change -0.3710212E-04 Eh gradient norm : 0.0031428 Eh/α predicted -0.2940373E-04 ( -20.75%) displ. norm : 0.0365400 α lambda -0.2105320E-04 maximum displ.: 0.0141300 α in ANC's #2, #24, #5, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -153.1961308 -0.153196E+03 0.144E-02 0.03 0.0 T 2 -153.1960105 0.120372E-03 0.323E-02 0.04 1.0 T 3 -153.1959013 0.109122E-03 0.403E-02 0.03 1.0 T 4 -153.1961331 -0.231747E-03 0.525E-03 0.03 2.0 T 5 -153.1961330 0.119152E-06 0.414E-03 0.03 2.6 T 6 -153.1961338 -0.832188E-06 0.114E-03 0.03 9.4 T 7 -153.1961338 -0.570242E-07 0.739E-04 0.03 14.4 T 8 -153.1961339 -0.632900E-08 0.226E-04 0.03 47.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3722313 Eh change -0.1486335E-04 Eh gradient norm : 0.0023408 Eh/α predicted -0.1054223E-04 ( -29.07%) displ. norm : 0.1020375 α lambda -0.4644998E-04 maximum displ.: 0.0432009 α in ANC's #2, #24, #5, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -153.1971194 -0.153197E+03 0.281E-02 0.04 0.0 T 2 -153.1955141 0.160532E-02 0.107E-01 0.02 1.0 T 3 -153.1969026 -0.138850E-02 0.448E-02 0.04 1.0 T 4 -153.1971417 -0.239114E-03 0.128E-02 0.03 1.0 T 5 -153.1971416 0.134267E-06 0.100E-02 0.03 1.1 T 6 -153.1971431 -0.151045E-05 0.237E-03 0.03 4.5 T 7 -153.1971432 -0.110093E-06 0.857E-04 0.03 12.4 T 8 -153.1971432 -0.124915E-07 0.471E-04 0.03 22.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -151.3722568 Eh change -0.2545298E-04 Eh gradient norm : 0.0015580 Eh/α predicted -0.2347220E-04 ( -7.78%) displ. norm : 0.1241442 α lambda -0.1890230E-04 maximum displ.: 0.0559879 α in ANC's #2, #5, #24, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -153.1968441 -0.153197E+03 0.326E-02 0.03 0.0 T 2 -153.1965867 0.257343E-03 0.529E-02 0.03 1.0 T 3 -153.1958527 0.734015E-03 0.839E-02 0.05 1.0 T 4 -153.1968464 -0.993701E-03 0.156E-02 0.03 1.0 T 5 -153.1968499 -0.349168E-05 0.143E-02 0.03 1.0 T 6 -153.1968525 -0.257284E-05 0.228E-03 0.03 4.7 T 7 -153.1968526 -0.698839E-07 0.986E-04 0.03 10.8 T 8 -153.1968526 -0.307338E-07 0.582E-04 0.03 18.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3722740 Eh change -0.1717534E-04 Eh gradient norm : 0.0019748 Eh/α predicted -0.9548314E-05 ( -44.41%) displ. norm : 0.1466476 α lambda -0.1927166E-04 maximum displ.: 0.0693602 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -153.1962211 -0.153196E+03 0.349E-02 0.03 0.0 T 2 -153.1941764 0.204466E-02 0.120E-01 0.02 1.0 T 3 -153.1958288 -0.165242E-02 0.588E-02 0.04 1.0 T 4 -153.1962406 -0.411797E-03 0.192E-02 0.03 1.0 T 5 -153.1962445 -0.386734E-05 0.144E-02 0.03 1.0 T 6 -153.1962493 -0.481742E-05 0.242E-03 0.03 4.4 T 7 -153.1962495 -0.176348E-06 0.931E-04 0.03 11.5 T 8 -153.1962495 -0.209278E-07 0.578E-04 0.03 18.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3722963 Eh change -0.2236806E-04 Eh gradient norm : 0.0013392 Eh/α predicted -0.9731549E-05 ( -56.49%) displ. norm : 0.2051151 α lambda -0.2647110E-04 maximum displ.: 0.1009145 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -153.1961525 -0.153196E+03 0.429E-02 0.03 0.0 T 2 -153.1954078 0.744680E-03 0.783E-02 0.02 1.0 T 3 -153.1948402 0.567639E-03 0.986E-02 0.05 1.0 T 4 -153.1961619 -0.132169E-02 0.257E-02 0.03 1.0 T 5 -153.1961522 0.966206E-05 0.202E-02 0.03 1.0 T 6 -153.1961643 -0.120429E-04 0.296E-03 0.03 3.6 T 7 -153.1961648 -0.509416E-06 0.121E-03 0.03 8.8 T 8 -153.1961648 -0.496035E-07 0.623E-04 0.03 17.1 T 9 -153.1961648 -0.351082E-08 0.271E-04 0.03 39.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.3723260 Eh change -0.2965404E-04 Eh gradient norm : 0.0013450 Eh/α predicted -0.1348385E-04 ( -54.53%) displ. norm : 0.2440862 α lambda -0.2488887E-04 maximum displ.: 0.1229589 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -153.1960032 -0.153196E+03 0.460E-02 0.03 0.0 T 2 -153.1959397 0.634760E-04 0.393E-02 0.03 1.0 T 3 -153.1945452 0.139448E-02 0.102E-01 0.06 1.0 T 4 -153.1957522 -0.120699E-02 0.507E-02 0.02 1.0 T 5 -153.1959929 -0.240645E-03 0.165E-02 0.03 1.0 T 6 -153.1960051 -0.122605E-04 0.403E-03 0.03 2.6 T 7 -153.1960066 -0.146883E-05 0.152E-03 0.03 7.0 T 8 -153.1960067 -0.104174E-06 0.673E-04 0.03 15.8 T 9 -153.1960067 -0.433602E-09 0.382E-04 0.03 27.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3723534 Eh change -0.2744205E-04 Eh gradient norm : 0.0017761 Eh/α predicted -0.1277478E-04 ( -53.45%) displ. norm : 0.2376021 α lambda -0.2502170E-04 maximum displ.: 0.1246004 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -153.1964116 -0.153196E+03 0.444E-02 0.03 0.0 T 2 -153.1958967 0.514873E-03 0.695E-02 0.04 1.0 T 3 -153.1949654 0.931327E-03 0.101E-01 0.02 1.0 T 4 -153.1962482 -0.128284E-02 0.429E-02 0.04 1.0 T 5 -153.1964185 -0.170255E-03 0.162E-02 0.03 1.0 T 6 -153.1964222 -0.371481E-05 0.343E-03 0.03 3.1 T 7 -153.1964231 -0.921223E-06 0.172E-03 0.03 6.2 T 8 -153.1964233 -0.220358E-06 0.540E-04 0.03 19.7 T 9 -153.1964233 0.100336E-07 0.392E-04 0.03 27.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3723791 Eh change -0.2566774E-04 Eh gradient norm : 0.0016193 Eh/α predicted -0.1282500E-04 ( -50.03%) displ. norm : 0.2206907 α lambda -0.2434723E-04 maximum displ.: 0.1202828 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -153.1972298 -0.153197E+03 0.387E-02 0.03 0.0 T 2 -153.1972196 0.102784E-04 0.304E-02 0.03 1.0 T 3 -153.1971098 0.109781E-03 0.383E-02 0.03 1.0 T 4 -153.1957436 0.136621E-02 0.102E-01 0.06 1.0 T 5 -153.1972337 -0.149013E-02 0.847E-03 0.03 1.3 T 6 -153.1972338 -0.132626E-06 0.280E-03 0.03 3.8 T 7 -153.1972343 -0.482258E-06 0.108E-03 0.03 9.9 T 8 -153.1972344 -0.781752E-07 0.448E-04 0.03 23.8 T 9 -153.1972344 -0.319312E-08 0.314E-04 0.03 34.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3724056 Eh change -0.2655473E-04 Eh gradient norm : 0.0013896 Eh/α predicted -0.1243736E-04 ( -53.16%) displ. norm : 0.2694538 α lambda -0.2852121E-04 maximum displ.: 0.1499309 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -153.1968393 -0.153197E+03 0.467E-02 0.03 0.0 T 2 -153.1967725 0.667702E-04 0.385E-02 0.03 1.0 T 3 -153.1950641 0.170841E-02 0.113E-01 0.06 1.0 T 4 -153.1964923 -0.142820E-02 0.592E-02 0.02 1.0 T 5 -153.1968406 -0.348252E-03 0.777E-03 0.03 1.4 T 6 -153.1968428 -0.221300E-05 0.373E-03 0.03 2.9 T 7 -153.1968434 -0.581081E-06 0.161E-03 0.03 6.6 T 8 -153.1968436 -0.244519E-06 0.532E-04 0.03 20.0 T 9 -153.1968436 0.222330E-07 0.542E-04 0.03 19.