----------------------------------------------------------- | ===================== | | 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 12:27:09.837 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 338 : : # atomic orbitals 337 : : # shells 191 : : # electrons 365 : : 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 -204.9616660 -0.204962E+03 0.674E+00 0.65 0.0 T 2 -202.7689088 0.219276E+01 0.871E+00 0.13 1.0 T 3 -206.2449676 -0.347606E+01 0.296E+00 0.50 1.0 T 4 -206.3538457 -0.108878E+00 0.186E+00 0.06 1.0 T 5 -206.3198820 0.339637E-01 0.197E+00 0.25 1.0 T 6 -206.3477563 -0.278742E-01 0.163E+00 0.29 1.0 T 7 -206.3854478 -0.376915E-01 0.618E-01 0.20 1.0 T 8 -206.3956925 -0.102447E-01 0.686E-01 0.08 1.0 T 9 -206.3510517 0.446408E-01 0.825E-01 0.17 1.0 T 10 -206.4001258 -0.490741E-01 0.448E-01 0.03 1.0 T 11 -206.4231830 -0.230571E-01 0.144E-01 0.01 1.0 T 12 -206.4255581 -0.237509E-02 0.686E-02 0.03 1.0 T 13 -206.4251631 0.395010E-03 0.101E-01 0.04 1.0 T 14 -206.4255656 -0.402540E-03 0.370E-02 0.05 1.0 T 15 -206.4257039 -0.138302E-03 0.172E-02 0.04 1.0 T 16 -206.4257437 -0.397862E-04 0.808E-03 0.04 1.1 T 17 -206.4257334 0.102480E-04 0.117E-02 0.04 1.0 T 18 -206.4257457 -0.122962E-04 0.246E-03 0.04 3.7 T 19 -206.4257462 -0.428450E-06 0.115E-03 0.04 8.0 T 20 -206.4257463 -0.154530E-06 0.459E-04 0.04 20.0 T 21 -206.4257463 -0.142388E-07 0.318E-04 0.04 28.8 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8340929 -22.6968 ... ... ... ... 177 2.0000 -0.3981008 -10.8329 178 2.0000 -0.3794434 -10.3252 179 2.0000 -0.3788044 -10.3078 180 2.0000 -0.3748756 -10.2009 181 2.0000 -0.3732441 -10.1565 182 2.0000 -0.3168106 -8.6209 183 0.6485 -0.2971686 -8.0864 (HOMO) 184 0.2725 -0.2956538 -8.0451 (LUMO) 185 0.0771 -0.2942283 -8.0064 186 0.0019 -0.2906341 -7.9086 187 -0.2758574 -7.5065 188 -0.2670991 -7.2681 ... ... ... 337 1.2185472 33.1584 ------------------------------------------------------------- HL-Gap 0.0015148 Eh 0.0412 eV Fermi-level -0.3018410 Eh -8.2135 eV SCC (total) 0 d, 0 h, 0 min, 0.910 sec SCC setup ... 0 min, 0.004 sec ( 0.472%) Dispersion ... 0 min, 0.005 sec ( 0.572%) classical contributions ... 0 min, 0.000 sec ( 0.035%) integral evaluation ... 0 min, 0.017 sec ( 1.816%) iterations ... 0 min, 0.809 sec ( 88.918%) molecular gradient ... 0 min, 0.072 sec ( 7.953%) printout ... 0 min, 0.002 sec ( 0.228%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -203.878074058903 Eh :: :: total w/o Gsasa/hb -203.827568278041 Eh :: :: gradient norm 0.095478099844 Eh/a0 :: :: HOMO-LUMO gap 0.041220830426 eV :: ::.................................................:: :: SCC energy -206.425746329504 Eh :: :: -> isotropic ES 0.340883189622 Eh :: :: -> anisotropic ES 0.005361102132 Eh :: :: -> anisotropic XC 0.076645546850 Eh :: :: -> dispersion -0.183773392298 Eh :: :: -> Gsolv -0.090541486179 Eh :: :: -> Gelec -0.040035705317 Eh :: :: -> Gsasa -0.055029660734 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.533651079456 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 357 : : ANC micro-cycles 20 : : degrees of freedom 351 : :.................................................: : 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 1.0001918425179732E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010060 0.010120 0.010223 0.010265 0.010318 0.010366 0.010512 0.010581 0.010654 0.010793 0.010840 Highest eigenvalues 2.092337 2.100586 2.139360 2.247434 2.249341 2.250692 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -206.4257463 -0.206426E+03 0.362E-04 0.04 0.0 T 2 -206.4257445 0.177873E-05 0.458E-03 0.04 2.0 T 3 -206.4257463 -0.176077E-05 0.440E-04 0.04 20.8 T 4 -206.4257463 -0.322406E-07 0.628E-05 0.04 146.0 T 5 -206.4257463 0.694598E-09 0.117E-04 0.04 78.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.071 sec * total energy : -203.8780741 Eh change -0.7081866E-08 Eh gradient norm : 0.0954811 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3905170 α lambda -0.2115615E-01 maximum displ.: 0.1379433 α in ANC's #74, #86, #87, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -206.5473217 -0.206547E+03 0.335E-01 0.01 0.0 T 2 -206.4766610 0.706607E-01 0.119E+00 0.33 1.0 T 3 -206.5426739 -0.660129E-01 0.470E-01 0.09 1.0 T 4 -206.5424210 0.252952E-03 0.439E-01 0.10 1.0 T 5 -206.5526484 -0.102275E-01 0.243E-01 0.07 1.0 T 6 -206.5434986 0.914983E-02 0.380E-01 0.03 1.0 T 7 -206.5531297 -0.963104E-02 0.173E-01 0.05 1.0 T 8 -206.5564437 -0.331409E-02 0.485E-02 0.04 1.0 T 9 -206.5565665 -0.122797E-03 0.184E-02 0.04 1.0 T 10 -206.5565823 -0.157683E-04 0.852E-03 0.04 1.1 T 11 -206.5565811 0.125677E-05 0.109E-02 0.04 1.0 T 12 -206.5565889 -0.786978E-05 0.342E-03 0.04 2.7 T 13 -206.5565893 -0.346493E-06 0.139E-03 0.04 6.6 T 14 -206.5565893 -0.259839E-07 0.103E-03 0.04 8.9 T 15 -206.5565893 -0.207069E-07 0.647E-04 0.04 14.2 T 16 -206.5565894 -0.484535E-07 0.203E-04 0.04 45.2 T SCC iter. ... 0 min, 0.307 sec gradient ... 0 min, 0.071 sec * total energy : -203.8928244 Eh change -0.1475034E-01 Eh gradient norm : 0.0368519 Eh/α predicted -0.1219842E-01 ( -17.30%) displ. norm : 0.4154666 α lambda -0.7527632E-02 maximum displ.: 0.1401463 α in ANC's #74, #37, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -206.6117836 -0.206612E+03 0.348E-01 0.03 0.0 T 2 -206.5142279 0.975556E-01 0.147E+00 0.48 1.0 T 3 -206.5995371 -0.853092E-01 0.503E-01 0.18 1.0 T 4 -206.6157728 -0.162358E-01 0.300E-01 0.07 1.0 T 5 -206.6178348 -0.206195E-02 0.314E-01 0.11 1.0 T 6 -206.6256124 -0.777758E-02 0.102E-01 0.02 1.0 T 7 -206.6197337 0.587869E-02 0.264E-01 0.01 1.0 T 8 -206.6264196 -0.668591E-02 0.419E-02 0.04 1.0 T 9 -206.6265856 -0.166039E-03 0.254E-02 0.04 1.0 T 10 -206.6266536 -0.680049E-04 0.125E-02 0.04 1.0 T 11 -206.6266603 -0.663903E-05 0.855E-03 0.04 1.1 T 12 -206.6266650 -0.469938E-05 0.317E-03 0.04 2.9 T 13 -206.6266653 -0.333686E-06 0.220E-03 0.04 4.2 T 14 -206.6266655 -0.238607E-06 0.832E-04 0.04 11.0 T 15 -206.6266655 0.667325E-07 0.108E-03 0.04 8.5 T 16 -206.6266656 -0.115553E-06 0.330E-04 0.04 27.8 T SCC iter. ... 0 min, 0.307 sec gradient ... 0 min, 0.071 sec * total energy : -203.8976534 Eh change -0.4828986E-02 Eh gradient norm : 0.0130620 Eh/α predicted -0.4416832E-02 ( -8.54%) displ. norm : 0.3893377 α lambda -0.2448010E-02 maximum displ.: 0.1366010 α in ANC's #15, #38, #37, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -206.6302376 -0.206630E+03 0.281E-01 0.02 0.0 T 2 -206.5410308 0.892068E-01 0.138E+00 0.40 1.0 T 3 -206.6128808 -0.718499E-01 0.477E-01 0.18 1.0 T 4 -206.6332378 -0.203571E-01 0.249E-01 0.06 1.0 T 5 -206.6369758 -0.373800E-02 0.198E-01 0.06 1.0 T 6 -206.6322845 0.469129E-02 0.262E-01 0.02 1.0 T 7 -206.6393653 -0.708073E-02 0.112E-01 0.02 1.0 T 8 -206.6402457 -0.880410E-03 0.378E-02 0.03 1.0 T 9 -206.6402056 0.401220E-04 0.345E-02 0.03 1.0 T 10 -206.6403273 -0.121713E-03 0.202E-02 0.04 1.0 T 11 -206.6403565 -0.292604E-04 0.104E-02 0.03 1.0 T 12 -206.6403662 -0.967768E-05 0.322E-03 0.03 2.8 T 13 -206.6403664 -0.237756E-06 0.181E-03 0.03 5.1 T 14 -206.6403665 -0.604890E-07 0.148E-03 0.03 6.2 T 15 -206.6403667 -0.222002E-06 0.247E-04 0.03 37.0 T 16 -206.6403667 0.162229E-07 0.444E-04 0.03 20.6 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.071 sec * total energy : -203.8994904 Eh change -0.1837017E-02 Eh gradient norm : 0.0137745 Eh/α predicted -0.1409651E-02 ( -23.26%) displ. norm : 0.5127902 α lambda -0.2120234E-02 maximum displ.: 0.2089233 α in ANC's #15, #38, #37, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -206.6287664 -0.206629E+03 0.345E-01 0.03 0.0 T 2 -206.5366039 0.921626E-01 0.157E+00 0.35 1.0 T 3 -206.6182500 -0.816462E-01 0.366E-01 0.16 1.0 T 4 -206.6319200 -0.136700E-01 0.253E-01 0.05 1.0 T 5 -206.6373998 -0.547973E-02 0.143E-01 0.05 1.0 T 6 -206.6317800 0.561977E-02 0.253E-01 0.03 1.0 T 7 -206.6394903 -0.771028E-02 0.618E-02 0.02 1.0 T 8 -206.6393909 0.994159E-04 0.490E-02 0.02 1.0 T 9 -206.6395268 -0.135926E-03 0.431E-02 0.02 1.0 T 10 -206.6396937 -0.166948E-03 0.233E-02 0.03 1.0 T 11 -206.6397538 -0.600733E-04 0.769E-03 0.03 1.2 T 12 -206.6397605 -0.664216E-05 0.192E-03 0.03 4.8 T 13 -206.6397605 -0.598075E-07 0.109E-03 0.03 8.4 T 14 -206.6397606 -0.876595E-07 0.815E-04 0.03 11.2 T 15 -206.6397606 -0.284058E-07 0.708E-04 0.03 12.9 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.071 sec * total energy : -203.9010244 Eh change -0.1534008E-02 Eh gradient norm : 0.0122934 Eh/α predicted -0.1338888E-02 ( -12.72%) displ. norm : 0.4836935 α lambda -0.1352254E-02 maximum displ.: 0.2276383 α in ANC's #15, #8, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -206.6287171 -0.206629E+03 0.238E-01 0.02 0.0 T 2 -206.5650675 0.636496E-01 0.117E+00 0.23 1.0 T 3 -206.6149395 -0.498719E-01 0.348E-01 0.13 1.0 T 4 -206.6325247 -0.175852E-01 0.158E-01 0.03 1.0 T 5 -206.6329296 -0.404934E-03 0.111E-01 0.04 1.0 T 6 -206.6312724 0.165719E-02 0.159E-01 0.01 1.0 T 7 -206.6342166 -0.294419E-02 0.561E-02 0.01 1.0 T 8 -206.6342963 -0.797205E-04 0.444E-02 0.01 1.0 T 9 -206.6345671 -0.270798E-03 0.190E-02 0.02 1.0 T 10 -206.6345937 -0.266054E-04 0.457E-03 0.02 2.0 T 11 -206.6345952 -0.143640E-05 0.272E-03 0.02 3.4 T 12 -206.6345952 -0.313148E-07 0.179E-03 0.02 5.1 T 13 -206.6345956 -0.402954E-06 0.471E-04 0.02 19.5 T 14 -206.6345956 0.254309E-07 0.593E-04 0.02 15.4 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.071 sec * total energy : -203.9019827 Eh change -0.9582914E-03 Eh gradient norm : 0.0089541 Eh/α predicted -0.8343206E-03 ( -12.94%) displ. norm : 0.4247067 α lambda -0.8795843E-03 maximum displ.: 0.2043358 α in ANC's #15, #8, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -206.6302656 -0.206630E+03 0.184E-01 0.01 0.0 T 2 -206.5913226 0.389430E-01 0.948E-01 0.16 1.0 T 3 -206.6186530 -0.273304E-01 