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3724389 Eh change -0.3329017E-04 Eh gradient norm : 0.0025494 Eh/α predicted -0.1472331E-04 ( -55.77%) displ. norm : 0.2229666 α lambda -0.4168199E-04 maximum displ.: 0.1260113 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -153.1975037 -0.153198E+03 0.400E-02 0.03 0.0 T 2 -153.1970407 0.462969E-03 0.654E-02 0.02 1.0 T 3 -153.1962322 0.808526E-03 0.957E-02 0.05 1.0 T 4 -153.1975001 -0.126798E-02 0.257E-02 0.03 1.0 T 5 -153.1975125 -0.123758E-04 0.137E-02 0.03 1.0 T 6 -153.1975139 -0.141525E-05 0.288E-03 0.03 3.7 T 7 -153.1975140 -0.378488E-07 0.135E-03 0.03 7.9 T 8 -153.1975141 -0.136707E-06 0.550E-04 0.03 19.4 T 9 -153.1975141 0.280735E-08 0.370E-04 0.03 28.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.038 sec * total energy : -151.3724720 Eh change -0.3310740E-04 Eh gradient norm : 0.0019621 Eh/α predicted -0.2187976E-04 ( -33.91%) displ. norm : 0.5101384 α lambda -0.4743394E-04 maximum displ.: 0.2890630 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -153.1954789 -0.153195E+03 0.894E-02 0.03 0.0 T 2 -153.1946397 0.839228E-03 0.994E-02 0.02 1.0 T 3 -153.1896844 0.495524E-02 0.206E-01 0.09 1.0 T 4 -153.1952989 -0.561449E-02 0.688E-02 0.03 1.0 T 5 -153.1954442 -0.145337E-03 0.314E-02 0.04 1.0 T 6 -153.1954825 -0.382856E-04 0.120E-02 0.03 1.0 T 7 -153.1954979 -0.153942E-04 0.448E-03 0.03 2.4 T 8 -153.1955002 -0.224349E-05 0.120E-03 0.03 8.9 T 9 -153.1955002 -0.568324E-07 0.983E-04 0.03 10.8 T 10 -153.1955002 -0.176632E-07 0.407E-04 0.03 26.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -151.3725108 Eh change -0.3876811E-04 Eh gradient norm : 0.0046276 Eh/α predicted -0.2646389E-04 ( -31.74%) displ. norm : 0.1242893 α lambda -0.3306681E-04 maximum displ.: 0.0702226 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -153.1964359 -0.153196E+03 0.251E-02 0.03 0.0 T 2 -153.1951209 0.131509E-02 0.965E-02 0.02 1.0 T 3 -153.1963076 -0.118671E-02 0.343E-02 0.04 1.0 T 4 -153.1964531 -0.145546E-03 0.131E-02 0.03 1.0 T 5 -153.1964532 -0.970020E-07 0.778E-03 0.03 1.4 T 6 -153.1964540 -0.754674E-06 0.192E-03 0.03 5.5 T 7 -153.1964540 -0.386579E-07 0.851E-04 0.03 12.5 T 8 -153.1964540 -0.119720E-07 0.312E-04 0.03 34.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.038 sec * total energy : -151.3725329 Eh change -0.2212606E-04 Eh gradient norm : 0.0017230 Eh/α predicted -0.1679016E-04 ( -24.12%) displ. norm : 0.2405350 α lambda -0.2636331E-04 maximum displ.: 0.1390421 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -153.1973918 -0.153197E+03 0.428E-02 0.04 0.0 T 2 -153.1953753 0.201648E-02 0.120E-01 0.02 1.0 T 3 -153.1969108 -0.153550E-02 0.630E-02 0.05 1.0 T 4 -153.1974064 -0.495580E-03 0.224E-02 0.03 1.0 T 5 -153.1974166 -0.102526E-04 0.657E-03 0.03 1.6 T 6 -153.1974190 -0.237974E-05 0.272E-03 0.03 3.9 T 7 -153.1974192 -0.170411E-06 0.843E-04 0.03 12.7 T 8 -153.1974192 -0.286520E-07 0.517E-04 0.03 20.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3725610 Eh change -0.2803911E-04 Eh gradient norm : 0.0018068 Eh/α predicted -0.1352330E-04 ( -51.77%) displ. norm : 0.3548735 α lambda -0.2793489E-04 maximum displ.: 0.2051830 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -153.1960201 -0.153196E+03 0.598E-02 0.03 0.0 T 2 -153.1953909 0.629147E-03 0.778E-02 0.05 1.0 T 3 -153.1928868 0.250413E-02 0.147E-01 0.02 1.0 T 4 -153.1958469 -0.296008E-02 0.497E-02 0.04 1.0 T 5 -153.1960242 -0.177329E-03 0.146E-02 0.03 1.0 T 6 -153.1960308 -0.657697E-05 0.448E-03 0.03 2.4 T 7 -153.1960325 -0.172297E-05 0.204E-03 0.03 5.2 T 8 -153.1960328 -0.265457E-06 0.799E-04 0.03 13.3 T 9 -153.1960328 -0.122653E-07 0.450E-04 0.03 23.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3725863 Eh change -0.2529079E-04 Eh gradient norm : 0.0020547 Eh/α predicted -0.1475367E-04 ( -41.66%) displ. norm : 0.0913896 α lambda -0.2181688E-04 maximum displ.: 0.0467832 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -153.1971051 -0.153197E+03 0.197E-02 0.03 0.0 T 2 -153.1968996 0.205425E-03 0.419E-02 0.04 1.0 T 3 -153.1966952 0.204498E-03 0.544E-02 0.02 1.0 T 4 -153.1971080 -0.412811E-03 0.917E-03 0.03 1.2 T 5 -153.1971084 -0.470351E-06 0.762E-03 0.03 1.4 T 6 -153.1971089 -0.449403E-06 0.157E-03 0.03 6.8 T 7 -153.1971089 -0.136411E-07 0.613E-04 0.03 17.4 T 8 -153.1971089 -0.585433E-08 0.292E-04 0.03 36.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726007 Eh change -0.1443680E-04 Eh gradient norm : 0.0016344 Eh/α predicted -0.1100120E-04 ( -23.80%) displ. norm : 0.1971031 α lambda -0.1366159E-04 maximum displ.: 0.1118565 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -153.1973378 -0.153197E+03 0.382E-02 0.03 0.0 T 2 -153.1952989 0.203889E-02 0.122E-01 0.06 1.0 T 3 -153.1969198 -0.162085E-02 0.595E-02 0.02 1.0 T 4 -153.1973648 -0.445047E-03 0.188E-02 0.03 1.0 T 5 -153.1973709 -0.609955E-05 0.812E-03 0.03 1.3 T 6 -153.1973719 -0.934087E-06 0.167E-03 0.03 6.4 T 7 -153.1973719 -0.621448E-07 0.111E-03 0.03 9.6 T 8 -153.1973719 -0.842888E-08 0.382E-04 0.03 27.9 T 9 -153.1973719 -0.230861E-08 0.274E-04 0.03 39.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726146 Eh change -0.1389641E-04 Eh gradient norm : 0.0014258 Eh/α predicted -0.6951480E-05 ( -49.98%) displ. norm : 0.1426245 α lambda -0.1041696E-04 maximum displ.: 0.0801943 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -153.1974705 -0.153197E+03 0.268E-02 0.03 0.0 T 2 -153.1963628 0.110768E-02 0.895E-02 0.05 1.0 T 3 -153.1973268 -0.963946E-03 0.362E-02 0.02 1.0 T 4 -153.1974797 -0.152885E-03 0.153E-02 0.03 1.0 T 5 -153.1974893 -0.960766E-05 0.558E-03 0.03 1.9 T 6 -153.1974902 -0.897675E-06 0.138E-03 0.03 7.7 T 7 -153.1974902 -0.204254E-07 0.973E-04 0.03 11.0 T 8 -153.1974902 -0.327854E-07 0.358E-04 0.03 29.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726257 Eh change -0.1113941E-04 Eh gradient norm : 0.0008484 Eh/α predicted -0.5258743E-05 ( -52.79%) displ. norm : 0.1238443 α lambda -0.7467454E-05 maximum displ.: 0.0703091 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -153.1973785 -0.153197E+03 0.222E-02 0.03 0.0 T 2 -153.1972792 0.993381E-04 0.315E-02 0.04 1.0 T 3 -153.1969244 0.354742E-03 0.566E-02 0.02 1.0 T 4 -153.1973544 -0.429926E-03 0.189E-02 0.03 1.0 T 5 -153.1973828 -0.284736E-04 0.457E-03 0.03 2.3 T 6 -153.1973833 -0.489900E-06 0.166E-03 0.03 6.4 T 7 -153.1973834 -0.557196E-07 0.855E-04 0.03 12.5 T 8 -153.1973834 -0.291728E-07 0.340E-04 0.03 31.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726327 Eh change -0.6922281E-05 Eh gradient norm : 0.0010991 Eh/α predicted -0.3760767E-05 ( -45.67%) displ. norm : 0.0819785 α lambda -0.4642326E-05 maximum displ.: 0.0480137 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -153.1977833 -0.153198E+03 0.142E-02 0.03 0.0 T 2 -153.1977244 0.589671E-04 0.230E-02 0.03 1.0 T 3 -153.1976314 0.929811E-04 0.330E-02 0.04 1.0 T 4 -153.1977778 -0.146363E-03 0.109E-02 0.03 1.0 T 5 -153.1977853 -0.750783E-05 0.204E-03 0.03 5.2 T 6 -153.1977854 -0.151644E-06 0.917E-04 0.03 11.6 T 7 -153.1977854 -0.136426E-07 0.420E-04 0.03 25.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726370 Eh change -0.4351993E-05 Eh gradient norm : 0.0010223 Eh/α predicted -0.2331592E-05 ( -46.42%) displ. norm : 0.0680119 α lambda -0.3386850E-05 maximum displ.: 0.0405095 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -153.1977560 -0.153198E+03 0.120E-02 0.03 0.0 T 2 -153.1976133 0.142759E-03 0.324E-02 0.02 1.0 T 3 -153.1976984 -0.851169E-04 0.213E-02 0.04 1.0 T 4 -153.1977577 -0.592899E-04 0.728E-03 0.03 1.5 T 5 -153.1977580 -0.312427E-06 0.159E-03 0.03 6.7 T 6 -153.1977580 -0.279868E-07 0.512E-04 0.03 20.8 T 7 -153.1977580 -0.453903E-08 0.243E-04 0.03 43.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.3726409 Eh change -0.3864464E-05 Eh gradient norm : 0.0007249 Eh/α predicted -0.1699056E-05 ( -56.03%) displ. norm : 0.0735619 α lambda -0.3967885E-05 maximum displ.: 0.0425832 α in ANC's #1, #6, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 173 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0569454 Eh -35.7338 kcal/mol total RMSD : 4.0220503 a0 2.1284 Å total power (kW/mol): -0.8642209 (step) -5.4886 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 27.240 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.924 sec ( 3.391%) ANC generation ... 0 min, 0.053 sec ( 0.193%) coordinate transformation ... 0 min, 0.011 sec ( 0.041%) single point calculation ... 0 min, 26.043 sec ( 95.606%) optimization log ... 0 min, 0.076 sec ( 0.279%) hessian update ... 0 min, 0.012 sec ( 0.043%) rational function ... 0 min, 0.071 sec ( 0.260%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -1.25323440231494 1.12029815273865 5.81030250249250 Mo -2.24893304152588 2.85086194251607 5.79256269948612 N -3.78463821177011 2.23842938047869 6.84649238363863 C -3.56322673242418 2.02634504328880 8.25240458728475 C -2.10886839997435 1.61720813696228 8.47949909641326 N -1.20769905642927 2.56347395084188 7.79924768867368 C 0.10794417004979 1.95539564776538 7.56874750002731 C -0.05708859109389 0.82834295908969 6.54840487001050 C -1.05070861863494 3.78663066183977 8.61056895755290 C -1.20064070464942 4.96381281948247 7.66136865416175 N -2.31031369372783 4.60921555955984 6.81746177688654 H 0.82492075602280 0.78656035277005 5.88349544491171 H -0.12750052518518 -0.15676757748679 7.04776300571930 H 0.75710995912121 2.73141677795752 7.15420733214005 H 0.53181524622612 1.58404837516972 8.51212083488041 H -1.39858265450721 5.89083873925034 8.22019931552538 H -0.27548350515761 5.11093130533343 7.06677898883380 H -1.85739646563195 3.83696163133186 9.34528131365459 H -0.09105800765875 3.79017533643651 9.13712321375808 H -4.20685396529218 1.22445255845454 8.64744283956904 H -3.80324111912830 2.94867567639529 8.81863813928096 H -1.98848684067970 0.63117452058214 8.03096549047686 H -1.86842598482997 1.56231415457328 9.54967595232296 C -4.19292993286670 -5.06815882012133 1.71853178492518 C -3.22296441629975 -3.99454765960623 2.11426349898371 O -2.05417798451277 -4.22910003257344 2.35811326119887 C -3.77206257627195 -2.61665366462710 2.23983874917314 C -4.97588701696656 -2.21892109183697 1.64752216078089 C -5.43563001130326 -0.92802319555313 1.83816208901199 C -4.71797308477388 -0.05143002038584 2.62439818558973 F -5.23406016574803 1.18641244769720 2.80437192994703 C -3.49927779707725 -0.40468469455973 3.24054524477603 C -2.79587081900216 0.52781241179709 4.10603502577865 O -3.17765359556308 1.71075503162034 4.22135114561273 C -1.55128621575829 0.11345981033022 4.83500387716832 C -3.05202841627245 -1.71137166570187 3.00494905189387 C -8.22774573049272 6.69002437691571 0.89856544653572 C -7.48097584577200 5.80913184361049 1.86429434996460 O -7.65154923170416 4.60420591383397 1.89327702843329 C -6.52002854115026 6.47749909803119 2.78032146252543 C -6.46854760730268 7.86985157836350 2.94623225093586 C -5.53972138312185 8.42226404094293 3.81124823725055 C -4.67033628939199 7.60904303772324 4.50652575789067 F -3.76663760527732 8.21432977161566 5.31572596458614 C -4.68703001679813 6.20541093602546 4.38229213381270 C -3.79781537035314 5.28778095596522 5.07488936463811 O -3.81443378249320 4.07125516027664 4.79257130493242 C -2.83141919602667 5.74845622669075 6.11901942791529 C -5.64016675254925 5.67974497733446 3.49422279512789 C -8.68692693226152 -4.01401690219793 3.29446447249884 C -7.46396387191082 -3.38786231763058 3.90671797757421 O -6.41636559433349 -4.00413816765892 4.00609456495492 C -7.58256283819803 -1.98736487679743 4.37761318874449 C -8.75932453476990 -1.23363297178933 4.26267569666699 C -8.78387139915070 0.07072408597715 4.71665841238652 C -7.65300280565457 0.63597732295029 5.27705736674808 F -7.75957261413797 1.91536150712265 5.70924078684363 C -6.45164017154806 -0.07468887592736 5.40618243568851 C -5.18392802513938 0.44534505981542 5.95086325953265 O -4.18212702005102 -0.26599667390459 5.96882984699571 C -5.10579431968898 1.89368177959811 6.41853223914101 C -6.46415582252324 -1.39399528429696 4.94611644778668 H -3.71158602494115 -6.04020247515641 1.78833762316864 H -5.05205140249653 -5.02593166736124 2.38538364029356 H -4.53219904873855 -4.90887941246688 0.69781581124697 H -5.54495927106816 -2.89877517408653 1.03743042445540 H -6.35762156491127 -0.58825122584813 1.39197812392417 H -0.73118163826472 0.00665160745726 4.09361992351453 H -1.69688148267071 -0.87096157428178 5.31193606954654 H -2.12446509102814 -2.05072403245420 3.43797984321700 H -7.53518182808979 7.32251149055631 0.34956203181352 H -8.92166441026368 7.32409611420506 1.44647864534994 H -8.78956548778360 6.06864820137444 0.20559871458204 H -7.14445444399864 8.51876964254429 2.41688757575391 H -5.47646940042591 9.49023102730307 3.95062928884244 H -2.02497399931594 6.30091256471805 5.59275331667418 H -3.30581195349149 6.45895068649110 6.81719629283872 H -5.67598169476664 4.60730641258372 3.36278470889713 H -9.50364420504628 -4.01389003670721 4.01234848028538 H -8.46269619050492 -5.03751145501754 3.00429276013318 H -8.99414971735499 -3.44779865102337 2.41834590061749 H -9.64932850857192 -1.65213488114242 3.82487450526101 H -9.67629926077628 0.67244703146625 4.63942186193198 H -5.86013520050245 2.06458587366170 7.20483614599801 H -5.38089783309820 2.51471079674896 5.55485542420596 H -5.55264938706625 -1.96922480909266 5.03183828146747 N -1.11768891980732 3.56425617016974 4.62367623250797 H -0.66779031242269 4.01795421105239 3.83680656060239 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9966 N1-C8=1.4355 N1-C35=1.4331 Mo2-N1=1.9966 Mo2-N3=1.9607 Mo2-N6=2.2789 Mo2-N11=2.0362 