0.291E-01 0.08 1.0 T 4 -206.6319998 -0.133468E-01 0.925E-02 0.01 1.0 T 5 -206.6321955 -0.195765E-03 0.714E-02 0.03 1.0 T 6 -206.6315264 0.669170E-03 0.919E-02 0.00 1.0 T 7 -206.6321560 -0.629642E-03 0.631E-02 0.01 1.0 T 8 -206.6326810 -0.525014E-03 0.163E-02 0.02 1.0 T 9 -206.6327113 -0.303116E-04 0.666E-03 0.02 1.4 T 10 -206.6327150 -0.365622E-05 0.285E-03 0.02 3.2 T 11 -206.6327156 -0.632103E-06 0.138E-03 0.02 6.6 T 12 -206.6327157 -0.754568E-07 0.656E-04 0.02 14.0 T 13 -206.6327157 -0.418461E-07 0.470E-04 0.02 19.5 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.072 sec * total energy : -203.9026211 Eh change -0.6383863E-03 Eh gradient norm : 0.0063766 Eh/α predicted -0.5191208E-03 ( -18.68%) displ. norm : 0.4001801 α lambda -0.6474548E-03 maximum displ.: 0.1827063 α in ANC's #8, #15, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -206.6333882 -0.206633E+03 0.853E-02 0.00 0.0 T 2 -206.6160613 0.173270E-01 0.433E-01 0.09 1.0 T 3 -206.6325571 -0.164959E-01 0.103E-01 0.04 1.0 T 4 -206.6320460 0.511089E-03 0.108E-01 0.01 1.0 T 5 -206.6338019 -0.175589E-02 0.416E-02 0.02 1.0 T 6 -206.6329595 0.842434E-03 0.773E-02 0.01 1.0 T 7 -206.6338671 -0.907644E-03 0.230E-02 0.02 1.0 T 8 -206.6339266 -0.594352E-04 0.873E-03 0.02 1.1 T 9 -206.6339297 -0.310688E-05 0.418E-03 0.02 2.2 T 10 -206.6339313 -0.161693E-05 0.171E-03 0.02 5.3 T 11 -206.6339313 -0.441884E-07 0.857E-04 0.02 10.7 T 12 -206.6339314 -0.102142E-07 0.582E-04 0.02 15.8 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.072 sec * total energy : -203.9031157 Eh change -0.4946210E-03 Eh gradient norm : 0.0065473 Eh/α predicted -0.3755761E-03 ( -24.07%) displ. norm : 0.4317993 α lambda -0.5726746E-03 maximum displ.: 0.2119704 α in ANC's #8, #5, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -206.6362647 -0.206636E+03 0.718E-02 0.01 0.0 T 2 -206.6249295 0.113353E-01 0.328E-01 0.06 1.0 T 3 -206.6361071 -0.111776E-01 0.717E-02 0.01 1.0 T 4 -206.6355470 0.560083E-03 0.799E-02 0.03 1.0 T 5 -206.6351159 0.431050E-03 0.889E-02 0.00 1.0 T 6 -206.6363469 -0.123101E-02 0.274E-02 0.02 1.0 T 7 -206.6364627 -0.115766E-03 0.102E-02 0.02 1.0 T 8 -206.6364783 -0.156355E-04 0.494E-03 0.02 1.9 T 9 -206.6364791 -0.790997E-06 0.147E-03 0.02 6.2 T 10 -206.6364791 0.387706E-08 0.177E-03 0.02 5.2 T 11 -206.6364793 -0.174918E-06 0.523E-04 0.02 17.5 T 12 -206.6364793 -0.841936E-09 0.560E-04 0.02 16.4 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.071 sec * total energy : -203.9035653 Eh change -0.4495399E-03 Eh gradient norm : 0.0065948 Eh/α predicted -0.3397409E-03 ( -24.42%) displ. norm : 0.4573392 α lambda -0.5123638E-03 maximum displ.: 0.2341124 α in ANC's #8, #5, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -206.6383709 -0.206638E+03 0.704E-02 0.02 0.0 T 2 -206.6356992 0.267170E-02 0.153E-01 0.01 1.0 T 3 -206.6377239 -0.202470E-02 0.696E-02 0.02 1.0 T 4 -206.6372785 0.445445E-03 0.872E-02 0.00 1.0 T 5 -206.6368758 0.402641E-03 0.116E-01 0.04 1.0 T 6 -206.6383188 -0.144300E-02 0.632E-02 0.01 1.0 T 7 -206.6384113 -0.924718E-04 0.182E-02 0.01 1.0 T 8 -206.6384517 -0.403727E-04 0.919E-03 0.02 1.0 T 9 -206.6384578 -0.614399E-05 0.260E-03 0.02 3.5 T 10 -206.6384583 -0.502998E-06 0.290E-03 0.02 3.2 T 11 -206.6384587 -0.443522E-06 0.114E-03 0.02 8.1 T 12 -206.6384588 -0.937290E-07 0.363E-04 0.02 25.2 T 13 -206.6384588 0.226106E-07 0.575E-04 0.02 15.9 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.072 sec * total energy : -203.9039701 Eh change -0.4048163E-03 Eh gradient norm : 0.0053104 Eh/α predicted -0.3097775E-03 ( -23.48%) displ. norm : 0.4652446 α lambda -0.4361517E-03 maximum displ.: 0.2457373 α in ANC's #8, #5, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -206.6391993 -0.206639E+03 0.735E-02 0.02 0.0 T 2 -206.6350286 0.417066E-02 0.184E-01 0.01 1.0 T 3 -206.6379158 -0.288712E-02 0.908E-02 0.04 1.0 T 4 -206.6348166 0.309915E-02 0.175E-01 0.02 1.0 T 5 -206.6391997 -0.438310E-02 0.428E-02 0.01 1.0 T 6 -206.6391272 0.725127E-04 0.556E-02 0.02 1.0 T 7 -206.6393206 -0.193430E-03 0.136E-02 0.02 1.0 T 8 -206.6393463 -0.256585E-04 0.718E-03 0.02 1.3 T 9 -206.6393486 -0.235338E-05 0.194E-03 0.02 4.7 T 10 -206.6393482 0.407667E-06 0.348E-03 0.02 2.6 T 11 -206.6393492 -0.928841E-06 0.557E-04 0.02 16.5 T 12 -206.6393492 0.342291E-08 0.572E-04 0.02 16.0 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.072 sec * total energy : -203.9043177 Eh change -0.3476014E-03 Eh gradient norm : 0.0041313 Eh/α predicted -0.2652795E-03 ( -23.68%) displ. norm : 0.4758875 α lambda -0.3925236E-03 maximum displ.: 0.2542221 α in ANC's #8, #5, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -206.6394803 -0.206639E+03 0.868E-02 0.02 0.0 T 2 -206.6325931 0.688720E-02 0.258E-01 0.02 1.0 T 3 -206.6338083 -0.121519E-02 0.199E-01 0.07 1.0 T 4 -206.6393411 -0.553281E-02 0.642E-02 0.01 1.0 T 5 -206.6389291 0.412056E-03 0.663E-02 0.00 1.0 T 6 -206.6392915 -0.362451E-03 0.579E-02 0.03 1.0 T 7 -206.6396518 -0.360240E-03 0.148E-02 0.02 1.0 T 8 -206.6396746 -0.228079E-04 0.930E-03 0.02 1.0 T 9 -206.6396822 -0.758773E-05 0.247E-03 0.02 3.7 T 10 -206.6396824 -0.237793E-06 0.276E-03 0.02 3.3 T 11 -206.6396828 -0.446429E-06 0.854E-04 0.02 10.7 T 12 -206.6396829 -0.764504E-07 0.269E-04 0.02 34.1 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.072 sec * total energy : -203.9046437 Eh change -0.3260114E-03 Eh gradient norm : 0.0050684 Eh/α predicted -0.2407121E-03 ( -26.16%) displ. norm : 0.5378181 α lambda -0.4457740E-03 maximum displ.: 0.2848632 α in ANC's #8, #5, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -206.6396486 -0.206640E+03 0.112E-01 0.02 0.0 T 2 -206.6323238 0.732480E-02 0.294E-01 0.01 1.0 T 3 -206.6334908 -0.116700E-02 0.194E-01 0.07 1.0 T 4 -206.6388654 -0.537458E-02 0.112E-01 0.00 1.0 T 5 -206.6393926 -0.527176E-03 0.638E-02 0.01 1.0 T 6 -206.6397401 -0.347529E-03 0.557E-02 0.02 1.0 T 7 -206.6399426 -0.202494E-03 0.180E-02 0.02 1.0 T 8 -206.6399654 -0.228208E-04 0.137E-02 0.02 1.0 T 9 -206.6399864 -0.210367E-04 0.398E-03 0.02 2.3 T 10 -206.6399882 -0.173374E-05 0.333E-03 0.02 2.8 T 11 -206.6399887 -0.524195E-06 0.115E-03 0.02 8.0 T 12 -206.6399888 -0.151737E-06 0.312E-04 0.02 29.4 T 13 -206.6399888 0.850264E-09 0.247E-04 0.02 37.1 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.071 sec * total energy : -203.9050322 Eh change -0.3885505E-03 Eh gradient norm : 0.0064877 Eh/α predicted -0.2873576E-03 ( -26.04%) displ. norm : 0.6358873 α lambda -0.5768819E-03 maximum displ.: 0.3272811 α in ANC's #8, #5, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -206.6394704 -0.206639E+03 0.155E-01 0.03 0.0 T 2 -206.6275404 0.119300E-01 0.405E-01 0.03 1.0 T 3 -206.6283742 -0.833772E-03 0.280E-01 0.10 1.0 T 4 -206.6398848 -0.115107E-01 0.814E-02 0.01 1.0 T 5 -206.6381083 0.177653E-02 0.108E-01 0.01 1.0 T 6 -206.6394565 -0.134814E-02 0.749E-02 0.03 1.0 T 7 -206.6399358 -0.479375E-03 0.282E-02 0.02 1.0 T 8 -206.6400179 -0.820367E-04 0.179E-02 0.02 1.0 T 9 -206.6400607 -0.427883E-04 0.509E-03 0.02 1.8 T 10 -206.6400642 -0.352509E-05 0.332E-03 0.02 2.8 T 11 -206.6400645 -0.314314E-06 0.264E-03 0.02 3.5 T 12 -206.6400654 -0.858129E-06 0.615E-04 0.02 14.9 T 13 -206.6400654 0.179460E-08 0.455E-04 0.02 20.2 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.072 sec * total energy : -203.9055459 Eh change -0.5136549E-03 Eh gradient norm : 0.0072828 Eh/α predicted -0.4050740E-03 ( -21.14%) displ. norm : 0.7150202 α lambda -0.7178545E-03 maximum displ.: 0.3529107 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -206.6387981 -0.206639E+03 0.212E-01 0.03 0.0 T 2 -206.6241519 0.146462E-01 0.514E-01 0.03 1.0 T 3 -206.6266056 -0.245372E-02 0.290E-01 0.10 1.0 T 4 -206.6386399 -0.120343E-01 0.132E-01 0.00 1.0 T 5 -206.6377471 0.892819E-03 0.113E-01 0.01 1.0 T 6 -206.6384262 -0.679105E-03 0.973E-02 0.04 1.0 T 7 -206.6394912 -0.106500E-02 0.441E-02 0.03 1.0 T 8 -206.6397048 -0.213606E-03 0.213E-02 0.02 1.0 T 9 -206.6397698 -0.649335E-04 0.863E-03 0.02 1.1 T 10 -206.6397758 -0.603244E-05 0.491E-03 0.02 1.9 T 11 -206.6397784 -0.266096E-05 0.189E-03 0.02 4.8 T 12 -206.6397789 -0.477044E-06 0.961E-04 0.02 9.5 T 13 -206.6397790 -0.659531E-07 0.590E-04 0.02 15.5 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.072 sec * total energy : -203.9061859 Eh change -0.6400305E-03 Eh gradient norm : 0.0079650 Eh/α predicted -0.5424319E-03 ( -15.25%) displ. norm : 0.7369231 α lambda -0.8205664E-03 maximum displ.: 0.3413652 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -206.6387401 -0.206639E+03 0.260E-01 0.03 0.0 T 2 -206.6204038 0.183364E-01 0.614E-01 0.05 1.0 T 3 -206.6236746 -0.327081E-02 0.329E-01 0.09 1.0 T 4 -206.6389843 -0.153098E-01 0.118E-01 0.00 1.0 T 5 -206.6385760 0.408306E-03 0.976E-02 0.00 1.0 T 6 -206.6379778 0.598242E-03 0.109E-01 0.04 1.0 T 7 -206.6395016 -0.152377E-02 0.505E-02 0.03 1.0 T 8 -206.6397528 -0.251264E-03 0.305E-02 0.02 1.0 T 9 -206.6398698 -0.116936E-03 0.802E-03 0.02 1.1 T 10 -206.6398764 -0.660833E-05 0.498E-03 0.02 1.8 T 11 -206.6398795 -0.312381E-05 0.141E-03 0.02 6.5 T 12 -206.6398792 0.258600E-06 0.167E-03 0.02 5.5 T 13 -206.6398796 -0.382418E-06 0.617E-04 0.02 14.9 T 14 -206.6398796 0.135223E-07 0.793E-04 0.02 11.6 T SCC iter. ... 0 min, 0.269 sec gradient ... 0 min, 0.072 sec * total energy : -203.9069167 Eh change -0.7307754E-03 Eh gradient norm : 0.0089827 Eh/α predicted -0.6330936E-03 ( -13.37%) displ. norm : 0.7417666 α lambda -0.9317595E-03 maximum displ.: 0.3185393 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -206.6387030 -0.206639E+03 0.316E-01 0.03 0.0 T 2 -206.6133099 0.253932E-01 0.750E-01 0.08 1.0 T 3 -206.6206154 -0.730554E-02 0.377E-01 0.08 1.0 T 4 -206.6396381 -0.190227E-01 0.622E-02 0.02 1.0 T 5 -206.6384595 0.117861E-02 0.106E-01 0.01 1.0 T 6 -206.6373865 0.107301E-02 0.143E-01 0.00 1.0 T 7 -206.6391273 -0.174073E-02 0.595E-02 0.03 1.0 T 8 -206.6395621 -0.434871E-03 0.410E-02 0.02 1.0 T 9 -206.6397237 -0.161548E-03 0.995E-03 0.02 1.0 T 10 -206.6397322 -0.854003E-05 0.232E-03 0.02 3.9 T 11 -206.6397325 -0.324355E-06 0.184E-03 0.02 5.0 T 12 -206.6397325 0.831969E-08 0.144E-03 0.02 6.4 T 13 -206.6397327 -0.173683E-06 0.119E-03 0.02 7.7 T 14 -206.6397328 -0.943746E-07 0.586E-04 0.02 15.6 T 15 -206.6397328 0.947998E-08 0.462E-04 0.02 19.8 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.072 sec * total energy : -203.9077374 Eh change -0.8207288E-03 Eh gradient norm : 0.0114216 Eh/α predicted -0.7222176E-03 ( -12.00%) displ. norm : 0.7038139 α lambda -0.1039337E-02 maximum displ.: 0.3140751 α in ANC's #9, #8, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -206.6409066 -0.206641E+03 0.347E-01 0.03 0.0 T 2 -206.6010005 0.399061E-01 0.887E-01 0.16 1.0 T 3 -206.6202522 -0.192517E-01 0.390E-01 0.08 1.0 T 4 -206.6384874 -0.182352E-01 0.182E-01 0.02 1.0 T 5 -206.6413857 -0.289824E-02 0.100E-01 0.02 1.0 T 6 -206.6409841 0.401531E-03 0.998E-02 0.01 1.0 T 7 -206.6419579 -0.973761E-03 0.339E-02 0.02 1.0 T 8 -206.6418351 0.122826E-03 0.464E-02 0.01 1.0 T 9 -206.6420977 -0.262663E-03 0.101E-02 0.02 1.0 T 10 -206.6421028 -0.504748E-05 0.480E-03 0.02 1.9 T 11 -206.6421052 -0.238485E-05 0.198E-03 0.02 4.6 T 12 -206.6421055 -0.300303E-06 0.868E-04 0.02 10.6 T 13 -206.6421054 0.382748E-07 0.100E-03 0.02 9.1 T 14 -206.6421055 -0.704287E-07 0.488E-04 0.02 18.8 T SCC iter. ... 0 min, 0.270 sec gradient ... 0 min, 0.072 sec * total energy : -203.9086006 Eh change -0.8631213E-03 Eh gradient norm : 0.0136734 Eh/α predicted -0.7771006E-03 ( -9.97%) displ. norm : 0.6336085 α lambda -0.1055610E-02 maximum displ.: 0.2921074 α in ANC's #9, #8, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -206.6369371 -0.206637E+03 0.350E-01 0.04 0.0 T 2 -206.5886305 0.483066E-01 0.948E-01 0.18 1.0 T 3 -206.6072815 -0.186510E-01 0.448E-01 0.14 1.0 T 4 -206.6357030 -0.284215E-01 0.221E-01 0.01 1.0 T 5 -206.6384521 -0.274907E-02 0.116E-01 0.01 1.0 T 6 -206.6354050 0.304705E-02 0.184E-01 0.05 1.0 T 7 -206.6394127 -0.400768E-02 0.342E-02 0.01 1.0 T 8 -206.6394217 -0.897355E-05 0.372E-02 0.02 1.0 T 9 -206.6395683 -0.146602E-03 0.107E-02 0.01 1.0 T 10 -206.6395788 -0.104667E-04 0.237E-03 0.02 3.9 T 11 -206.6395775 0.123689E-05 0.394E-03 0.02 2.3 T 12 -206.6395792 -0.167553E-05 0.138E-03 0.02 6.7 T 13 -206.6395793 -0.119300E-06 0.676E-04 0.02 13.6 T 14 -206.6395794 -0.496281E-07 0.212E-04 0.02 43.3 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.072 sec * total energy : -203.9094310 Eh change -0.8304509E-03 Eh gradient norm : 0.0137067 Eh/α predicted -0.7396991E-03 ( -10.93%) displ. norm : 0.5465830 α lambda -0.1185266E-02 maximum displ.: 0.2355915 α in ANC's #9, #12, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -206.6482428 -0.206648E+03 0.305E-01 0.04 0.0 T 2 -206.6181734 0.300694E-01 0.822E-01 0.05 1.0 T 3 -206.6209394 -0.276600E-02 0.450E-01 0.13 1.0 T 4 -206.6454871 -0.245477E-01 0.229E-01 0.03 1.0 T 5 -206.6427480 0.273915E-02 0.289E-01 0.06 1.0 T 6 -206.6518409 -0.909286E-02 0.977E-02 0.02 1.0 T 7 -206.6525557 -0.714802E-03 0.350E-02 0.02 1.0 T 8 -206.6523094 0.246209E-03 0.549E-02 0.02 1.0 T 9 -206.6525720 -0.262553E-03 0.115E-02 0.02 1.0 T 10 -206.6525889 -0.168851E-04 0.289E-03 0.02 3.2 T 11 -206.6525889 0.167379E-07 0.245E-03 0.02 3.7 T 12 -206.6525893 -0.474500E-06 0.157E-03 0.02 5.8 T 13 -206.6525894 -0.439864E-07 0.129E-03 0.02 7.1 T 14 -206.6525896 -0.188104E-06 0.187E-04 0.02 48.9 T 15 -206.6525896 -0.109966E-08 0.135E-04 0.02 67.9 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.072 sec * total energy : -203.9100534 Eh change -0.6224313E-03 Eh gradient norm : 0.0144046 Eh/α predicted -0.7696847E-03 ( 23.66%) displ. norm : 0.5665543 α lambda -0.1029967E-02 maximum displ.: 0.2579808 α in ANC's #9, #8, #5, ... * RMSD in coord.: 0.7231335 α energy gain -0.3197937E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0008784093812778E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010065 0.010136 0.010228 0.010328 0.010340 0.010429 0.010561 0.010620 0.010730 0.010893 0.010916 Highest eigenvalues 2.181512 2.182758 2.209266 2.337009 2.339441 2.347359 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -206.6370978 -0.206637E+03 0.266E-01 0.04 0.0 T 2 -206.5823047 0.547931E-01 0.870E-01 0.29 1.0 T 3 -206.6303742 -0.480695E-01 0.283E-01 0.04 1.0 T 4 -206.6352810 -0.490681E-02 0.194E-01 0.02 1.0 T 5 -206.6374250 -0.214404E-02 0.140E-01 0.02 1.0 T 6 -206.6370845 0.340473E-03 0.128E-01 0.04 1.0 T 7 -206.6389333 -0.184876E-02 0.714E-02 0.03 1.0 T 8 -206.6395296 -0.596273E-03 0.381E-02 0.03 1.0 T 9 -206.6397332 -0.203634E-03 0.121E-02 0.02 1.0 T 10 -206.6397486 -0.153499E-04 0.166E-03 0.02 5.5 T 11 -206.6397480 0.585072E-06 0.279E-03 0.02 3.3 T 12 -206.6397487 -0.750227E-06 0.110E-03 0.02 8.4 T 13 -206.6397489 -0.143736E-06 0.279E-04 0.02 32.9 T 14 -206.6397489 -0.881039E-08 0.122E-04 0.02 74.9 T SCC iter. ... 0 min, 0.270 sec gradient ... 0 min, 0.071 sec * total energy : -203.9106405 Eh change -0.5870742E-03 Eh gradient norm : 0.0113106 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1155333 α lambda -0.3537057E-03 maximum displ.: 0.0584411 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -206.6448416 -0.206645E+03 0.328E-02 0.01 0.0 T 2 -206.6363991 0.844249E-02 0.228E-01 0.06 1.0 T 3 -206.6449114 -0.851233E-02 0.296E-02 0.02 1.0 T 4 -206.6448155 0.958942E-04 0.295E-02 0.02 1.0 T 5 -206.6447415 0.740058E-04 0.475E-02 0.01 1.0 T 6 -206.6449244 -0.182909E-03 0.985E-03 0.02 1.0 T 7 -206.6449298 -0.536595E-05 0.325E-03 0.02 2.8 T 8 -206.6449304 -0.605365E-06 0.167E-03 0.02 5.5 T 9 -206.6449305 -0.129822E-06 0.593E-04 0.02 15.5 T 10 -206.6449305 -0.116790E-07 0.327E-04 0.02 28.1 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9109226 Eh change -0.2820814E-03 Eh gradient norm : 0.0052624 Eh/α predicted -0.1792149E-03 ( -36.47%) displ. norm : 0.2999944 α lambda -0.5030618E-03 maximum displ.: 0.1533690 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -206.6499474 -0.206650E+03 0.447E-02 0.01 0.0 T 2 -206.6466205 0.332695E-02 0.160E-01 0.05 1.0 T 3 -206.6490981 -0.247768E-02 0.807E-02 0.00 1.0 T 4 -206.6498168 -0.718667E-03 0.439E-02 0.02 1.0 T 5 -206.6493473 0.469516E-03 0.693E-02 0.03 1.0 T 6 -206.6499786 -0.631314E-03 0.965E-03 0.02 1.0 T 7 -206.6499831 -0.449803E-05 0.418E-03 0.02 2.2 T 8 -206.6499844 -0.129406E-05 0.122E-03 0.02 7.5 T 9 -206.6499845 -0.989594E-07 0.847E-04 0.02 10.8 T 10 -206.6499845 -0.355285E-07 0.404E-04 0.02 22.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9112732 Eh change -0.3505808E-03 Eh gradient norm : 0.0054541 Eh/α predicted -0.2741767E-03 ( -21.79%) displ. norm : 0.3159037 α lambda -0.3071782E-03 maximum displ.: 0.1592274 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -206.6495974 -0.206650E+03 0.458E-02 0.02 0.0 T 2 -206.6395610 0.100364E-01 0.266E-01 0.04 1.0 T 3 -206.6492845 -0.972348E-02 0.615E-02 0.03 1.0 T 4 -206.6495227 -0.238229E-03 0.460E-02 0.02 1.0 T 5 -206.6486366 0.886057E-03 0.918E-02 0.01 1.0 T 6 -206.6496741 -0.103743E-02 0.119E-02 0.02 1.0 T 7 -206.6496771 -0.306631E-05 0.556E-03 0.02 1.6 T 8 -206.6496788 -0.165458E-05 0.329E-03 0.02 2.8 T 9 -206.6496796 -0.780900E-06 0.228E-03 0.02 4.0 T 10 -206.6496801 -0.568172E-06 0.632E-04 0.02 14.5 T 11 -206.6496802 -0.487438E-07 0.289E-04 0.02 31.7 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.072 sec * total energy : -203.9115254 Eh change -0.2522225E-03 Eh gradient norm : 0.0083137 Eh/α predicted -0.1689170E-03 ( -33.03%) displ. norm : 0.4652424 α lambda -0.4134742E-03 maximum displ.: 0.2261175 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -206.6461815 -0.206646E+03 0.914E-02 0.03 0.0 T 2 -206.6136781 0.325034E-01 0.481E-01 0.10 1.0 T 3 -206.6410933 -0.274151E-01 0.246E-01 0.05 1.0 T 4 -206.6441183 -0.302504E-02 0.135E-01 0.04 1.0 T 5 -206.6462562 -0.213789E-02 0.588E-02 0.01 1.0 T 6 -206.6465743 -0.318159E-03 0.418E-02 0.02 1.0 T 7 -206.6466570 -0.826808E-04 0.169E-02 0.02 1.0 T 8 -206.6466732 -0.161289E-04 0.134E-02 0.02 1.0 T 9 -206.6466959 -0.227251E-04 0.474E-03 0.02 1.9 T 10 -206.6466987 -0.285169E-05 0.877E-04 0.02 10.5 T 11 -206.6466988 -0.464238E-07 0.480E-04 0.02 19.1 T 12 -206.6466988 -0.168883E-07 0.268E-04 0.02 34.2 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.072 sec * total energy : -203.9118652 Eh change -0.3398534E-03 Eh gradient norm : 0.0088375 Eh/α predicted -0.2514874E-03 ( -26.00%) displ. norm : 0.5295249 α lambda -0.4390041E-03 maximum displ.: 0.2550764 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -206.6414908 -0.206641E+03 0.139E-01 0.04 0.0 T 2 -206.5933158 0.481750E-01 0.630E-01 0.18 1.0 T 3 -206.6335975 -0.402817E-01 0.319E-01 0.06 1.0 T 4 -206.6384036 -0.480613E-02 0.176E-01 0.05 1.0 T 5 -206.6413733 -0.296964E-02 0.933E-02 0.01 1.0 T 6 -206.6426181 -0.124483E-02 0.422E-02 0.02 1.0 T 7 -206.6424667 0.151342E-03 0.405E-02 0.03 1.0 T 8 -206.6426794 -0.212644E-03 0.219E-02 0.02 1.0 T 9 -206.6427395 -0.600969E-04 0.844E-03 0.02 1.1 T 10 -206.6427479 -0.842581E-05 0.198E-03 0.02 4.6 T 11 -206.6427483 -0.416547E-06 0.891E-04 0.02 10.3 T 12 -206.6427484 -0.510726E-07 0.546E-04 0.02 16.8 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.072 sec * total energy : -203.9122169 Eh change -0.3516499E-03 Eh gradient norm : 0.0082437 Eh/α predicted -0.2810519E-03 ( -20.08%) displ. norm : 0.5216071 α lambda -0.4404422E-03 maximum displ.: 0.2503791 α in ANC's #11, #4, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -206.6395688 -0.206640E+03 0.159E-01 0.04 0.0 T 2 -206.5891937 0.503751E-01 0.655E-01 0.19 1.0 T 3 -206.6242932 -0.350995E-01 0.435E-01 