Mo2-O34=2.1520 Mo2-O47=2.2226 Mo2-N87=1.7762 N3-Mo2=1.9607 N3-C4=1.4390 N3-C61=1.4309 C4-N3=1.4390 C4-C5=1.5278 C4-H20=1.1015 C4-H21=1.1086 C5-C4=1.5278 C5-N6=1.4732 C5-H22=1.0899 C5-H23=1.0982 N6-Mo2=2.2789 N6-C5=1.4732 N6-C7=1.4676 N6-C9=1.4761 C7-N6=1.4676 C7-C8=1.5292 C7-H14=1.0934 C7-H15=1.0989 C8-N1=1.4355 C8-C7=1.5292 C8-H12=1.1053 C8-H13=1.1067 C9-N6=1.4761 C9-C10=1.5196 C9-H18=1.0923 C9-H19=1.0946 C10-C9=1.5196 C10-N11=1.4385 C10-H16=1.1004 C10-H17=1.1095 N11-Mo2=2.0362 N11-C10=1.4385 N11-C48=1.4343 H12-C8=1.1053 H13-C8=1.1067 H14-C7=1.0934 H15-C7=1.0989 H16-C10=1.1004 H17-C10=1.1095 H18-C9=1.0923 H19-C9=1.0946 H20-C4=1.1015 H21-C4=1.1086 H22-C5=1.0899 H23-C5=1.0982 C24-C25=1.5000 C24-H63=1.0869 C24-H64=1.0884 C24-H65=1.0874 C25-C24=1.5000 C25-O26=1.2168 C25-C27=1.4886 O26-C25=1.2168 C27-C25=1.4886 C27-C28=1.3994 C27-C36=1.3869 C28-C27=1.3994 C28-C29=1.3835 C28-H66=1.0762 C29-C28=1.3835 C29-C30=1.3790 C29-H67=1.0792 C30-C29=1.3790 C30-F31=1.3531 C30-C32=1.4105 F31-C30=1.3531 C32-C30=1.4105 C32-C33=1.4538 C32-C36=1.4011 C33-C32=1.4538 C33-O34=1.2484 C33-C35=1.5007 O34-Mo2=2.1520 O34-C33=1.2484 C35-N1=1.4331 C35-C33=1.5007 C35-H68=1.1107 C35-H69=1.1035 C36-C27=1.3869 C36-C32=1.4011 C36-H70=1.0784 C37-C38=1.5054 C37-H71=1.0868 C37-H72=1.0880 C37-H73=1.0872 C38-C37=1.5054 C38-O39=1.2173 C38-C40=1.4864 O39-C38=1.2173 C40-C38=1.4864 C40-C41=1.4031 C40-C49=1.3857 C41-C40=1.4031 C41-C42=1.3842 C41-H74=1.0762 C42-C41=1.3842 C42-C43=1.3786 C42-H75=1.0789 C43-C42=1.3786 C43-F44=1.3557 C43-C45=1.4092 F44-C43=1.3557 C45-C43=1.4092 C45-C46=1.4534 C45-C49=1.4048 C46-C45=1.4534 C46-O47=1.2490 C46-C48=1.4954 O47-Mo2=2.2226 O47-C46=1.2490 C48-N11=1.4343 C48-C46=1.4954 C48-H76=1.1102 C48-H77=1.1033 C49-C40=1.3857 C49-C45=1.4048 C49-H78=1.0811 C50-C51=1.5042 C50-H79=1.0874 C50-H80=1.0872 C50-H81=1.0875 C51-C50=1.5042 C51-O52=1.2195 C51-C53=1.4823 O52-C51=1.2195 C53-C51=1.4823 C53-C54=1.4022 C53-C62=1.3878 C54-C53=1.4022 C54-C55=1.3813 C54-H82=1.0765 C55-C54=1.3813 C55-C56=1.3829 C55-H83=1.0791 C56-C55=1.3829 C56-F57=1.3546 C56-C58=1.4018 F57-C56=1.3546 C58-C56=1.4018 C58-C59=1.4745 C58-C62=1.3973 C59-C58=1.4745 C59-O60=1.2288 C59-C61=1.5240 O60-C59=1.2288 C61-N3=1.4309 C61-C59=1.5240 C61-H84=1.1030 C61-H85=1.0988 C62-C53=1.3878 C62-C58=1.3973 C62-H86=1.0812 H63-C24=1.0869 H64-C24=1.0884 H65-C24=1.0874 H66-C28=1.0762 H67-C29=1.0792 H68-C35=1.1107 H69-C35=1.1035 H70-C36=1.0784 H71-C37=1.0868 H72-C37=1.0880 H73-C37=1.0872 H74-C41=1.0762 H75-C42=1.0789 H76-C48=1.1102 H77-C48=1.1033 H78-C49=1.0811 H79-C50=1.0874 H80-C50=1.0872 H81-C50=1.0875 H82-C54=1.0765 H83-C55=1.0791 H84-C61=1.1030 H85-C61=1.0988 H86-C62=1.0812 N87-Mo2=1.7762 N87-H88=1.0136 H88-N87=1.0136 C H Rav=1.0923 sigma=0.0108 Rmin=1.0762 Rmax=1.1107 36 C C Rav=1.4401 sigma=0.0542 Rmin=1.3786 Rmax=1.5292 33 N H Rav=1.0136 sigma=0.0000 Rmin=1.0136 Rmax=1.0136 1 N C Rav=1.4476 sigma=0.0178 Rmin=1.4309 Rmax=1.4761 9 O C Rav=1.2299 sigma=0.0138 Rmin=1.2168 Rmax=1.2490 6 F C Rav=1.3545 sigma=0.0010 Rmin=1.3531 Rmax=1.3557 3 Mo N Rav=2.0097 sigma=0.1614 Rmin=1.7762 Rmax=2.2789 5 Mo O Rav=2.1873 sigma=0.0353 Rmin=2.1520 Rmax=2.2226 2 selected bond angles (degree) -------------------- C8-N1-Mo2=126.61 C35-N1-Mo2=119.95 C35-N1-C8=112.35 N3-Mo2-N1= 96.61 N6-Mo2-N1= 69.82 N6-Mo2-N3= 81.09 N11-Mo2-N1=139.38 N11-Mo2-N3= 88.60 N11-Mo2-N6= 71.30 O34-Mo2-N1= 76.26 O34-Mo2-N3= 83.62 O34-Mo2-N6=140.65 O34-Mo2-N11=144.29 O47-Mo2-N1=146.22 O47-Mo2-N3= 82.05 O47-Mo2-N6=141.93 O47-Mo2-N11= 74.40 O47-Mo2-O34= 70.03 N87-Mo2-N1= 92.08 N87-Mo2-N3=167.97 N87-Mo2-N6=109.82 N87-Mo2-N11= 90.21 N87-Mo2-O34= 90.41 N87-Mo2-O47= 86.10 C4-N3-Mo2=116.79 C61-N3-Mo2=129.62 C61-N3-C4=113.50 C5-C4-N3=109.34 H20-C4-N3=111.58 H20-C4-C5=107.94 H21-C4-N3=110.07 H21-C4-C5=110.67 H21-C4-H20=107.22 N6-C5-C4=109.98 H22-C5-C4=106.63 H22-C5-N6=108.88 H23-C5-C4=111.51 H23-C5-N6=110.37 H23-C5-H22=109.37 C5-N6-Mo2=102.01 C7-N6-Mo2=108.88 C7-N6-C5=110.78 C9-N6-Mo2=115.34 C9-N6-C5=110.09 C9-N6-C7=109.53 C8-C7-N6=108.27 H14-C7-N6=107.32 H14-C7-C8=109.52 H15-C7-N6=110.55 H15-C7-C8=111.43 H15-C7-H14=109.65 C7-C8-N1=106.44 H12-C8-N1=111.30 H12-C8-C7=110.07 H13-C8-N1=111.10 H13-C8-C7=111.21 H13-C8-H12=106.77 C10-C9-N6=106.74 H18-C9-N6=109.23 H18-C9-C10=108.16 H19-C9-N6=111.12 H19-C9-C10=112.61 H19-C9-H18=108.89 N11-C10-C9=104.57 H16-C10-C9=110.68 H16-C10-N11=111.52 H17-C10-C9=110.80 H17-C10-N11=111.19 H17-C10-H16=108.09 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=252.17 N3-Mo2-N1-C35= 85.07 N6-Mo2-N1-C8=330.13 N6-Mo2-N1-C35=163.03 N11-Mo2-N1-C8=347.76 N11-Mo2-N1-C35=180.65 O34-Mo2-N1-C8=170.42 O34-Mo2-N1-C35= 3.31 O47-Mo2-N1-C8=166.61 O47-Mo2-N1-C35=359.50 N87-Mo2-N1-C8= 80.51 N87-Mo2-N1-C35=273.40 C4-N3-Mo2-N1= 72.61 C4-N3-Mo2-N6= 4.31 C4-N3-Mo2-N11=293.01 C4-N3-Mo2-O34=147.92 C4-N3-Mo2-O47=218.57 C4-N3-Mo2-N87=208.60 C61-N3-Mo2-N1=256.33 C61-N3-Mo2-N6=188.02 C61-N3-Mo2-N11=116.73 C61-N3-Mo2-O34=331.64 C61-N3-Mo2-O47= 42.29 C61-N3-Mo2-N87= 32.32 C5-C4-N3-Mo2=330.26 C5-C4-N3-C61=147.13 H20-C4-N3-Mo2=210.93 H20-C4-N3-C61= 27.81 H21-C4-N3-Mo2= 92.02 H21-C4-N3-C61=268.90 N6-C5-C4-N3= 50.43 N6-C5-C4-H20=171.99 N6-C5-C4-H21=289.03 H22-C5-C4-N3=292.54 H22-C5-C4-H20= 54.09 H22-C5-C4-H21=171.13 H23-C5-C4-N3=173.22 H23-C5-C4-H20=294.77 H23-C5-C4-H21= 51.81 C5-N6-Mo2-N1=281.56 C5-N6-Mo2-N3= 22.03 C5-N6-Mo2-N11=113.57 C5-N6-Mo2-O34=313.65 C5-N6-Mo2-O47= 86.75 C5-N6-Mo2-N87=196.80 C7-N6-Mo2-N1= 38.69 C7-N6-Mo2-N3=139.16 C7-N6-Mo2-N11=230.71 C7-N6-Mo2-O34= 70.78 C7-N6-Mo2-O47=203.88 C7-N6-Mo2-N87=313.93 C9-N6-Mo2-N1=162.26 C9-N6-Mo2-N3=262.73 C9-N6-Mo2-N11=354.27 C9-N6-Mo2-O34=194.35 C9-N6-Mo2-O47=327.45 C9-N6-Mo2-N87= 77.50 Mo2-N6-C5-C4=316.85 Mo2-N6-C5-H22= 73.35 Mo2-N6-C5-H23=193.41 C7-N6-C5-C4=201.10 C7-N6-C5-H22=317.60 C7-N6-C5-H23= 77.65 C9-N6-C5-C4= 79.80 C9-N6-C5-H22=196.30 C9-N6-C5-H23=316.35 C8-C7-N6-Mo2=315.90 C8-C7-N6-C5= 67.31 C8-C7-N6-C9=188.94 H14-C7-N6-Mo2= 74.04 H14-C7-N6-C5=185.44 H14-C7-N6-C9=307.07 H15-C7-N6-Mo2=193.58 H15-C7-N6-C5=304.99 H15-C7-N6-C9= 66.62 C7-C8-N1-Mo2= 13.73 C7-C8-N1-C35=181.67 H12-C8-N1-Mo2=253.80 H12-C8-N1-C35= 61.73 H13-C8-N1-Mo2=134.95 H13-C8-N1-C35=302.88 N1-C8-C7-N6= 22.86 N1-C8-C7-H14=266.14 N1-C8-C7-H15=144.64 H12-C8-C7-N6=143.60 H12-C8-C7-H14= 26.88 H12-C8-C7-H15=265.38 H13-C8-C7-N6=261.72 H13-C8-C7-H14=145.00 H13-C8-C7-H15= 23.49 C10-C9-N6-Mo2=340.56 C10-C9-N6-C5=225.83 C10-C9-N6-C7=103.78 H18-C9-N6-Mo2= 97.28 H18-C9-N6-C5=342.54 H18-C9-N6-C7=220.50 H19-C9-N6-Mo2=217.43 H19-C9-N6-C5=102.69 H19-C9-N6-C7=340.65 N11-C10-C9-N6= 42.69 N11-C10-C9-H18=285.27 N11-C10-C9-H19=164.89 H16-C10-C9-N6=162.91 H16-C10-C9-H18= 45.48 H16-C10-C9-H19=285.11 H17-C10-C9-N6=282.80 H17-C10-C9-H18=165.37 H17-C10-C9-H19= 45.00 CMA Distance (Angstroems) --------------------------- R(CMA): 3.5225 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 247 : : # atomic orbitals 246 : : # shells 140 : : # electrons 269 : : 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 -153.1977580 -0.153198E+03 0.165E-04 0.03 0.0 T 2 -153.1977580 0.149859E-07 0.434E-04 0.03 24.6 T 3 -153.1977580 0.116281E-07 0.436E-04 0.03 24.