0.07 1.0 T 4 -206.6367326 -0.124394E-01 0.174E-01 0.05 1.0 T 5 -206.6392836 -0.255101E-02 0.107E-01 0.01 1.0 T 6 -206.6411009 -0.181728E-02 0.374E-02 0.02 1.0 T 7 -206.6407012 0.399698E-03 0.525E-02 0.03 1.0 T 8 -206.6410268 -0.325573E-03 0.320E-02 0.03 1.0 T 9 -206.6411665 -0.139692E-03 0.861E-03 0.02 1.1 T 10 -206.6411755 -0.898471E-05 0.222E-03 0.02 4.1 T 11 -206.6411760 -0.510598E-06 0.975E-04 0.02 9.4 T 12 -206.6411761 -0.797833E-07 0.570E-04 0.02 16.1 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.071 sec * total energy : -203.9125718 Eh change -0.3548608E-03 Eh gradient norm : 0.0073050 Eh/α predicted -0.2801894E-03 ( -21.04%) displ. norm : 0.5155762 α lambda -0.4200358E-03 maximum displ.: 0.2505930 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -206.6407254 -0.206641E+03 0.167E-01 0.04 0.0 T 2 -206.5883416 0.523838E-01 0.678E-01 0.20 1.0 T 3 -206.6258302 -0.374886E-01 0.433E-01 0.07 1.0 T 4 -206.6368360 -0.110057E-01 0.197E-01 0.05 1.0 T 5 -206.6405972 -0.376119E-02 0.104E-01 0.01 1.0 T 6 -206.6423083 -0.171109E-02 0.374E-02 0.02 1.0 T 7 -206.6419088 0.399457E-03 0.527E-02 0.03 1.0 T 8 -206.6422261 -0.317313E-03 0.334E-02 0.03 1.0 T 9 -206.6423760 -0.149828E-03 0.809E-03 0.02 1.1 T 10 -206.6423830 -0.701821E-05 0.272E-03 0.02 3.4 T 11 -206.6423838 -0.817226E-06 0.114E-03 0.02 8.0 T 12 -206.6423839 -0.954616E-07 0.674E-04 0.02 13.6 T 13 -206.6423839 -0.771337E-08 0.623E-04 0.02 14.7 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.072 sec * total energy : -203.9129050 Eh change -0.3332098E-03 Eh gradient norm : 0.0071490 Eh/α predicted -0.2658448E-03 ( -20.22%) displ. norm : 0.5396857 α lambda -0.3563244E-03 maximum displ.: 0.2687671 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -206.6423221 -0.206642E+03 0.152E-01 0.04 0.0 T 2 -206.5933529 0.489693E-01 0.636E-01 0.16 1.0 T 3 -206.6221483 -0.287955E-01 0.495E-01 0.08 1.0 T 4 -206.6393194 -0.171710E-01 0.172E-01 0.04 1.0 T 5 -206.6422629 -0.294354E-02 0.969E-02 0.01 1.0 T 6 -206.6433807 -0.111775E-02 0.630E-02 0.02 1.0 T 7 -206.6433020 0.786478E-04 0.522E-02 0.03 1.0 T 8 -206.6435993 -0.297279E-03 0.334E-02 0.03 1.0 T 9 -206.6437539 -0.154582E-03 0.633E-03 0.02 1.4 T 10 -206.6437574 -0.349663E-05 0.300E-03 0.02 3.1 T 11 -206.6437584 -0.101683E-05 0.101E-03 0.02 9.1 T 12 -206.6437585 -0.396461E-07 0.888E-04 0.02 10.3 T 13 -206.6437585 -0.360367E-07 0.628E-04 0.02 14.6 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.072 sec * total energy : -203.9131875 Eh change -0.2825508E-03 Eh gradient norm : 0.0071089 Eh/α predicted -0.2300556E-03 ( -18.58%) displ. norm : 0.4705681 α lambda -0.3021144E-03 maximum displ.: 0.2506830 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -206.6467878 -0.206647E+03 0.120E-01 0.03 0.0 T 2 -206.6120540 0.347339E-01 0.516E-01 0.09 1.0 T 3 -206.6277332 -0.156792E-01 0.466E-01 0.07 1.0 T 4 -206.6451700 -0.174368E-01 0.128E-01 0.04 1.0 T 5 -206.6467385 -0.156849E-02 0.819E-02 0.01 1.0 T 6 -206.6471001 -0.361660E-03 0.767E-02 0.02 1.0 T 7 -206.6474267 -0.326539E-03 0.447E-02 0.03 1.0 T 8 -206.6476471 -0.220454E-03 0.235E-02 0.03 1.0 T 9 -206.6477271 -0.799875E-04 0.435E-03 0.02 2.1 T 10 -206.6477292 -0.209783E-05 0.135E-03 0.02 6.8 T 11 -206.6477293 -0.865854E-07 0.102E-03 0.02 8.9 T 12 -206.6477293 -0.549908E-07 0.814E-04 0.02 11.3 T 13 -206.6477294 -0.428878E-07 0.443E-04 0.02 20.7 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.073 sec * total energy : -203.9134053 Eh change -0.2177377E-03 Eh gradient norm : 0.0052878 Eh/α predicted -0.1845074E-03 ( -15.26%) displ. norm : 0.5512307 α lambda -0.2644120E-03 maximum displ.: 0.2827228 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -206.6433917 -0.206643E+03 0.121E-01 0.04 0.0 T 2 -206.6128292 0.305625E-01 0.477E-01 0.08 1.0 T 3 -206.6219671 -0.913794E-02 0.494E-01 0.08 1.0 T 4 -206.6431972 -0.212301E-01 0.989E-02 0.03 1.0 T 5 -206.6432333 -0.360465E-04 0.916E-02 0.01 1.0 T 6 -206.6426916 0.541725E-03 0.125E-01 0.03 1.0 T 7 -206.6440968 -0.140524E-02 0.533E-02 0.03 1.0 T 8 -206.6444426 -0.345801E-03 0.253E-02 0.03 1.0 T 9 -206.6445317 -0.890606E-04 0.536E-03 0.02 1.7 T 10 -206.6445352 -0.351762E-05 0.161E-03 0.02 5.7 T 11 -206.6445352 -0.408771E-07 0.149E-03 0.02 6.2 T 12 -206.6445354 -0.161073E-06 0.112E-03 0.02 8.2 T 13 -206.6445355 -0.682327E-07 0.645E-04 0.02 14.2 T 14 -206.6445355 -0.580483E-07 0.210E-04 0.02 43.6 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.072 sec * total energy : -203.9135502 Eh change -0.1449581E-03 Eh gradient norm : 0.0083283 Eh/α predicted -0.1723783E-03 ( 18.92%) displ. norm : 0.2567276 α lambda -0.1984225E-03 maximum displ.: 0.1498865 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -206.6474714 -0.206647E+03 0.571E-02 0.02 0.0 T 2 -206.6292438 0.182275E-01 0.451E-01 0.05 1.0 T 3 -206.6455186 -0.162748E-01 0.119E-01 0.01 1.0 T 4 -206.6474185 -0.189987E-02 0.487E-02 0.03 1.0 T 5 -206.6475165 -0.980804E-04 0.475E-02 0.02 1.0 T 6 -206.6477469 -0.230318E-03 0.101E-02 0.02 1.0 T 7 -206.6477533 -0.643205E-05 0.465E-03 0.02 2.0 T 8 -206.6477542 -0.928411E-06 0.145E-03 0.02 6.3 T 9 -206.6477544 -0.141144E-06 0.649E-04 0.02 14.1 T 10 -206.6477543 0.402416E-07 0.869E-04 0.02 10.6 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9136923 Eh change -0.1420527E-03 Eh gradient norm : 0.0044971 Eh/α predicted -0.1057505E-03 ( -25.56%) displ. norm : 0.3102072 α lambda -0.1468136E-03 maximum displ.: 0.1812251 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -206.6478405 -0.206648E+03 0.608E-02 0.03 0.0 T 2 -206.6343880 0.134525E-01 0.331E-01 0.01 1.0 T 3 -206.6480077 -0.136197E-01 0.422E-02 0.02 1.0 T 4 -206.6478202 0.187548E-03 0.599E-02 0.02 1.0 T 5 -206.6477015 0.118672E-03 0.614E-02 0.03 1.0 T 6 -206.6481304 -0.428934E-03 0.297E-02 0.02 1.0 T 7 -206.6482078 -0.773863E-04 0.940E-03 0.02 1.0 T 8 -206.6482195 -0.117006E-04 0.279E-03 0.02 3.3 T 9 -206.6482201 -0.527613E-06 0.651E-04 0.02 14.1 T 10 -206.6482200 0.239136E-07 0.592E-04 0.02 15.5 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.071 sec * total energy : -203.9138112 Eh change -0.1188923E-03 Eh gradient norm : 0.0040394 Eh/α predicted -0.8047635E-04 ( -32.31%) displ. norm : 0.3978123 α lambda -0.1824720E-03 maximum displ.: 0.2329113 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -206.6471109 -0.206647E+03 0.844E-02 0.03 0.0 T 2 -206.6309695 0.161414E-01 0.371E-01 0.01 1.0 T 3 -206.6469400 -0.159704E-01 0.905E-02 0.02 1.0 T 4 -206.6454751 0.146485E-02 0.141E-01 0.01 1.0 T 5 -206.6473368 -0.186167E-02 0.642E-02 0.03 1.0 T 6 -206.6477060 -0.369183E-03 0.446E-02 0.02 1.0 T 7 -206.6478354 -0.129446E-03 0.119E-02 0.03 1.0 T 8 -206.6478555 -0.200959E-04 0.453E-03 0.02 2.0 T 9 -206.6478568 -0.126365E-05 0.241E-03 0.02 3.8 T 10 -206.6478571 -0.329722E-06 0.174E-03 0.02 5.3 T 11 -206.6478571 0.780759E-08 0.166E-03 0.02 5.5 T 12 -206.6478574 -0.318954E-06 0.426E-04 0.02 21.5 T 13 -206.6478574 -0.157642E-07 0.193E-04 0.02 47.5 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.071 sec * total energy : -203.9139559 Eh change -0.1447655E-03 Eh gradient norm : 0.0043995 Eh/α predicted -0.1056756E-03 ( -27.00%) displ. norm : 0.4481512 α lambda -0.1787004E-03 maximum displ.: 0.2639183 α in ANC's #4, #1, #18, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -206.6454273 -0.206645E+03 0.100E-01 0.04 0.0 T 2 -206.6180924 0.273349E-01 0.417E-01 0.06 1.0 T 3 -206.6283226 -0.102302E-01 0.448E-01 0.08 1.0 T 4 -206.6460007 -0.176781E-01 0.751E-02 0.02 1.0 T 5 -206.6463467 -0.345986E-03 0.541E-02 0.02 1.0 T 6 -206.6461177 0.228960E-03 0.646E-02 0.03 1.0 T 7 -206.6465064 -0.388704E-03 0.204E-02 0.03 1.0 T 8 -206.6465727 -0.662891E-04 0.472E-03 0.02 1.9 T 9 -206.6465748 -0.204351E-05 0.258E-03 0.02 3.5 T 10 -206.6465751 -0.351930E-06 0.178E-03 0.02 5.1 T 11 -206.6465753 -0.127064E-06 0.142E-03 0.02 6.4 T 12 -206.6465754 -0.150904E-06 0.835E-04 0.02 11.0 T 13 -206.6465755 -0.759313E-07 0.221E-04 0.02 41.5 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.072 sec * total energy : -203.9140928 Eh change -0.1369123E-03 Eh gradient norm : 0.0049945 Eh/α predicted -0.1072992E-03 ( -21.63%) displ. norm : 0.3900340 α lambda -0.1508444E-03 maximum displ.: 0.2296387 α in ANC's #4, #1, #18, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -206.6457315 -0.206646E+03 0.968E-02 0.04 0.0 T 2 -206.6142932 0.314383E-01 0.438E-01 0.07 1.0 T 3 -206.6305275 -0.162344E-01 0.437E-01 0.07 1.0 T 4 -206.6466459 -0.161184E-01 0.498E-02 0.02 1.0 T 5 -206.6466185 0.274218E-04 0.345E-02 0.02 1.0 T 6 -206.6460480 0.570474E-03 0.706E-02 0.03 1.0 T 7 -206.6465620 -0.513933E-03 0.292E-02 0.03 1.0 T 8 -206.6466605 -0.985712E-04 0.115E-02 0.02 1.0 T 9 -206.6466754 -0.148264E-04 0.318E-03 0.02 2.9 T 10 -206.6466765 -0.113830E-05 0.149E-03 0.02 6.1 T 11 -206.6466767 -0.234996E-06 0.354E-04 0.02 25.9 T 12 -206.6466767 0.376720E-07 0.603E-04 0.02 15.2 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.072 sec * total energy : -203.9142069 Eh change -0.1140931E-03 Eh gradient norm : 0.0048399 Eh/α predicted -0.8689850E-04 ( -23.84%) displ. norm : 0.4122436 α lambda -0.1491435E-03 maximum displ.: 0.2464431 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -206.6450059 -0.206645E+03 0.983E-02 0.04 0.0 T 2 -206.6034627 0.415432E-01 0.505E-01 0.11 1.0 T 3 -206.6315269 -0.280642E-01 0.427E-01 0.06 1.0 T 4 -206.6457686 -0.142416E-01 0.654E-02 0.03 1.0 T 5 -206.6458918 -0.123182E-03 0.426E-02 0.02 1.0 T 6 -206.6456754 0.216382E-03 0.531E-02 0.03 1.0 T 7 -206.6459341 -0.258773E-03 0.270E-02 0.03 1.0 T 8 -206.6460233 -0.891105E-04 0.821E-03 0.02 1.1 T 9 -206.6460304 -0.716359E-05 0.257E-03 0.02 3.6 T 10 -206.6460312 -0.802619E-06 0.108E-03 0.03 8.5 T 11 -206.6460313 -0.419787E-07 0.839E-04 0.03 10.9 T 12 -206.6460313 -0.596391E-07 0.400E-04 0.03 22.9 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.071 sec * total energy : -203.9143147 Eh change -0.1078068E-03 Eh gradient norm : 0.0047567 Eh/α predicted -0.8724675E-04 ( -19.07%) displ. norm : 0.3655932 α lambda -0.1671778E-03 maximum displ.: 0.2049287 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -206.6476632 -0.206648E+03 0.868E-02 0.04 0.0 T 2 -206.6059289 0.417344E-01 0.509E-01 0.11 1.0 T 3 -206.6451478 -0.392190E-01 0.231E-01 0.04 1.0 T 4 -206.6457579 -0.610099E-03 0.149E-01 0.04 1.0 T 5 -206.6479997 -0.224181E-02 0.542E-02 0.03 1.0 T 6 -206.6482578 -0.258038E-03 0.226E-02 0.03 1.0 T 7 -206.6482689 -0.111516E-04 0.695E-03 0.03 1.3 T 8 -206.6482706 -0.161782E-05 0.488E-03 0.03 1.9 T 9 -206.6482720 -0.142753E-05 0.115E-03 0.03 8.0 T 10 -206.6482721 -0.831661E-07 0.588E-04 0.03 15.6 T 11 -206.6482721 -0.142151E-07 0.381E-04 0.03 24.1 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.072 sec * total energy : -203.9144195 Eh change -0.1048065E-03 Eh gradient norm : 0.0051109 Eh/α predicted -0.9476231E-04 ( -9.58%) displ. norm : 0.3608102 α lambda -0.1268552E-03 maximum displ.: 0.2140167 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -206.6465763 -0.206647E+03 0.645E-02 0.03 0.0 T 2 -206.6190932 0.274830E-01 0.405E-01 0.07 1.0 T 3 -206.6447421 -0.256489E-01 0.185E-01 0.04 1.0 T 4 -206.6458870 -0.114485E-02 0.993E-02 0.03 1.0 T 5 -206.6465394 -0.652434E-03 0.598E-02 0.03 1.0 T 6 -206.6468484 -0.309009E-03 0.244E-02 0.02 1.0 T 7 -206.6469004 -0.520270E-04 0.805E-03 0.03 1.1 T 8 -206.6469068 -0.638106E-05 0.271E-03 0.02 3.4 T 9 -206.6469065 0.299635E-06 0.227E-03 0.02 4.0 T 10 -206.6469070 -0.462804E-06 0.845E-04 0.03 10.8 T 11 -206.6469070 -0.308306E-07 0.656E-04 0.03 14.0 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.072 sec * total energy : -203.9145167 Eh change -0.9719679E-04 Eh gradient norm : 0.0058838 Eh/α predicted -0.7168594E-04 ( -26.25%) displ. norm : 0.3781409 α lambda -0.2259712E-03 maximum displ.: 0.1789177 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -206.6508273 -0.206651E+03 0.554E-02 0.02 0.0 T 2 -206.6475990 0.322834E-02 0.158E-01 0.04 1.0 T 3 -206.6498358 -0.223685E-02 0.121E-01 0.02 1.0 T 4 -206.6506084 -0.772625E-03 0.522E-02 0.03 1.0 T 5 -206.6459166 0.469184E-02 0.186E-01 0.02 1.0 T 6 -206.6508081 -0.489150E-02 0.266E-02 0.03 1.0 T 7 -206.6508782 -0.700570E-04 0.749E-03 0.03 1.2 T 8 -206.6508815 -0.336099E-05 0.418E-03 0.02 2.2 T 9 -206.6508831 -0.158463E-05 0.157E-03 0.02 5.8 T 10 -206.6508832 -0.105423E-06 0.992E-04 0.02 9.2 T 11 -206.6508832 0.200890E-07 0.952E-04 0.02 9.6 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.072 sec * total energy : -203.9146248 Eh change -0.1080374E-03 Eh gradient norm : 0.0095979 Eh/α predicted -0.1291452E-03 ( 19.54%) displ. norm : 0.4274455 α lambda -0.2372593E-03 maximum displ.: 0.2385562 α in ANC's #4, #1, #55, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -206.6457637 -0.206646E+03 0.629E-02 0.03 0.0 T 2 -206.6369755 0.878817E-02 0.271E-01 0.01 1.0 T 3 -206.6446290 -0.765350E-02 0.100E-01 0.04 1.0 T 4 -206.6452695 -0.640467E-03 0.708E-02 0.01 1.0 T 5 -206.6442473 0.102218E-02 0.132E-01 0.03 1.0 T 6 -206.6458790 -0.163165E-02 0.233E-02 0.02 1.0 T 7 -206.6458981 -0.191478E-04 0.527E-03 0.03 1.7 T 8 -206.6458917 0.642091E-05 0.829E-03 0.03 1.1 T 9 -206.6458970 -0.529601E-05 0.516E-03 0.02 1.8 T 10 -206.6458999 -0.289367E-05 0.102E-03 0.02 9.0 T 11 -206.6459000 -0.932642E-07 0.427E-04 0.02 21.5 T 12 -206.6459000 -0.297072E-08 0.277E-04 0.02 33.1 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.071 sec * total energy : -203.9147446 Eh change -0.1198270E-03 Eh gradient norm : 0.0074843 Eh/α predicted -0.1403099E-03 ( 17.09%) displ. norm : 0.1074360 α lambda -0.1070962E-03 maximum displ.: 0.0502778 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -206.6468739 -0.206647E+03 0.218E-02 0.02 0.0 T 2 -206.6444774 0.239650E-02 0.127E-01 0.03 1.0 T 3 -206.6468781 -0.240072E-02 0.307E-02 0.02 1.0 T 4 -206.6468837 -0.563491E-05 0.138E-02 0.02 1.0 T 5 -206.6465583 0.325417E-03 0.553E-02 0.03 1.0 T 6 -206.6468882 -0.329867E-03 0.111E-02 0.02 1.0 T 7 -206.6468985 -0.102894E-04 0.422E-03 0.03 2.2 T 8 -206.6469003 -0.178533E-05 0.153E-03 0.02 6.0 T 9 -206.6469004 -0.156451E-06 0.560E-04 0.02 16.4 T 10 -206.6469004 0.378651E-07 0.784E-04 0.02 11.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9148278 Eh change -0.8323649E-04 Eh gradient norm : 0.0047942 Eh/α predicted -0.5416668E-04 ( -34.92%) displ. norm : 0.3680557 α lambda -0.1533872E-03 maximum displ.: 0.1891488 α in ANC's #1, #4, #7, ... * RMSD in coord.: 0.6735438 α energy gain -0.4774406E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005156784555614E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010076 0.010132 0.010250 0.010321 0.010410 0.010457 0.010562 0.010622 0.010745 0.010810 0.010865 Highest eigenvalues 2.178514 2.179878 2.214937 2.343274 2.343588 2.350483 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -206.6474714 -0.206647E+03 0.445E-02 0.02 0.0 T 2 -206.6462198 0.125159E-02 0.122E-01 0.03 1.0 T 3 -206.6467179 -0.498124E-03 0.103E-01 0.03 1.0 T 4 -206.6474834 -0.765551E-03 0.273E-02 0.03 1.0 T 5 -206.6463834 0.110007E-02 0.849E-02 0.01 1.0 T 6 -206.6474171 -0.103378E-02 0.235E-02 0.03 1.0 T 7 -206.6474888 -0.716617E-04 0.685E-03 0.02 1.3 T 8 -206.6474924 -0.358091E-05 0.244E-03 0.02 3.7 T 9 -206.6474929 -0.546091E-06 0.105E-03 0.02 8.7 T 10 -206.6474930 -0.419460E-07 0.488E-04 0.02 18.8 T 11 -206.6474930 0.130474E-07 0.523E-04 0.02 17.5 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.072 sec * total energy : -203.9149288 Eh change -0.1009693E-03 Eh gradient norm : 0.0036765 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0443666 α lambda -0.4561901E-04 maximum displ.: 0.0154777 α in ANC's #5, #23, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -206.6492435 -0.206649E+03 0.132E-02 0.03 0.0 T 2 -206.6471928 0.205077E-02 0.110E-01 0.01 1.0 T 3 -206.6492285 -0.203577E-02 0.215E-02 0.03 1.0 T 4 -206.6492189 0.963203E-05 0.202E-02 0.03 1.0 T 5 -206.6492508 -0.318897E-04 0.102E-02 0.03 1.0 T 6 -206.6492594 -0.862686E-05 0.152E-03 0.02 6.0 T 7 -206.6492595 -0.136325E-06 0.104E-03 0.02 8.8 T 8 -206.6492596 -0.342697E-07 0.311E-04 0.02 29.4 T 9 -206.6492596 0.542758E-08 0.288E-04 0.02 31.8 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.072 sec * total energy : -203.9149667 Eh change -0.3790352E-04 Eh gradient norm : 0.0015479 Eh/α predicted -0.2332036E-04 ( -38.47%) displ. norm : 0.2191951 α lambda -0.9240836E-04 maximum displ.: 0.0806635 α in ANC's #5, #23, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -206.6519811 -0.206652E+03 0.544E-02 0.03 0.0 T 2 -206.6240506 0.279306E-01 0.413E-01 0.07 1.0 T 3 -206.6501401 -0.260896E-01 0.163E-01 0.04 1.0 T 4 -206.6521720 -0.203190E-02 0.387E-02 0.03 1.0 T 5 -206.6523053 -0.133288E-03 0.241E-02 0.03 1.0 T 6 -206.6522500 0.553242E-04 0.256E-02 0.02 1.0 T 7 -206.6523066 -0.566268E-04 0.117E-02 0.03 1.0 T 8 -206.6523219 -0.152293E-04 0.203E-03 0.03 4.5 T 9 -206.6523223 -0.394974E-06 0.712E-04 0.03 12.9 T 10 -206.6523222 0.135557E-07 0.524E-04 0.03 17.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.071 sec * total energy : -203.9150491 Eh change -0.8234695E-04 Eh gradient norm : 0.0047245 Eh/α predicted -0.4719172E-04 ( -42.69%) displ. norm : 0.1429134 α lambda -0.6381300E-04 maximum displ.: 0.0541545 α in ANC's #5, #13, #23, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -206.6514658 -0.206651E+03 0.268E-02 0.03 0.0 T 2 -206.6428805 0.858528E-02 0.230E-01 0.02 1.0 T 3 -206.6514184 -0.853793E-02 0.355E-02 0.03 1.0 T 4 -206.6513046 0.113830E-03 0.462E-02 0.03 1.0 T 5 -206.6515238 -0.219172E-03 0.136E-02 0.03 1.0 T 6 -206.6515260 -0.220670E-05 0.869E-03 0.03 1.1 T 7 -206.6515313 -0.530200E-05 0.237E-03 0.03 3.9 T 8 -206.6515316 -0.352004E-06 0.145E-03 0.03 6.3 T 9 -206.6515318 -0.171652E-06 0.369E-04 0.03 24.8 T 10 -206.6515318 0.209400E-08 0.268E-04 0.03 34.2 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.071 sec * total energy : -203.9151084 Eh change -0.5935877E-04 Eh gradient norm : 0.0046024 Eh/α predicted -0.3291298E-04 ( -44.55%) displ. norm : 0.5433121 α lambda -0.2392811E-03 maximum displ.: 0.2076375 α in ANC's #5, #13, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -206.6447909 -0.206645E+03 0.886E-02 0.04 0.0 T 2 -206.6063597 0.384312E-01 0.510E-01 0.10 1.0 T 3 -206.6418725 -0.355128E-01 0.190E-01 0.04 1.0 T 4 -206.6433241 -0.145159E-02 0.121E-01 0.04 1.0 T 5 -206.6443403 -0.101619E-02 0.925E-02 0.02 1.0 T 6 -206.6452289 -0.888578E-03 0.328E-02 0.03 1.0 T 7 -206.6452886 -0.597759E-04 0.781E-03 0.03 1.2 T 8 -206.6452957 -0.702570E-05 0.323E-03 0.03 2.8 T 9 -206.6452959 -0.206772E-06 0.152E-03 0.03 6.0 T 10 -206.6452959 -0.335376E-08 0.118E-03 0.03 7.8 T 11 -206.6452959 -0.753406E-07 0.623E-04 0.03 14.7 T 12 -206.6452959 0.795120E-08 0.531E-04 0.03 17.2 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.071 sec * total energy : -203.9151875 Eh change -0.7909005E-04 Eh gradient norm : 0.0088726 Eh/α predicted -0.1550624E-03 ( 96.06%) displ. norm : 0.1460985 α lambda -0.1546932E-03 maximum displ.: 0.0451767 α in ANC's #23, #19, #13, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -206.6480725 -0.206648E+03 0.306E-02 0.02 0.0 T 2 -206.6422580 0.581448E-02 0.185E-01 0.05 1.0 T 3 -206.6480563 -0.579832E-02 0.316E-02 0.02 1.0 T 4 -206.6478776 0.178696E-03 0.584E-02 0.02 1.0 T 5 -206.6481093 -0.231672E-03 0.263E-02 0.03 1.0 T 6 -206.6481505 -0.411362E-04 0.712E-03 0.03 1.3 T 7 -206.6481512 -0.758020E-06 0.519E-03 0.03 1.8 T 8 -206.6481536 -0.243038E-05 0.155E-03 0.03 5.9 T 9 -206.6481537 -0.164139E-07 0.142E-03 0.03 6.5 T 10 -206.6481539 -0.201167E-06 0.492E-04 