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8349021 -22.7188 ... ... ... ... 129 2.0000 -0.3870211 -10.5314 130 2.0000 -0.3831967 -10.4273 131 2.0000 -0.3755377 -10.2189 132 2.0000 -0.3386928 -9.2163 133 2.0000 -0.3300595 -8.9814 134 1.9999 -0.3242678 -8.8238 135 0.6454 -0.3052115 -8.3052 (HOMO) 136 0.3546 -0.3040737 -8.2743 (LUMO) 137 0.0000 -0.2939363 -7.9984 138 -0.2859231 -7.7804 139 -0.2844337 -7.7398 140 -0.2803175 -7.6278 ... ... ... 246 1.5206722 41.3796 ------------------------------------------------------------- HL-Gap 0.0011377 Eh 0.0310 eV Fermi-level -0.3097533 Eh -8.4288 eV SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 2.444%) Dispersion ... 0 min, 0.002 sec ( 2.146%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.010 sec ( 11.580%) iterations ... 0 min, 0.033 sec ( 38.328%) molecular gradient ... 0 min, 0.038 sec ( 43.743%) printout ... 0 min, 0.001 sec ( 1.497%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.372640855346 Eh :: :: total w/o Gsasa/hb -151.333935872312 Eh :: :: gradient norm 0.000728549126 Eh/a0 :: :: HOMO-LUMO gap 0.030959735201 eV :: ::.................................................:: :: SCC energy -153.197758007006 Eh :: :: -> isotropic ES 0.310973333028 Eh :: :: -> anisotropic ES -0.002963420253 Eh :: :: -> anisotropic XC 0.048514293166 Eh :: :: -> dispersion -0.131514320758 Eh :: :: -> Gsolv -0.071604078712 Eh :: :: -> Gelec -0.032899095677 Eh :: :: -> Gsasa -0.043228862906 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.821335268969 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00073 estimated CPU time 45.40 min estimated wall time 3.79 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.63 14.40 17.71 21.24 28.31 31.56 eigval : 35.21 39.36 41.92 49.22 55.55 69.20 eigval : 71.30 80.16 85.70 88.71 95.08 98.67 eigval : 101.08 101.98 105.79 121.90 126.15 132.53 eigval : 133.50 151.27 154.54 157.23 161.06 167.93 eigval : 182.99 194.65 199.25 205.04 208.47 211.79 eigval : 212.88 220.65 226.39 232.36 242.14 256.31 eigval : 272.34 278.98 280.41 284.94 288.68 297.76 eigval : 305.61 314.76 322.12 323.82 327.03 328.31 eigval : 332.50 346.13 349.00 368.25 378.93 381.36 eigval : 386.72 393.45 407.59 417.56 426.30 431.72 eigval : 441.91 449.22 455.74 460.05 461.78 464.40 eigval : 471.84 486.26 496.44 499.40 508.33 518.03 eigval : 524.33 535.59 536.81 558.29 564.83 565.46 eigval : 566.69 584.21 603.88 605.01 612.23 629.48 eigval : 631.81 641.47 645.36 662.86 666.54 669.47 eigval : 681.40 693.52 699.19 714.44 781.33 791.77 eigval : 798.03 803.92 809.62 810.09 815.90 839.46 eigval : 866.15 867.46 871.10 871.44 878.37 886.20 eigval : 894.37 896.13 897.97 900.30 900.94 910.16 eigval : 913.94 929.91 955.06 974.90 977.95 985.05 eigval : 987.16 990.28 991.85 998.52 1003.80 1008.88 eigval : 1010.09 1031.65 1041.09 1049.50 1063.26 1081.37 eigval : 1086.99 1090.94 1095.58 1097.83 1103.18 1112.47 eigval : 1114.96 1116.47 1122.78 1132.42 1138.28 1150.70 eigval : 1160.44 1162.95 1176.81 1179.67 1185.31 1186.98 eigval : 1189.55 1191.13 1195.12 1199.85 1207.98 1212.57 eigval : 1215.84 1225.09 1228.21 1228.36 1231.74 1235.09 eigval : 1242.01 1246.84 1250.06 1251.55 1266.45 1280.07 eigval : 1300.52 1307.16 1322.83 1327.54 1331.02 1337.35 eigval : 1338.42 1338.44 1340.22 1343.79 1345.65 1353.08 eigval : 1356.50 1358.38 1369.31 1378.76 1388.83 1415.33 eigval : 1425.80 1431.08 1433.09 1437.78 1443.09 1443.65 eigval : 1444.30 1445.11 1447.44 1451.07 1452.20 1453.45 eigval : 1453.64 1454.49 1457.19 1471.56 1478.24 1490.56 eigval : 1504.76 1512.72 1517.42 1521.60 1544.63 1552.32 eigval : 1556.24 1604.98 1658.68 1673.59 1686.96 2711.92 eigval : 2718.77 2727.68 2739.07 2752.38 2806.50 2812.98 eigval : 2817.37 2821.24 2853.29 2863.00 2882.12 2891.08 eigval : 2896.20 2937.63 2958.76 2971.69 3005.24 3025.80 eigval : 3028.72 3029.86 3030.90 3034.05 3039.04 3051.95 eigval : 3053.10 3054.25 3085.33 3086.13 3099.81 3103.48 eigval : 3104.46 3110.26 3127.01 3128.60 3129.24 3389.75 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8349038 -22.7189 ... ... ... ... 123 2.0000 -0.4156635 -11.3108 124 2.0000 -0.4092575 -11.1365 125 2.0000 -0.4045788 -11.0091 126 2.0000 -0.4019872 -10.9386 127 2.0000 -0.4003149 -10.8931 128 2.0000 -0.3980232 -10.8308 129 2.0000 -0.3870210 -10.5314 130 2.0000 -0.3831965 -10.4273 131 2.0000 -0.3755376 -10.2189 132 2.0000 -0.3386932 -9.2163 133 2.0000 -0.3300594 -8.9814 134 1.9999 -0.3242675 -8.8238 135 0.6449 -0.3052098 -8.3052 (HOMO) 136 0.3552 -0.3040765 -8.2743 (LUMO) 137 0.0000 -0.2939350 -7.9984 138 -0.2859247 -7.7804 139 -0.2844325 -7.7398 140 -0.2803161 -7.6278 141 -0.2486292 -6.7655 142 -0.2287595 -6.2249 143 -0.2278303 -6.1996 144 -0.2227709 -6.0619 145 -0.2059739 -5.6048 146 -0.1986394 -5.4053 ... ... ... 246 1.5206716 41.3796 ------------------------------------------------------------- HL-Gap 0.0011332 Eh 0.0308 eV Fermi-level -0.3097533 Eh -8.4288 eV # Z covCN q C6AA α(0) 1 7 N 2.686 -0.290 27.477 7.785 2 42 Mo 6.487 0.860 342.361 38.056 3 7 N 2.677 -0.342 28.790 7.969 4 6 C 3.889 0.034 19.958 6.351 5 6 C 3.861 -0.023 20.946 6.509 6 7 N 3.507 -0.066 22.515 7.047 7 6 C 3.805 -0.023 20.974 6.520 8 6 C 3.794 0.013 20.365 6.426 9 6 C 3.786 -0.024 21.026 6.531 10 6 C 3.828 0.010 20.389 6.425 11 7 N 2.686 -0.304 27.815 7.833 12 1 H 0.922 0.049 2.334 2.389 13 1 H 0.922 0.040 2.452 2.449 14 1 H 0.924 0.092 1.863 2.134 15 1 H 0.923 0.079 1.987 2.204 16 1 H 0.923 0.058 2.223 2.332 17 1 H 0.922 0.044 2.403 2.424 18 1 H 0.924 0.087 1.905 2.159 19 1 H 0.924 0.082 1.963 2.191 20 1 H 0.923 0.026 2.647 2.544 21 1 H 0.922 0.029 2.607 2.525 22 1 H 0.925 0.095 1.834 2.118 23 1 H 0.923 0.065 2.140 2.288 24 6 C 3.754 -0.147 23.395 6.897 25 6 C 2.820 0.242 22.961 7.851 26 8 O 0.857 -0.407 21.823 6.263 27 6 C 2.966 -0.011 28.297 8.725 28 6 C 2.922 -0.031 28.770 8.796 29 6 C 2.913 -0.049 29.222 8.864 30 6 C 2.788 0.169 24.355 8.084 31 9 F 0.787 -0.232 11.576 4.019 32 6 C 2.960 -0.025 28.620 8.775 33 6 C 2.959 0.214 23.482 7.948 34 8 O 1.603 -0.297 18.981 5.880 35 6 C 3.839 0.009 20.401 6.426 36 6 C 2.933 -0.023 28.574 8.767 37 6 C 3.754 -0.144 23.346 6.890 38 6 C 2.819 0.237 23.040 7.865 39 8 O 0.857 -0.413 21.935 6.279 40 6 C 2.964 -0.017 28.429 8.746 41 6 C 2.922 -0.035 28.883 8.813 42 6 C 2.913 -0.045 29.120 8.849 43 6 C 2.784 0.161 24.514 8.110 44 9 F 0.786 -0.236 11.617 4.026 45 6 C 2.960 -0.030 28.756 8.796 46 6 C 2.920 0.199 23.779 7.997 47 8 O 1.562 -0.308 19.208 5.913 48 6 C 3.847 0.007 20.433 6.430 49 6 C 2.936 -0.010 28.258 8.718 50 6 C 3.754 -0.145 23.364 6.893 51 6 C 2.819 0.236 23.068 7.870 52 8 O 0.857 -0.419 22.055 6.296 53 6 C 2.965 -0.021 28.536 8.762 54 6 C 2.922 -0.032 28.806 8.801 55 6 C 2.914 -0.045 29.107 8.847 56 6 C 2.785 0.164 24.442 8.098 57 9 F 0.787 -0.241 11.664 4.034 58 6 C 2.960 -0.038 28.934 8.823 59 6 C 2.821 0.210 23.548 7.951 60 8 O 0.858 -0.419 22.067 6.298 61 6 C 3.789 0.028 20.117 6.388 62 6 C 2.940 -0.011 28.285 8.723 63 1 H 0.925 0.071 2.072 2.251 64 1 H 0.925 0.095 1.828 2.115 65 1 H 0.925 0.084 1.938 2.177 66 1 H 0.926 0.076 2.024 2.225 67 1 H 0.926 0.069 2.094 2.263 68 1 H 0.922 0.052 2.290 2.367 69 1 H 0.923 0.062 2.174 2.306 70 1 H 0.926 0.072 2.068 2.249 71 1 H 0.925 0.080 1.975 2.198 72 1 H 0.925 0.086 1.919 2.166 73 1 H 0.925 0.071 2.080 2.255 74 1 H 0.926 0.079 1.990 2.206 75 1 H 0.926 0.079 1.986 2.204 76 1 H 0.922 0.069 2.094 2.263 77 1 H 0.923 0.068 2.103 2.268 78 1 H 0.926 0.074 2.045 2.236 79 1 H 0.925 0.082 1.954 2.186 80 1 H 0.925 0.073 2.049 2.239 81 1 H 0.925 0.085 1.932 2.174 82 1 H 0.926 0.080 1.978 2.199 83 1 H 0.926 0.074 2.042 2.235 84 1 H 0.923 0.027 2.628 2.535 85 1 H 0.923 0.069 2.096 2.264 86 1 H 0.925 0.071 2.078 2.254 87 7 N 1.717 -0.531 35.250 8.781 88 1 H 0.860 0.148 1.415 1.863 Mol. C6AA /au·bohr⁶ : 98793.915423 Mol. C8AA /au·bohr⁸ : 2663137.514394 Mol. α(0) /au : 492.199991 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 3.222 -- 35 C 1.020 8 C 1.016 2 Mo 0.929 2 42 Mo 6.926 -- 87 N 1.925 1 N 0.929 11 N 0.903 3 N 0.806 6 N 0.544 34 O 0.511 47 O 0.470 3 7 N 3.182 -- 61 C 1.035 4 C 1.021 2 Mo 0.806 87 N 0.138 4 6 C 3.993 -- 3 N 1.021 5 C 0.989 20 H 0.963 21 H 0.942 5 6 C 3.961 -- 4 C 0.989 23 H 0.964 6 N 0.961 22 H 0.947 6 7 N 3.565 -- 7 C 0.969 5 C 0.961 9 C 0.960 2 Mo 0.544 7 6 C 3.963 -- 8 C 0.986 6 N 0.969 15 H 0.962 14 H 0.950 8 6 C 3.988 -- 1 N 1.016 7 C 0.986 13 H 0.955 12 H 0.950 9 6 C 3.959 -- 10 C 0.992 19 H 0.962 6 N 0.960 18 H 0.957 10 6 C 3.988 -- 11 N 1.013 9 C 0.992 16 H 0.959 17 H 0.933 11 7 N 3.175 -- 48 C 1.021 10 C 1.013 2 Mo 0.903 12 1 H 0.997 -- 8 C 0.950 13 1 H 0.998 -- 8 C 0.955 14 1 H 0.991 -- 7 C 0.950 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.959 17 1 H 0.996 -- 10 C 0.933 18 1 H 0.992 -- 9 C 0.957 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.963 21 1 H 0.998 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.995 -- 5 C 0.964 24 6 C 3.990 -- 25 C 1.018 63 H 0.982 65 H 0.950 64 H 0.949 25 6 C 3.909 -- 26 O 1.793 27 C 1.019 24 C 1.018 26 8 O 2.023 -- 25 C 1.793 27 6 C 3.981 -- 36 C 1.429 28 C 1.343 25 C 1.019 28 6 C 3.898 -- 29 C 1.434 27 C 1.343 66 H 0.963 29 6 C 3.983 -- 28 C 1.434 30 C 1.419 67 H 0.964 30 6 C 3.810 -- 29 C 1.419 32 C 1.277 31 F 0.951 31 9 F 1.081 -- 30 C 0.951 32 6 C 3.951 -- 36 C 1.342 30 C 1.277 33 C 1.102 33 6 C 3.785 -- 34 O 1.512 32 C 1.102 35 C 0.984 34 8 O 2.281 -- 33 C 1.512 2 Mo 0.511 35 6 C 3.990 -- 1 N 1.020 33 C 0.984 69 H 0.935 68 H 0.919 36 6 C 3.943 -- 27 C 1.429 32 C 1.342 70 H 0.960 37 6 C 3.992 -- 38 C 1.011 73 H 0.982 71 H 0.962 72 H 0.951 38 6 C 3.902 -- 39 O 1.788 40 C 1.027 37 C 1.011 39 8 O 2.016 -- 38 C 1.788 40 6 C 3.975 -- 49 C 1.433 41 C 1.332 38 C 1.027 41 6 C 3.866 -- 42 C 1.431 40 C 1.332 74 H 0.963 42 6 C 3.982 -- 41 C 1.431 43 C 1.425 75 H 0.963 43 6 C 3.790 -- 42 C 1.425 45 C 1.276 44 F 0.948 44 9 F 1.068 -- 43 C 0.948 45 6 C 3.940 -- 49 C 1.335 43 C 1.276 46 C 1.111 46 6 C 3.785 -- 47 O 1.521 45 C 1.111 48 C 0.996 47 8 O 2.262 -- 46 C 1.521 2 Mo 0.470 48 6 C 3.989 -- 11 N 1.021 46 C 0.996 77 H 0.934 76 H 0.905 49 6 C 3.953 -- 40 C 1.433 45 C 1.335 78 H 0.958 50 6 C 3.991 -- 51 C 1.014 80 H 0.982 79 H 0.956 81 H 0.955 51 6 C 3.900 -- 52 O 1.769 53 C 1.036 50 C 1.014 52 8 O 2.005 -- 51 C 1.769 53 6 C 3.973 -- 62 C 1.414 54 C 1.336 51 C 1.036 54 6 C 3.911 -- 55 C 1.451 53 C 1.336 82 H 0.962 55 6 C 3.985 -- 54 C 1.451 56 C 1.404 83 H 0.964 56 6 C 3.815 -- 55 C 1.404 58 C 1.308 57 F 0.946 57 9 F 1.070 -- 56 C 0.946 58 6 C 3.965 -- 62 C 1.373 56 C 1.308 59 C 1.055 59 6 C 3.842 -- 60 O 1.696 58 C 1.055 61 C 0.964 60 8 O 2.001 -- 59 C 1.696 61 6 C 3.991 -- 3 N 1.035 59 C 0.964 84 H 0.942 85 H 0.911 62 6 C 3.974 -- 53 C 1.414 58 C 1.373 86 H 0.960 63 1 H 0.994 -- 24 C 0.982 64 1 H 0.991 -- 24 C 0.949 65 1 H 0.992 -- 24 C 0.950 66 1 H 0.994 -- 28 C 0.963 67 1 H 0.994 -- 29 C 0.964 68 1 H 0.985 -- 35 C 0.919 69 1 H 0.989 -- 35 C 0.935 70 1 H 0.995 -- 36 C 0.960 71 1 H 0.993 -- 37 C 0.962 72 1 H 0.992 -- 37 C 0.951 73 1 H 0.995 -- 37 C 0.982 74 1 H 0.993 -- 41 C 0.963 75 1 H 0.993 -- 42 C 0.963 76 1 H 0.982 -- 48 C 0.905 77 1 H 0.988 -- 48 C 0.934 78 1 H 0.994 -- 49 C 0.958 79 1 H 0.992 -- 50 C 0.956 80 1 H 0.994 -- 50 C 0.982 81 1 H 0.992 -- 50 C 0.955 82 1 H 0.993 -- 54 C 0.962 83 1 H 0.994 -- 55 C 0.964 84 1 H 0.994 -- 61 C 0.942 85 1 H 0.989 -- 61 C 0.911 86 1 H 0.995 -- 62 C 0.960 87 7 N 3.192 -- 2 Mo 1.925 88 H 0.937 3 N 0.138 88 1 H 0.977 -- 87 N 0.937 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.127 1.814 1.809 full: -0.453 1.993 1.857 7.020 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -12.264 3.689 -19.939 32.225 39.988 32.202 q+dip: -2.698 -0.456 -27.757 20.902 38.520 30.454 full: -4.291 0.946 -31.635 16.099 36.336 35.926 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 788.6652437 center of mass at/Å : -4.2381050 1.8271374 4.7278260 moments of inertia/u·Å² : 0.7015308E+04 0.1118451E+05 0.1496872E+05 rotational constants/cm⁻¹ : 0.2402978E-02 0.1507230E-02 0.1126191E-02 * 77 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9966427 2 42 Mo 3 7 N 1.9606714 3 7 N 4 6 C 1.4389553 4 6 C 5 6 C 1.5277839 5 6 C 6 7 N 1.4731828 6 7 N 7 6 C 1.4675855 1 7 N 8 6 C 1.4355480 7 6 C 8 6 C 1.5292427 6 7 N 9 6 C 1.4761439 9 6 C 10 6 C 1.5196115 2 42 Mo 11 7 N 2.0361714 (max) 10 6 C 11 7 N 1.4385036 8 6 C 12 1 H 1.1053466 8 6 C 13 1 H 1.1066885 7 6 C 14 1 H 1.0933750 7 6 C 15 1 H 1.0988717 10 6 C 16 1 H 1.1003863 10 6 C 17 1 H 1.1095480 9 6 C 18 1 H 1.0922825 9 6 C 19 1 H 1.0946239 4 6 C 20 1 H 1.1015185 4 6 C 21 1 H 1.1085673 5 6 C 22 1 H 1.0899251 5 6 C 23 1 H 1.0982280 25 6 C 26 8 O 1.2167742 27 6 C 28 6 C 1.3993655 28 6 C 29 6 C 1.3835190 29 6 C 30 6 C 1.3789904 30 6 C 32 6 C 1.4105476 33 6 C 34 8 O 1.2483627 1 7 N 35 6 C 1.4330967 27 6 C 36 6 C 1.3868593 32 6 C 36 6 C 1.4010599 38 6 C 39 8 O 1.2172847 40 6 C 41 6 C 1.4031473 41 6 C 42 6 C 