0.03 18.6 T 11 -206.6481539 -0.234204E-07 0.132E-04 0.03 69.5 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.072 sec * total energy : -203.9152595 Eh change -0.7196119E-04 Eh gradient norm : 0.0025262 Eh/α predicted -0.7900108E-04 ( 9.78%) displ. norm : 0.1287915 α lambda -0.4950052E-04 maximum displ.: 0.0626225 α in ANC's #5, #12, #13, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -206.6479006 -0.206648E+03 0.167E-02 0.03 0.0 T 2 -206.6476078 0.292804E-03 0.546E-02 0.03 1.0 T 3 -206.6478931 -0.285361E-03 0.195E-02 0.03 1.0 T 4 -206.6478648 0.283803E-04 0.186E-02 0.03 1.0 T 5 -206.6473891 0.475662E-03 0.564E-02 0.01 1.0 T 6 -206.6478996 -0.510497E-03 0.797E-03 0.03 1.2 T 7 -206.6479035 -0.389056E-05 0.186E-03 0.03 4.9 T 8 -206.6479035 -0.369437E-07 0.182E-03 0.03 5.0 T 9 -206.6479039 -0.335164E-06 0.260E-04 0.03 35.3 T 10 -206.6479038 0.430890E-08 0.261E-04 0.03 35.2 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.072 sec * total energy : -203.9153036 Eh change -0.4417907E-04 Eh gradient norm : 0.0021142 Eh/α predicted -0.2516323E-04 ( -43.04%) displ. norm : 0.4241063 α lambda -0.1469660E-03 maximum displ.: 0.2063482 α in ANC's #5, #12, #18, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -206.6465226 -0.206647E+03 0.548E-02 0.03 0.0 T 2 -206.6397590 0.676362E-02 0.272E-01 0.05 1.0 T 3 -206.6465406 -0.678156E-02 0.374E-02 0.03 1.0 T 4 -206.6458446 0.695916E-03 0.829E-02 0.02 1.0 T 5 -206.6461740 -0.329388E-03 0.527E-02 0.04 1.0 T 6 -206.6462458 -0.717545E-04 0.458E-02 0.02 1.0 T 7 -206.6465801 -0.334344E-03 0.398E-03 0.03 2.3 T 8 -206.6465776 0.254013E-05 0.665E-03 0.03 1.4 T 9 -206.6465820 -0.444092E-05 0.176E-03 0.03 5.2 T 10 -206.6465823 -0.253573E-06 0.112E-03 0.03 8.2 T 11 -206.6465824 -0.117818E-06 0.426E-04 0.03 21.5 T 12 -206.6465824 -0.166591E-07 0.104E-04 0.03 88.6 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.072 sec * total energy : -203.9154076 Eh change -0.1039231E-03 Eh gradient norm : 0.0044445 Eh/α predicted -0.8671979E-04 ( -16.55%) displ. norm : 0.2885367 α lambda -0.9263749E-04 maximum displ.: 0.1550975 α in ANC's #5, #12, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -206.6468595 -0.206647E+03 0.435E-02 0.02 0.0 T 2 -206.6384257 0.843375E-02 0.307E-01 0.04 1.0 T 3 -206.6468270 -0.840124E-02 0.328E-02 0.03 1.0 T 4 -206.6433124 0.351459E-02 0.146E-01 0.01 1.0 T 5 -206.6464176 -0.310521E-02 0.678E-02 0.03 1.0 T 6 -206.6469342 -0.516619E-03 0.817E-03 0.03 1.1 T 7 -206.6469373 -0.311865E-05 0.317E-03 0.03 2.9 T 8 -206.6469377 -0.429914E-06 0.192E-03 0.03 4.8 T 9 -206.6469380 -0.288671E-06 0.925E-04 0.03 9.9 T 10 -206.6469381 -0.655745E-07 0.496E-04 0.03 18.5 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9154800 Eh change -0.7242050E-04 Eh gradient norm : 0.0049940 Eh/α predicted -0.5019058E-04 ( -30.70%) displ. norm : 0.2829315 α lambda -0.1198008E-03 maximum displ.: 0.1627386 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -206.6494165 -0.206649E+03 0.460E-02 0.02 0.0 T 2 -206.6415874 0.782902E-02 0.308E-01 0.05 1.0 T 3 -206.6494419 -0.785446E-02 0.313E-02 0.02 1.0 T 4 -206.6494602 -0.182557E-04 0.338E-02 0.03 1.0 T 5 -206.6493826 0.775281E-04 0.248E-02 0.02 1.0 T 6 -206.6494340 -0.513784E-04 0.175E-02 0.03 1.0 T 7 -206.6494834 -0.493483E-04 0.404E-03 0.03 2.3 T 8 -206.6494845 -0.112501E-05 0.117E-03 0.03 7.8 T 9 -206.6494845 -0.428442E-07 0.692E-04 0.03 13.2 T 10 -206.6494845 -0.112380E-07 0.464E-04 0.03 19.8 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.071 sec * total energy : -203.9155599 Eh change -0.7994308E-04 Eh gradient norm : 0.0036330 Eh/α predicted -0.6469644E-04 ( -19.07%) displ. norm : 0.4229599 α lambda -0.1002947E-03 maximum displ.: 0.2324721 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -206.6461423 -0.206646E+03 0.608E-02 0.03 0.0 T 2 -206.6368831 0.925925E-02 0.313E-01 0.03 1.0 T 3 -206.6461137 -0.923061E-02 0.496E-02 0.02 1.0 T 4 -206.6422234 0.389030E-02 0.159E-01 0.04 1.0 T 5 -206.6458821 -0.365869E-02 0.628E-02 0.02 1.0 T 6 -206.6462457 -0.363578E-03 0.977E-03 0.03 1.0 T 7 -206.6462480 -0.237000E-05 0.748E-03 0.03 1.2 T 8 -206.6462534 -0.533041E-05 0.165E-03 0.03 5.6 T 9 -206.6462536 -0.201892E-06 0.125E-03 0.03 7.4 T 10 -206.6462536 -0.820440E-07 0.504E-04 0.03 18.2 T 11 -206.6462536 0.334601E-07 0.602E-04 0.03 15.2 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.072 sec * total energy : -203.9155958 Eh change -0.3591292E-04 Eh gradient norm : 0.0060709 Eh/α predicted -0.5913808E-04 ( 64.67%) displ. norm : 0.0825054 α lambda -0.1060475E-03 maximum displ.: 0.0321678 α in ANC's #7, #5, #13, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -206.6496158 -0.206650E+03 0.271E-02 0.03 0.0 T 2 -206.6405185 0.909735E-02 0.259E-01 0.02 1.0 T 3 -206.6495823 -0.906387E-02 0.326E-02 0.03 1.0 T 4 -206.6491237 0.458602E-03 0.667E-02 0.02 1.0 T 5 -206.6496809 -0.557214E-03 0.996E-03 0.03 1.0 T 6 -206.6496853 -0.432909E-05 0.863E-03 0.03 1.1 T 7 -206.6496876 -0.231482E-05 0.306E-03 0.03 3.0 T 8 -206.6496881 -0.528537E-06 0.218E-03 0.03 4.2 T 9 -206.6496885 -0.351091E-06 0.299E-04 0.03 30.6 T 10 -206.6496885 0.331843E-08 0.284E-04 0.03 32.3 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.072 sec * total energy : -203.9156589 Eh change -0.6304724E-04 Eh gradient norm : 0.0019534 Eh/α predicted -0.5339744E-04 ( -15.31%) displ. norm : 0.2860359 α lambda -0.4036102E-04 maximum displ.: 0.1702169 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -206.6490926 -0.206649E+03 0.449E-02 0.03 0.0 T 2 -206.6418450 0.724760E-02 0.212E-01 0.01 1.0 T 3 -206.6485530 -0.670800E-02 0.713E-02 0.03 1.0 T 4 -206.6485322 0.208574E-04 0.894E-02 0.02 1.0 T 5 -206.6488897 -0.357504E-03 0.584E-02 0.03 1.0 T 6 -206.6491387 -0.248996E-03 0.185E-02 0.03 1.0 T 7 -206.6491653 -0.266704E-04 0.291E-03 0.03 3.2 T 8 -206.6491657 -0.346142E-06 0.211E-03 0.03 4.3 T 9 -206.6491660 -0.300129E-06 0.672E-04 0.03 13.6 T 10 -206.6491660 0.948404E-09 0.604E-04 0.03 15.2 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.071 sec * total energy : -203.9157020 Eh change -0.4308279E-04 Eh gradient norm : 0.0029013 Eh/α predicted -0.2091386E-04 ( -51.46%) displ. norm : 0.2052768 α lambda -0.5065478E-04 maximum displ.: 0.1189389 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -206.6491651 -0.206649E+03 0.297E-02 0.03 0.0 T 2 -206.6474959 0.166920E-02 0.106E-01 0.01 1.0 T 3 -206.6487005 -0.120459E-02 0.566E-02 0.04 1.0 T 4 -206.6490534 -0.352842E-03 0.390E-02 0.02 1.0 T 5 -206.6488032 0.250165E-03 0.666E-02 0.03 1.0 T 6 -206.6491778 -0.374586E-03 0.103E-02 0.03 1.0 T 7 -206.6491813 -0.347276E-05 0.221E-03 0.03 4.2 T 8 -206.6491816 -0.348755E-06 0.115E-03 0.03 8.0 T 9 -206.6491816 -0.405278E-07 0.481E-04 0.03 19.0 T 10 -206.6491816 -0.388653E-08 0.364E-04 0.03 25.2 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.072 sec * total energy : -203.9157417 Eh change -0.3977098E-04 Eh gradient norm : 0.0025950 Eh/α predicted -0.2639398E-04 ( -33.64%) displ. norm : 0.3849467 α lambda -0.8852388E-04 maximum displ.: 0.2156586 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -206.6475268 -0.206648E+03 0.574E-02 0.03 0.0 T 2 -206.6439972 0.352962E-02 0.217E-01 0.04 1.0 T 3 -206.6467181 -0.272088E-02 0.108E-01 0.02 1.0 T 4 -206.6474357 -0.717622E-03 0.412E-02 0.03 1.0 T 5 -206.6421188 0.531691E-02 0.179E-01 0.01 1.0 T 6 -206.6475347 -0.541586E-02 0.225E-02 0.03 1.0 T 7 -206.6475596 -0.249167E-04 0.569E-03 0.03 1.6 T 8 -206.6475618 -0.226056E-05 0.313E-03 0.03 2.9 T 9 -206.6475625 -0.683320E-06 0.103E-03 0.03 8.9 T 10 -206.6475626 -0.286069E-07 0.562E-04 0.03 16.3 T 11 -206.6475626 -0.127160E-07 0.311E-04 0.03 29.5 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.071 sec * total energy : -203.9157995 Eh change -0.5772922E-04 Eh gradient norm : 0.0039992 Eh/α predicted -0.5081859E-04 ( -11.97%) displ. norm : 0.2396637 α lambda -0.5913644E-04 maximum displ.: 0.1184596 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -206.6487600 -0.206649E+03 0.426E-02 0.02 0.0 T 2 -206.6445164 0.424363E-02 0.212E-01 0.03 1.0 T 3 -206.6483307 -0.381426E-02 0.753E-02 0.02 1.0 T 4 -206.6486416 -0.310974E-03 0.384E-02 0.02 1.0 T 5 -206.6478640 0.777597E-03 0.780E-02 0.04 1.0 T 6 -206.6488088 -0.944782E-03 0.129E-02 0.03 1.0 T 7 -206.6488108 -0.201454E-05 0.257E-03 0.03 3.6 T 8 -206.6488112 -0.401673E-06 0.211E-03 0.03 4.4 T 9 -206.6488115 -0.252549E-06 0.500E-04 0.03 18.3 T 10 -206.6488115 0.369326E-08 0.387E-04 0.03 23.7 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.072 sec * total energy : -203.9158414 Eh change -0.4193000E-04 Eh gradient norm : 0.0032189 Eh/α predicted -0.3126640E-04 ( -25.43%) displ. norm : 0.3613183 α lambda -0.6138952E-04 maximum displ.: 0.1994142 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -206.6470772 -0.206647E+03 0.727E-02 0.02 0.0 T 2 -206.6304094 0.166678E-01 0.462E-01 0.05 1.0 T 3 -206.6453793 -0.149699E-01 0.123E-01 0.05 1.0 T 4 -206.6455095 -0.130181E-03 0.106E-01 0.01 1.0 T 5 -206.6472140 -0.170453E-02 0.407E-02 0.03 1.0 T 6 -206.6472928 -0.787422E-04 0.251E-02 0.02 1.0 T 7 -206.6473426 -0.498815E-04 0.758E-03 0.03 1.2 T 8 -206.6473426 0.592154E-07 0.739E-03 0.03 1.2 T 9 -206.6473488 -0.617883E-05 0.135E-03 0.03 6.8 T 10 -206.6473489 -0.953127E-07 0.773E-04 0.03 11.9 T 11 -206.6473489 -0.515049E-07 0.399E-04 0.03 23.0 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.071 sec * total energy : -203.9158754 Eh change -0.3396911E-04 Eh gradient norm : 0.0033967 Eh/α predicted -0.3470153E-04 ( 2.16%) displ. norm : 0.1613182 α lambda -0.6775885E-04 maximum displ.: 0.0693468 α in ANC's #7, #4, #13, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -206.6510038 -0.206651E+03 0.440E-02 0.02 0.0 T 2 -206.6421586 0.884523E-02 0.309E-01 0.04 1.0 T 3 -206.6507714 -0.861286E-02 0.560E-02 0.03 1.0 T 4 -206.6507794 -0.798237E-05 0.477E-02 0.02 1.0 T 5 -206.6511138 -0.334412E-03 0.205E-02 0.03 1.0 T 6 -206.6511308 -0.169450E-04 0.128E-02 0.02 1.0 T 7 -206.6511448 -0.140272E-04 0.354E-03 0.03 2.6 T 8 -206.6511455 -0.709109E-06 0.212E-03 0.03 4.3 T 9 -206.6511458 -0.326017E-06 0.133E-03 0.03 6.9 T 10 -206.6511460 -0.171741E-06 0.302E-04 0.03 30.4 T 11 -206.6511460 -0.641106E-08 0.217E-04 0.03 42.2 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.071 sec * total energy : -203.9159019 Eh change -0.2650062E-04 Eh gradient norm : 0.0024521 Eh/α predicted -0.3476318E-04 ( 31.18%) displ. norm : 0.0975207 α lambda -0.1991268E-04 maximum displ.: 0.0536781 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -206.6499588 -0.206650E+03 0.191E-02 0.02 0.0 T 2 -206.6477247 0.223406E-02 0.157E-01 0.03 1.0 T 3 -206.6499751 -0.225043E-02 0.105E-02 0.03 1.0 T 4 -206.6498546 0.120546E-03 0.284E-02 0.02 1.0 T 5 -206.6499144 -0.598041E-04 0.210E-02 0.03 1.0 T 6 -206.6499783 -0.638778E-04 0.326E-03 0.03 2.8 T 7 -206.6499781 0.164135E-06 0.338E-03 0.03 2.7 T 8 -206.6499792 -0.112696E-05 0.564E-04 0.03 16.3 T 9 -206.6499793 -0.216227E-07 0.286E-04 0.03 32.0 T 10 -206.6499793 0.574360E-08 0.348E-04 0.03 26.4 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9159168 Eh change -0.1491385E-04 Eh gradient norm : 0.0018140 Eh/α predicted -0.1005596E-04 ( -32.57%) displ. norm : 0.1903556 α lambda -0.2758327E-04 maximum displ.: 0.0863212 α in ANC's #5, #7, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -206.6488085 -0.206649E+03 0.283E-02 0.03 0.0 T 2 -206.6466047 0.220382E-02 0.136E-01 0.01 1.0 T 3 -206.6486262 -0.202149E-02 0.408E-02 0.03 1.0 T 4 -206.6486661 -0.399209E-04 0.361E-02 0.02 1.0 T 5 -206.6484714 0.194631E-03 0.586E-02 0.03 1.0 T 6 -206.6488276 -0.356139E-03 0.822E-03 0.02 1.1 T 7 -206.6488320 -0.442772E-05 0.229E-03 0.02 4.0 T 8 -206.6488306 0.139267E-05 0.359E-03 0.03 2.6 T 9 -206.6488318 -0.115012E-05 0.190E-03 0.02 4.8 T 10 -206.6488322 -0.411598E-06 0.207E-04 0.02 44.2 T 11 -206.6488322 0.210327E-07 0.489E-04 0.02 18.7 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.071 sec * total energy : -203.9159385 Eh change -0.2169373E-04 Eh gradient norm : 0.0028832 Eh/α predicted -0.1401634E-04 ( -35.39%) displ. norm : 0.0741864 α lambda -0.1678986E-04 maximum displ.: 0.0319403 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -206.6493154 -0.206649E+03 0.118E-02 0.03 0.0 T 2 -206.6479284 0.138702E-02 0.917E-02 0.01 1.0 T 3 -206.6493196 -0.139122E-02 0.122E-02 0.03 1.0 T 4 -206.6493048 0.148110E-04 0.165E-02 0.03 1.0 T 5 -206.6493020 0.279709E-05 0.160E-02 0.02 1.0 T 6 -206.6493261 -0.240586E-04 0.235E-03 0.02 3.9 T 7 -206.6493261 -0.242765E-07 0.942E-04 0.02 9.7 T 8 -206.6493260 0.715482E-07 0.926E-04 0.02 9.9 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.072 sec * total energy : -203.9159520 Eh change -0.1354802E-04 Eh gradient norm : 0.0023113 Eh/α predicted -0.8442382E-05 ( -37.69%) displ. norm : 0.1763267 α lambda -0.3170092E-04 maximum displ.: 0.0766728 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -206.6503322 -0.206650E+03 0.277E-02 0.03 0.0 T 2 -206.6417374 0.859472E-02 0.232E-01 0.02 1.0 T 3 -206.6503747 -0.863730E-02 0.267E-02 0.03 1.0 T 4 -206.6502276 0.147163E-03 0.430E-02 0.03 1.0 T 5 -206.6502870 -0.593864E-04 0.336E-02 0.02 1.0 T 6 -206.6503960 -0.109065E-03 0.534E-03 0.02 1.7 T 7 -206.6503962 -0.156739E-06 0.216E-03 0.02 4.2 T 8 -206.6503961 0.102592E-06 0.169E-03 0.02 5.4 T 9 -206.6503962 -0.146538E-06 0.146E-03 0.02 6.3 T 10 -206.6503965 -0.224204E-06 0.186E-04 0.02 49.3 T 11 -206.6503964 0.992770E-08 0.354E-04 0.02 25.9 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.072 sec * total energy : -203.9159739 Eh change -0.2190474E-04 Eh gradient norm : 0.0015837 Eh/α predicted -0.1634602E-04 ( -25.38%) displ. norm : 0.3561851 α lambda -0.2185259E-04 maximum displ.: 0.1617092 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -206.6493781 -0.206649E+03 0.520E-02 0.03 0.0 T 2 -206.6384892 0.108889E-01 0.265E-01 0.02 1.0 T 3 -206.6487431 -0.102539E-01 0.802E-02 0.03 1.0 T 4 -206.6486901 0.530033E-04 0.987E-02 0.02 1.0 T 5 -206.6491620 -0.471882E-03 0.627E-02 0.03 1.0 T 6 -206.6494472 -0.285213E-03 0.229E-02 0.02 1.0 T 7 -206.6494990 -0.517677E-04 0.844E-03 0.03 1.1 T 8 -206.6495065 -0.755704E-05 0.199E-03 0.02 4.6 T 9 -206.6495062 0.319443E-06 0.201E-03 0.02 4.6 T 10 -206.6495065 -0.258428E-06 0.114E-03 0.02 8.1 T 11 -206.6495065 -0.471877E-07 0.909E-04 0.02 10.1 T 12 -206.6495066 -0.911433E-07 0.147E-04 0.02 62.3 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.072 sec * total energy : -203.9159942 Eh change -0.2026535E-04 Eh gradient norm : 0.0026244 Eh/α predicted -0.1154535E-04 ( -43.03%) displ. norm : 0.1302744 α lambda -0.2167499E-04 maximum displ.: 0.0616913 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -206.6504183 -0.206650E+03 0.210E-02 0.03 0.0 T 2 -206.6473576 0.306064E-02 0.142E-01 0.00 1.0 T 3 -206.6503668 -0.300913E-02 0.253E-02 0.03 1.0 T 4 -206.6503041 0.627184E-04 0.398E-02 0.02 1.0 T 5 -206.6503805 -0.764577E-04 0.264E-02 0.03 1.0 T 6 -206.6504451 -0.646079E-04 0.433E-03 0.02 2.1 T 7 -206.6504445 0.647062E-06 0.505E-03 0.03 1.8 T 8 -206.6504472 -0.273956E-05 0.118E-03 0.02 7.8 T 9 -206.6504474 -0.139235E-06 0.284E-04 0.02 32.3 T 10 -206.6504474 -0.142097E-08 0.185E-04 0.02 49.5 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.071 sec * total energy : -203.9160100 Eh change -0.1579443E-04 Eh gradient norm : 0.0018993 Eh/α predicted -0.1102235E-04 ( -30.21%) displ. norm : 0.3178034 α lambda -0.3129869E-04 maximum displ.: 0.1499424 α in ANC's #4, #3, #7, ... * RMSD in coord.: 0.4111838 α energy gain -0.1182159E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9995418135008247E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010067 0.010126 0.010247 0.010303 0.010392 0.010426 0.010487 0.010645 0.010719 0.010797 0.010846 Highest eigenvalues 2.179640 2.182189 2.213519 2.337220 2.348799 2.349000 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -206.6504245 -0.206650E+03 0.545E-02 0.03 0.0 T 2 -206.6374402 0.129843E-01 0.297E-01 0.01 1.0 T 3 -206.6500418 -0.126016E-01 0.703E-02 0.03 1.0 T 4 -206.6497071 0.334755E-03 0.986E-02 0.01 1.0 T 5 -206.6504594 -0.752327E-03 0.467E-02 0.03 1.0 T 6 -206.6505796 -0.120174E-03 0.159E-02 0.03 1.0 T 7 -206.6505947 -0.151238E-04 0.996E-03 0.03 1.0 T 8 -206.6506035 -0.874809E-05 0.496E-03 0.03 1.8 T 9 -206.6506061 -0.259572E-05 0.124E-03 0.03 7.4 T 10 -206.6506062 -0.136945E-06 0.401E-04 0.03 22.9 T 11 -206.6506062 0.747889E-08 0.392E-04 0.03 23.4 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.072 sec * total energy : -203.9160378 Eh change -0.2775700E-04 Eh gradient norm : 0.0027497 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0245951 α lambda -0.1205289E-04 maximum displ.: 0.0108479 α in ANC's #16, #13, #6, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -206.6506509 -0.206651E+03 0.844E-03 0.02 0.0 T 2 -206.6499920 0.658859E-03 0.740E-02 0.03 1.0 T 3 -206.6506570 -0.664971E-03 0.480E-03 0.03 1.9 T 4 -206.6506534 0.361879E-05 0.533E-03 0.02 1.7 T 5 -206.6506354 0.179528E-04 0.132E-02 0.03 1.0 T 6 -206.6506570 -0.215667E-04 0.183E-03 0.02 5.0 T 7 -206.6506571 -0.123430E-06 0.806E-04 0.03 11.4 T 8 -206.6506572 -0.323633E-07 0.220E-04 0.03 41.7 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.072 sec * total energy : -203.9160500 Eh change -0.1220182E-04 Eh gradient norm : 0.0010102 Eh/α predicted -0.7964127E-05 ( -34.73%) displ. norm : 0.0969200 α lambda -0.2119643E-04 maximum displ.: 0.0429142 α in ANC's #16, #13, #6, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -206.6506060 -0.206651E+03 0.247E-02 0.02 0.0 T 2 -206.6459356 0.467040E-02 0.213E-01 0.03 1.0 T 3 -206.6505389 -0.460334E-02 0.286E-02 0.03 1.0 T 4 -206.6502176 0.321333E-03 0.521E-02 0.01 1.0 T 5 -206.6506218 -0.404204E-03 0.193E-02 0.02 1.0 T 6 -206.6506566 -0.348775E-04 0.618E-03 0.02 1.5 T 7 -206.6506571 -0.469176E-06 0.163E-03 0.02 5.6 T 8 -206.6506571 -0.189818E-07 0.133E-03 0.02 6.9 T 9 -206.6506573 -0.134958E-06 0.689E-04 0.02 13.3 T 10 -206.6506573 -0.450329E-07 0.162E-04 0.02 56.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.071 sec * total energy : -203.9160677 Eh change -0.1777394E-04 Eh gradient norm : 0.0028078 Eh/α predicted -0.1064273E-04 ( -40.12%) displ. norm : 0.0538996 α lambda -0.1235110E-04 maximum displ.: 0.0240006 α in ANC's #16, #6, #13, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -206.6506755 -0.206651E+03 0.158E-02 0.02 0.0 T 2 -206.6482513 0.242412E-02 0.165E-01 0.03 1.0 T 3 -206.6506835 -0.243214E-02 0.106E-02 0.03 1.0 T 4 -206.6506160 0.674424E-04 0.223E-02 0.02 1.0 T 5 -206.6506611 -0.451069E-04 0.170E-02 0.03 1.0 T 6 -206.6506959 -0.347698E-04 0.332E-03 0.02 2.8 T 7 -206.6506963 -0.355117E-06 0.178E-03 0.02 5.1 T 8 -206.6506964 -0.136570E-06 0.114E-03 0.02 8.0 T 9 -206.6506965 -0.145348E-06 0.192E-04 0.02 47.9 T 10 -206.6506965 -0.289521E-08 0.718E-05 0.02 127.6 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.071 sec * total energy : -203.9160791 Eh change -0.1134129E-04 Eh gradient norm : 0.0024255 Eh/α predicted -0.6298801E-05 ( -44.46%) displ. norm : 0.2431764 α lambda -0.5162747E-04 maximum displ.: 0.1043172 α in ANC's #16, #6, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -206.6501433 -0.206650E+03 0.576E-02 0.02 0.0 T 2 -206.6248364 0.253069E-01 0.545E-01 0.07 1.0 T 3 -206.6497258 -0.248894E-01 0.690E-02 0.03 1.0 T 4 -206.6481965 0.152928E-02 0.114E-01 0.00 1.0 T 5 -206.6496121 -0.141561E-02 0.817E-02 0.02 1.0 T 6 -206.6503839 -0.771829E-03 0.155E-02 0.02 1.0 T 7 -206.6504050 -0.210917E-04 0.363E-03 0.02 2.5 T 8 -206.6504051 -0.460107E-07 0.243E-03 0.02 