1.3842437 42 6 C 43 6 C 1.3786116 43 6 C 45 6 C 1.4092183 46 6 C 47 8 O 1.2489656 11 7 N 48 6 C 1.4343090 46 6 C 48 6 C 1.4954435 40 6 C 49 6 C 1.3857214 45 6 C 49 6 C 1.4047996 51 6 C 52 8 O 1.2194811 53 6 C 54 6 C 1.4021736 54 6 C 55 6 C 1.3813220 55 6 C 56 6 C 1.3829036 56 6 C 58 6 C 1.4017818 59 6 C 60 8 O 1.2287943 3 7 N 61 6 C 1.4308930 53 6 C 62 6 C 1.3878465 58 6 C 62 6 C 1.3972785 24 6 C 63 1 H 1.0869379 24 6 C 64 1 H 1.0883770 24 6 C 65 1 H 1.0873522 28 6 C 66 1 H 1.0762235 29 6 C 67 1 H 1.0791635 35 6 C 68 1 H 1.1106889 35 6 C 69 1 H 1.1035162 36 6 C 70 1 H 1.0784478 37 6 C 71 1 H 1.0867795 37 6 C 72 1 H 1.0880162 37 6 C 73 1 H 1.0871766 41 6 C 74 1 H 1.0761741 (min) 42 6 C 75 1 H 1.0788798 48 6 C 76 1 H 1.1101883 48 6 C 77 1 H 1.1033141 49 6 C 78 1 H 1.0810566 50 6 C 79 1 H 1.0873752 50 6 C 80 1 H 1.0872076 50 6 C 81 1 H 1.0874617 54 6 C 82 1 H 1.0765319 55 6 C 83 1 H 1.0791032 61 6 C 84 1 H 1.1029562 61 6 C 85 1 H 1.0987706 62 6 C 86 1 H 1.0812407 2 42 Mo 87 7 N 1.7762153 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0922861 1.1106889 1.0761741 6 C 6 C 22 1.4159760 1.5292427 1.3786116 6 C 7 N 9 1.4475797 1.4761439 1.4308930 6 C 8 O 6 1.2299438 1.2489656 1.2167742 7 N 42 Mo 4 1.9424252 2.0361714 1.7762153 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.63 14.40 17.71 21.24 28.31 31.56 eigval : 35.21 39.36 41.92 49.22 55.55 69.20 eigval : 71.30 80.16 85.70 88.71 95.08 98.67 eigval : 101.08 101.98 105.79 121.90 126.15 132.53 eigval : 133.50 151.27 154.54 157.23 161.06 167.93 eigval : 182.99 194.65 199.25 205.04 208.47 211.79 eigval : 212.88 220.65 226.39 232.36 242.14 256.31 eigval : 272.34 278.98 280.41 284.94 288.68 297.76 eigval : 305.61 314.76 322.12 323.82 327.03 328.31 eigval : 332.50 346.13 349.00 368.25 378.93 381.36 eigval : 386.72 393.45 407.59 417.56 426.30 431.72 eigval : 441.91 449.22 455.74 460.05 461.78 464.40 eigval : 471.84 486.26 496.44 499.40 508.33 518.03 eigval : 524.33 535.59 536.81 558.29 564.83 565.46 eigval : 566.69 584.21 603.88 605.01 612.23 629.48 eigval : 631.81 641.47 645.36 662.86 666.54 669.47 eigval : 681.40 693.52 699.19 714.44 781.33 791.77 eigval : 798.03 803.92 809.62 810.09 815.90 839.46 eigval : 866.15 867.46 871.10 871.44 878.37 886.20 eigval : 894.37 896.13 897.97 900.30 900.94 910.16 eigval : 913.94 929.91 955.06 974.90 977.95 985.05 eigval : 987.16 990.28 991.85 998.52 1003.80 1008.88 eigval : 1010.09 1031.65 1041.09 1049.50 1063.26 1081.37 eigval : 1086.99 1090.94 1095.58 1097.83 1103.18 1112.47 eigval : 1114.96 1116.47 1122.78 1132.42 1138.28 1150.70 eigval : 1160.44 1162.95 1176.81 1179.67 1185.31 1186.98 eigval : 1189.55 1191.13 1195.12 1199.85 1207.98 1212.57 eigval : 1215.84 1225.09 1228.21 1228.36 1231.74 1235.09 eigval : 1242.01 1246.84 1250.06 1251.55 1266.45 1280.07 eigval : 1300.52 1307.16 1322.83 1327.54 1331.02 1337.35 eigval : 1338.42 1338.44 1340.22 1343.79 1345.65 1353.08 eigval : 1356.50 1358.38 1369.31 1378.76 1388.83 1415.33 eigval : 1425.80 1431.08 1433.09 1437.78 1443.09 1443.65 eigval : 1444.30 1445.11 1447.44 1451.07 1452.20 1453.45 eigval : 1453.64 1454.49 1457.19 1471.56 1478.24 1490.56 eigval : 1504.76 1512.72 1517.42 1521.60 1544.63 1552.32 eigval : 1556.24 1604.98 1658.68 1673.59 1686.96 2711.92 eigval : 2718.77 2727.68 2739.07 2752.38 2806.50 2812.98 eigval : 2817.37 2821.24 2853.29 2863.00 2882.12 2891.08 eigval : 2896.20 2937.63 2958.76 2971.69 3005.24 3025.80 eigval : 3028.72 3029.86 3030.90 3034.05 3039.04 3051.95 eigval : 3053.10 3054.25 3085.33 3086.13 3099.81 3103.48 eigval : 3104.46 3110.26 3127.01 3128.60 3129.24 3389.75 reduced masses (amu) 1: 14.25 2: 22.83 3: 21.14 4: 15.05 5: 18.06 6: 23.05 7: 14.21 8: 13.68 9: 15.32 10: 12.38 11: 12.77 12: 13.74 13: 12.97 14: 12.75 15: 13.48 16: 16.30 17: 16.13 18: 13.32 19: 11.25 20: 11.66 21: 15.89 22: 13.98 23: 16.59 24: 15.00 25: 13.86 26: 14.23 27: 14.91 28: 15.39 29: 17.44 30: 12.25 31: 12.85 32: 12.24 33: 22.48 34: 10.79 35: 17.29 36: 13.01 37: 9.60 38: 27.01 39: 13.28 40: 2.93 41: 5.41 42: 26.68 43: 9.18 44: 17.51 45: 12.42 46: 17.23 47: 16.23 48: 13.66 49: 16.02 50: 12.56 51: 13.80 52: 15.96 53: 19.21 54: 20.92 55: 18.95 56: 14.03 57: 15.66 58: 15.58 59: 14.64 60: 14.26 61: 16.43 62: 14.39 63: 17.34 64: 12.02 65: 12.67 66: 10.18 67: 10.90 68: 13.25 69: 12.45 70: 13.02 71: 11.89 72: 13.08 73: 10.92 74: 10.81 75: 11.16 76: 11.88 77: 10.30 78: 10.97 79: 10.61 80: 14.33 81: 11.62 82: 11.09 83: 9.86 84: 10.53 85: 10.42 86: 11.77 87: 12.10 88: 11.98 89: 10.30 90: 12.56 91: 11.94 92: 10.16 93: 9.59 94: 9.77 95: 10.00 96: 11.38 97: 11.18 98: 11.40 99: 11.03 100: 10.82 101: 10.89 102: 10.97 103: 7.64 104: 12.15 105: 11.95 106: 12.16 107: 11.66 108: 12.41 109: 12.16 110: 7.23 111: 4.31 112: 4.21 113: 4.08 114: 23.17 115: 8.08 116: 8.49 117: 6.40 118: 5.27 119: 10.65 120: 9.92 121: 3.43 122: 4.38 123: 3.57 124: 3.18 125: 5.56 126: 7.10 127: 6.01 128: 6.88 129: 8.02 130: 8.35 131: 6.81 132: 6.25 133: 6.00 134: 6.62 135: 7.92 136: 7.09 137: 8.55 138: 9.41 139: 9.19 140: 9.93 141: 6.77 142: 7.09 143: 6.89 144: 9.44 145: 9.15 146: 8.27 147: 7.09 148: 8.95 149: 6.80 150: 10.04 151: 7.36 152: 7.40 153: 6.70 154: 6.84 155: 7.38 156: 3.34 157: 3.71 158: 5.17 159: 8.37 160: 6.99 161: 6.56 162: 7.61 163: 9.79 164: 7.01 165: 5.51 166: 7.75 167: 7.66 168: 7.20 169: 5.54 170: 4.34 171: 4.15 172: 4.28 173: 5.37 174: 5.55 175: 5.48 176: 10.45 177: 7.77 178: 6.59 179: 8.60 180: 4.94 181: 6.13 182: 7.32 183: 4.93 184: 4.70 185: 3.95 186: 6.62 187: 11.78 188: 10.41 189: 11.89 190: 4.77 191: 4.01 192: 3.67 193: 3.47 194: 3.88 195: 9.75 196: 10.50 197: 10.75 198: 4.18 199: 7.66 200: 3.39 201: 3.10 202: 2.07 203: 5.98 204: 2.26 205: 3.00 206: 5.12 207: 1.83 208: 4.92 209: 4.57 210: 2.63 211: 2.16 212: 5.70 213: 6.04 214: 1.96 215: 2.28 216: 11.33 217: 4.11 218: 9.66 219: 11.48 220: 11.65 221: 12.24 222: 11.81 223: 11.73 224: 12.95 225: 13.16 226: 13.25 227: 13.28 228: 1.78 229: 1.78 230: 1.75 231: 1.77 232: 1.95 233: 1.44 234: 1.57 235: 1.59 236: 1.76 237: 1.61 238: 1.63 239: 1.65 240: 1.73 241: 1.72 242: 1.75 243: 1.75 244: 1.74 245: 1.74 246: 1.79 247: 1.95 248: 1.93 249: 1.41 250: 1.46 251: 1.58 252: 1.77 253: 1.80 254: 1.81 255: 1.82 256: 1.82 257: 1.82 258: 1.82 259: 1.82 260: 1.82 261: 1.85 262: 1.85 263: 1.85 264: 1.94 IR intensities (km·mol⁻¹) 1: 3.40 2: 0.11 3: 4.83 4: 15.00 5: 6.73 6: 1.63 7: 1.14 8: 18.28 9: 10.08 10: 60.84 11: 6.49 12: 6.65 13: 13.33 14: 12.40 15: 4.07 16: 92.67 17: 14.97 18: 58.76 19: 13.97 20: 34.55 21: 4.22 22: 22.36 23: 9.96 24: 2.02 25: 6.39 26: 30.44 27: 31.40 28: 14.03 29: 7.62 30: 1.37 31: 9.26 32: 2.21 33: 57.24 34: 4.41 35: 16.57 36: 39.37 37:117.57 38: 26.26 39: 53.03 40:284.17 41:199.32 42: 12.66 43:150.53 44: 6.71 45: 13.79 46: 5.61 47: 10.65 48: 19.68 49: 17.68 50: 33.94 51: 13.10 52: 1.70 53: 23.84 54: 20.25 55: 17.59 56: 5.91 57: 20.27 58: 0.44 59: 3.60 60: 20.51 61: 24.71 62:100.56 63: 6.97 64: 7.81 65: 7.93 66: 9.68 67: 7.06 68: 9.53 69: 36.35 70: 21.46 71: 5.41 72: 13.81 73: 46.29 74: 5.43 75: 4.09 76: 24.22 77: 2.26 78: 14.61 79: 39.15 80: 41.44 81:104.79 82: 23.74 83: 4.93 84: 14.69 85: 15.26 86: 31.31 87: 40.55 88: 71.14 89: 31.65 90: 7.20 91: 41.36 92: 1.65 93: 3.52 94: 94.13 95: 6.92 96: 12.70 97: 5.44 98: 5.90 99: 14.02 100: 7.32 101: 10.36 102: 23.69 103:240.48 104:231.76 105: 49.39 106: 5.40 107: 98.49 108:141.39 109:159.20 110: 99.14 111: 29.89 112: 18.79 113: 21.61 114:136.35 115:156.80 116: 39.05 117: 6.48 118: 21.79 119: 13.97 120: 30.01 121: 0.34 122: 4.62 123: 17.88 124: 0.60 125: 43.27 126: 31.23 127:118.05 128: 55.87 129: 81.37 130:431.44 131:296.38 132: 28.05 133: 33.93 134: 52.36 135: 7.16 136: 87.49 137: 37.66 138: 36.50 139: 81.00 140: 44.39 141: 24.22 142: 4.24 143: 59.49 144: 63.30 145: 73.85 146: 10.85 147: 76.03 148:112.85 149: 91.80 150: 52.88 151: 83.51 152:281.88 153: 46.69 154:537.54 155:104.83 156:101.11 157: 20.96 158: 53.87 159: 8.35 160:425.45 161:916.17 162:535.66 163:114.79 164:980.33 165:102.89 166:313.17 167:872.58 168:116.68 169: 33.39 170:189.93 171: 29.74 172: 51.65 173:155.39 174: 46.54 175: 97.76 176:957.32 177:****** 178:654.74 179:509.83 180:251.15 181:279.88 182:194.79 183: 88.09 184:109.35 185: 33.55 186: 9.11 187: 4.63 188: 78.27 189: 6.21 190:101.29 191: 27.72 192:220.66 193:671.35 194:161.00 195:****** 196:178.95 197: 49.41 198:237.11 199:502.92 200:165.23 201: 47.32 202: 14.28 203: 49.53 204: 8.32 205: 44.06 206: 61.40 207: 13.47 208:610.30 209: 27.43 210: 66.52 211: 13.23 212:209.64 213: 84.17 214: 61.76 215: 39.54 216:651.41 217:746.55 218:853.04 219:863.34 220:396.49 221: 72.81 222:328.87 223: 26.11 224:700.17 225:****** 226:341.07 227:****** 228:255.99 229: 52.46 230:221.03 231: 84.09 232: 67.82 233:272.22 234:140.46 235: 58.98 236: 68.58 237:117.27 238:261.54 239: 88.30 240: 41.39 241:151.96 242: 88.27 243: 11.00 244: 15.20 245: 17.03 246: 13.47 247: 81.98 248: 61.83 249: 51.54 250: 17.10 251:238.64 252:110.03 253:226.76 254: 62.36 255:102.68 256: 1.66 257: 9.43 258: 19.18 259: 53.78 260: 13.18 261:201.49 262:264.19 263:245.66 264: 15.21 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 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 258 : : # 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 7.63 -2.54835 ( 0.05%) -1.61322 ( 99.95%) -1.61373 2 14.40 -2.17246 ( 0.68%) -1.42525 ( 99.32%) -1.43036 3 17.71 -2.05008 ( 1.55%) -1.36404 ( 98.45%) -1.37467 4 21.24 -1.94242 ( 3.15%) -1.31018 ( 96.85%) -1.33011 5 28.31 -1.77231 ( 9.32%) -1.22503 ( 90.68%) -1.27604 6 31.56 -1.70813 ( 13.69%) -1.19288 ( 86.31%) -1.26344 7 35.21 -1.64328 ( 19.75%) -1.16039 ( 80.25%) -1.25574 8 39.36 -1.57748 ( 27.75%) -1.12740 ( 72.25%) -1.25231 9 41.92 -1.54036 ( 33.06%) -1.10878 ( 66.94%) -1.25147 10 49.22 -1.44561 ( 48.42%) -1.06122 ( 51.58%) -1.24735 11 55.55 -1.37424 ( 60.38%) -1.02534 ( 39.62%) -1.23600 12 69.20 -1.24503 ( 78.59%) -0.96025 ( 21.41%) -1.18405 13 71.30 -1.22753 ( 80.53%) -0.95142 ( 19.47%) -1.17376 14 80.16 -1.15893 ( 86.85%) -0.91674 ( 13.15%) -1.12708 15 85.70 -1.11984 ( 89.62%) -0.89693 ( 10.38%) -1.09669 16 88.71 -1.09969 ( 90.83%) -0.88671 ( 9.17%) -1.08016 17 95.08 -1.05927 ( 92.89%) -0.86616 ( 7.11%) -1.04555 18 98.67 -1.03766 ( 93.82%) -0.85516 ( 6.18%) -1.02637 19 101.08 -1.02367 ( 94.35%) -0.84803 ( 5.65%) -1.01375 20 101.98 -1.01853 ( 94.54%) -0.84541 ( 5.46%) -1.00907 21 105.79 -0.99721 ( 95.25%) -0.83452 ( 4.75%) -0.98948 22 121.90 -0.91532 ( 97.25%) -0.79254 ( 2.75%) -0.91194 23 126.15 -0.89560 ( 97.59%) -0.78238 ( 2.41%) -0.89288 24 132.53 -0.86730 ( 98.01%) -0.76777 ( 1.99%) -0.86532 25 133.50 -0.86315 ( 98.07%) -0.76562 ( 1.93%) -0.86127 26 151.27 -0.79194 ( 98.82%) -0.72859 ( 1.18%) -0.79120 27 154.54 -0.77984 ( 98.92%) -0.72226 ( 1.08%) -0.77921 28 157.23 -0.77009 ( 98.99%) -0.71716 ( 1.01%) -0.76956 29 161.06 -0.75649 ( 99.08%) -0.71001 ( 0.92%) -0.75606 30 167.93 -0.73301 ( 99.22%) -0.69765 ( 0.78%) -0.73274 31 182.99 -0.68506 ( 99.45%) -0.67220 ( 0.55%) -0.68498 32 194.65 -0.65088 ( 99.57%) -0.65390 ( 0.43%) -0.65090 33 199.25 -0.63805 ( 99.61%) -0.64698 ( 0.39%) -0.63808 34 205.04 -0.62235 ( 99.65%) -0.63850 ( 0.35%) -0.62241 35 208.47 -0.61331 ( 99.67%) -0.63358 ( 0.33%) -0.61337 36 211.79 -0.60469 ( 99.69%) -0.62889 ( 0.31%) -0.60477 37 212.88 -0.60192 ( 99.70%) -0.62738 ( 0.30%) -0.60199 38 220.65 -0.58251 ( 99.74%) -0.61676 ( 0.26%) -0.58260 39 226.39 -0.56869 ( 99.76%) -0.60915 ( 0.24%) -0.56879 40 232.36 -0.55474 ( 99.79%) -0.60144 ( 0.21%) -0.55484 41 242.14 -0.53283 ( 99.82%) -0.58923 ( 0.18%) -0.53293 42 256.31 -0.50291 ( 99.86%) -0.57238 ( 0.14%) -0.50301 43 272.34 -0.47146 ( 99.89%) -0.55441 ( 0.11%) -0.47156 44 278.98 -0.45912 ( 99.90%) -0.54727 ( 0.10%) -0.45922 45 280.41 -0.45652 ( 99.90%) -0.54576 ( 0.10%) -0.45661 46 284.94 -0.44837 ( 99.91%) -0.54101 ( 0.09%) -0.44846 47 288.68 -0.44176 ( 99.91%) -0.53715 ( 0.09%) -0.44185 48 297.76 -0.42620 ( 99.92%) -0.52798 ( 0.08%) -0.42628 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.192E+24 29897.958 176.716 188.388 ROT 0.828E+08 888.752 2.981 39.212 INT 0.159E+32 30786.710 179.697 227.600 TR 0.214E+29 1481.254 4.968 45.853 TOT 32267.9644 184.6647 273.4528 1144.1266 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.514223E-01 0.707229E+00 0.129926E+00 0.577303E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -150.795337880055 Eh :: ::.................................................:: :: total energy -151.372640875351 Eh :: :: zero point energy 0.655806976889 Eh :: :: G(RRHO) w/o ZPVE -0.078503981593 Eh :: :: G(RRHO) contrib. 0.577302995296 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -151.372640875351 Eh | | TOTAL ENTHALPY -150.665411623997 Eh | | TOTAL FREE ENERGY -150.795337880055 Eh | | GRADIENT NORM 0.000728798792 Eh/α | | HOMO-LUMO GAP 0.030837244987 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:47.225 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.831 sec * cpu-time: 0 d, 0 h, 9 min, 18.419 sec * ratio c/w: 11.924 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.258 sec * cpu-time: 0 d, 0 h, 0 min, 3.072 sec * ratio c/w: 11.892 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 27.340 sec * cpu-time: 0 d, 0 h, 5 min, 27.902 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.881 sec * cpu-time: 0 d, 0 h, 3 min, 44.806 sec * ratio c/w: 11.906 speedup