3.8 T 9 -206.6504054 -0.359798E-06 0.741E-04 0.02 12.4 T 10 -206.6504055 -0.412608E-07 0.336E-04 0.02 27.3 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.072 sec * total energy : -203.9161120 Eh change -0.3296181E-04 Eh gradient norm : 0.0018964 Eh/α predicted -0.2734883E-04 ( -17.03%) displ. norm : 0.2012485 α lambda -0.1810831E-04 maximum displ.: 0.0794345 α in ANC's #16, #6, #11, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -206.6502292 -0.206650E+03 0.459E-02 0.02 0.0 T 2 -206.6337807 0.164485E-01 0.440E-01 0.06 1.0 T 3 -206.6503083 -0.165276E-01 0.275E-02 0.02 1.0 T 4 -206.6496203 0.688037E-03 0.715E-02 0.04 1.0 T 5 -206.6493947 0.225539E-03 0.824E-02 0.01 1.0 T 6 -206.6503627 -0.967996E-03 0.125E-02 0.02 1.0 T 7 -206.6503628 -0.709626E-07 0.104E-02 0.02 1.0 T 8 -206.6503733 -0.104920E-04 0.433E-03 0.02 2.1 T 9 -206.6503754 -0.212065E-05 0.438E-04 0.02 20.9 T 10 -206.6503754 -0.188226E-08 0.292E-04 0.02 31.4 T 11 -206.6503754 -0.427116E-08 0.209E-04 0.02 43.8 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.072 sec * total energy : -203.9161307 Eh change -0.1871084E-04 Eh gradient norm : 0.0023978 Eh/α predicted -0.9220383E-05 ( -50.72%) displ. norm : 0.1389432 α lambda -0.2492158E-04 maximum displ.: 0.0532965 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -206.6506442 -0.206651E+03 0.187E-02 0.02 0.0 T 2 -206.6498962 0.747994E-03 0.889E-02 0.02 1.0 T 3 -206.6506504 -0.754126E-03 0.113E-02 0.02 1.0 T 4 -206.6502947 0.355653E-03 0.500E-02 0.03 1.0 T 5 -206.6501253 0.169450E-03 0.603E-02 0.01 1.0 T 6 -206.6506500 -0.524761E-03 0.460E-03 0.02 2.0 T 7 -206.6506515 -0.151500E-05 0.137E-03 0.02 6.7 T 8 -206.6506515 0.215079E-07 0.144E-03 0.02 6.4 T 9 -206.6506517 -0.196808E-06 0.383E-04 0.02 23.9 T 10 -206.6506517 -0.466883E-08 0.137E-04 0.02 66.8 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.072 sec * total energy : -203.9161518 Eh change -0.2106189E-04 Eh gradient norm : 0.0018509 Eh/α predicted -0.1270222E-04 ( -39.69%) displ. norm : 0.4350268 α lambda -0.4851406E-04 maximum displ.: 0.1726029 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -206.6497301 -0.206650E+03 0.550E-02 0.02 0.0 T 2 -206.6451030 0.462707E-02 0.219E-01 0.03 1.0 T 3 -206.6497488 -0.464582E-02 0.405E-02 0.02 1.0 T 4 -206.6452448 0.450402E-02 0.168E-01 0.06 1.0 T 5 -206.6468103 -0.156551E-02 0.147E-01 0.00 1.0 T 6 -206.6497612 -0.295082E-02 0.152E-02 0.02 1.0 T 7 -206.6497771 -0.159525E-04 0.291E-03 0.02 3.1 T 8 -206.6497722 0.489522E-05 0.697E-03 0.02 1.3 T 9 -206.6497773 -0.506841E-05 0.119E-03 0.02 7.7 T 10 -206.6497773 0.139883E-07 0.786E-04 0.02 11.7 T 11 -206.6497772 0.714377E-07 0.101E-03 0.02 9.0 T 12 -206.6497773 -0.118062E-06 0.211E-04 0.02 43.4 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.072 sec * total energy : -203.9161888 Eh change -0.3700259E-04 Eh gradient norm : 0.0027179 Eh/α predicted -0.2632869E-04 ( -28.85%) displ. norm : 0.0506118 α lambda -0.2043625E-04 maximum displ.: 0.0169980 α in ANC's #6, #13, #16, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -206.6508419 -0.206651E+03 0.133E-02 0.02 0.0 T 2 -206.6497402 0.110173E-02 0.113E-01 0.03 1.0 T 3 -206.6508529 -0.111268E-02 0.588E-03 0.02 1.6 T 4 -206.6507958 0.570789E-04 0.199E-02 0.03 1.0 T 5 -206.6508426 -0.468306E-04 0.982E-03 0.02 1.0 T 6 -206.6508547 -0.120578E-04 0.235E-03 0.02 3.9 T 7 -206.6508549 -0.156050E-06 0.191E-03 0.02 4.8 T 8 -206.6508552 -0.333444E-06 0.703E-04 0.02 13.0 T 9 -206.6508552 -0.458757E-07 0.387E-04 0.02 23.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.072 sec * total energy : -203.9162047 Eh change -0.1584935E-04 Eh gradient norm : 0.0022992 Eh/α predicted -0.1024675E-04 ( -35.35%) displ. norm : 0.2109534 α lambda -0.4880584E-04 maximum displ.: 0.0908757 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -206.6510625 -0.206651E+03 0.278E-02 0.02 0.0 T 2 -206.6489871 0.207548E-02 0.117E-01 0.04 1.0 T 3 -206.6508264 -0.183934E-02 0.415E-02 0.01 1.0 T 4 -206.6509860 -0.159620E-03 0.346E-02 0.03 1.0 T 5 -206.6504434 0.542591E-03 0.793E-02 0.02 1.0 T 6 -206.6510775 -0.634056E-03 0.894E-03 0.02 1.0 T 7 -206.6510822 -0.472379E-05 0.287E-03 0.02 3.2 T 8 -206.6510825 -0.318255E-06 0.256E-03 0.02 3.6 T 9 -206.6510832 -0.675919E-06 0.653E-04 0.02 14.0 T 10 -206.6510833 -0.423651E-07 0.265E-04 0.02 34.6 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9162399 Eh change -0.3526512E-04 Eh gradient norm : 0.0016621 Eh/α predicted -0.2549889E-04 ( -27.69%) displ. norm : 0.3498283 α lambda -0.3544899E-04 maximum displ.: 0.1529679 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -206.6502738 -0.206650E+03 0.437E-02 0.02 0.0 T 2 -206.6451932 0.508067E-02 0.180E-01 0.04 1.0 T 3 -206.6502666 -0.507346E-02 0.317E-02 0.02 1.0 T 4 -206.6496197 0.646942E-03 0.817E-02 0.03 1.0 T 5 -206.6502623 -0.642596E-03 0.314E-02 0.02 1.0 T 6 -206.6503343 -0.719920E-04 0.956E-03 0.02 1.0 T 7 -206.6503456 -0.113149E-04 0.270E-03 0.02 3.4 T 8 -206.6503463 -0.690485E-06 0.127E-03 0.02 7.2 T 9 -206.6503464 -0.914152E-07 0.542E-04 0.02 16.9 T 10 -206.6503464 -0.324837E-08 0.337E-04 0.02 27.2 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.071 sec * total energy : -203.9162696 Eh change -0.2963594E-04 Eh gradient norm : 0.0022151 Eh/α predicted -0.1869199E-04 ( -36.93%) displ. norm : 0.0706958 α lambda -0.1485014E-04 maximum displ.: 0.0315060 α in ANC's #6, #7, #11, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -206.6506731 -0.206651E+03 0.108E-02 0.02 0.0 T 2 -206.6504677 0.205459E-03 0.511E-02 0.02 1.0 T 3 -206.6506458 -0.178117E-03 0.184E-02 0.02 1.0 T 4 -206.6506626 -0.167584E-04 0.104E-02 0.02 1.0 T 5 -206.6505377 0.124839E-03 0.287E-02 0.02 1.0 T 6 -206.6506741 -0.136351E-03 0.446E-03 0.02 2.1 T 7 -206.6506750 -0.942551E-06 0.141E-03 0.02 6.5 T 8 -206.6506751 -0.136518E-06 0.710E-04 0.02 12.9 T 9 -206.6506752 -0.474272E-07 0.270E-04 0.02 34.0 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.072 sec * total energy : -203.9162830 Eh change -0.1345115E-04 Eh gradient norm : 0.0016819 Eh/α predicted -0.7462317E-05 ( -44.52%) displ. norm : 0.3318597 α lambda -0.4889053E-04 maximum displ.: 0.1474992 α in ANC's #6, #7, #11, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -206.6510715 -0.206651E+03 0.553E-02 0.02 0.0 T 2 -206.6451444 0.592708E-02 0.271E-01 0.03 1.0 T 3 -206.6503959 -0.525149E-02 0.958E-02 0.02 1.0 T 4 -206.6510054 -0.609433E-03 0.376E-02 0.03 1.0 T 5 -206.6471826 0.382278E-02 0.152E-01 0.01 1.0 T 6 -206.6510632 -0.388061E-02 0.297E-02 0.02 1.0 T 7 -206.6511189 -0.557301E-04 0.865E-03 0.02 1.1 T 8 -206.6511228 -0.391760E-05 0.560E-03 0.02 1.6 T 9 -206.6511264 -0.359297E-05 0.142E-03 0.02 6.4 T 10 -206.6511267 -0.266323E-06 0.355E-04 0.02 25.8 T 11 -206.6511267 0.275848E-07 0.529E-04 0.02 17.3 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.072 sec * total energy : -203.9163257 Eh change -0.4264468E-04 Eh gradient norm : 0.0023683 Eh/α predicted -0.2564200E-04 ( -39.87%) displ. norm : 0.0936785 α lambda -0.1442017E-04 maximum displ.: 0.0422145 α in ANC's #7, #6, #13, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -206.6513075 -0.206651E+03 0.146E-02 0.02 0.0 T 2 -206.6512747 0.327757E-04 0.271E-02 0.02 1.0 T 3 -206.6511507 0.124026E-03 0.387E-02 0.03 1.0 T 4 -206.6512962 -0.145472E-03 0.115E-02 0.02 1.0 T 5 -206.6511670 0.129189E-03 0.311E-02 0.03 1.0 T 6 -206.6512980 -0.130985E-03 0.980E-03 0.02 1.0 T 7 -206.6513082 -0.102151E-04 0.783E-04 0.02 11.7 T 8 -206.6513081 0.626879E-07 0.103E-03 0.02 8.9 T 9 -206.6513082 -0.125782E-06 0.204E-04 0.02 44.9 T 10 -206.6513082 -0.273332E-09 0.181E-04 0.02 50.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9163385 Eh change -0.1282364E-04 Eh gradient norm : 0.0020463 Eh/α predicted -0.7274446E-05 ( -43.27%) displ. norm : 0.2290311 α lambda -0.4046615E-04 maximum displ.: 0.1045910 α in ANC's #7, #6, #13, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -206.6513659 -0.206651E+03 0.365E-02 0.02 0.0 T 2 -206.6512005 0.165423E-03 0.594E-02 0.02 1.0 T 3 -206.6501399 0.106059E-02 0.110E-01 0.03 1.0 T 4 -206.6513406 -0.120069E-02 0.238E-02 0.02 1.0 T 5 -206.6513274 0.131436E-04 0.237E-02 0.02 1.0 T 6 -206.6510615 0.265960E-03 0.442E-02 0.01 1.0 T 7 -206.6513702 -0.308735E-03 0.178E-03 0.02 5.2 T 8 -206.6513696 0.605491E-06 0.293E-03 0.02 3.1 T 9 -206.6513706 -0.100364E-05 0.435E-04 0.02 21.1 T 10 -206.6513706 -0.472588E-08 0.318E-04 0.02 28.8 T 11 -206.6513706 0.862315E-09 0.306E-04 0.02 29.9 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.072 sec * total energy : -203.9163682 Eh change -0.2972280E-04 Eh gradient norm : 0.0011406 Eh/α predicted -0.2129849E-04 ( -28.34%) displ. norm : 0.2780840 α lambda -0.2188683E-04 maximum displ.: 0.1317851 α in ANC's #7, #6, #13, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -206.6512068 -0.206651E+03 0.476E-02 0.02 0.0 T 2 -206.6504314 0.775372E-03 0.105E-01 0.03 1.0 T 3 -206.6476870 0.274444E-02 0.163E-01 0.01 1.0 T 4 -206.6511004 -0.341341E-02 0.327E-02 0.03 1.0 T 5 -206.6500864 0.101402E-02 0.962E-02 0.01 1.0 T 6 -206.6512114 -0.112506E-02 0.204E-02 0.02 1.0 T 7 -206.6512201 -0.864665E-05 0.196E-03 0.02 4.7 T 8 -206.6512184 0.166257E-05 0.411E-03 0.02 2.2 T 9 -206.6512203 -0.193971E-05 0.698E-04 0.02 13.1 T 10 -206.6512204 -0.289752E-07 0.355E-04 0.02 25.8 T 11 -206.6512204 0.999341E-08 0.450E-04 0.02 20.4 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.071 sec * total energy : -203.9163855 Eh change -0.1730168E-04 Eh gradient norm : 0.0017791 Eh/α predicted -0.1132215E-04 ( -34.56%) displ. norm : 0.2759893 α lambda 0.2084070E-04 maximum displ.: 0.1307402 α in ANC's #7, #6, #13, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -206.6505080 -0.206651E+03 0.474E-02 0.02 0.0 T 2 -206.6497843 0.723673E-03 0.101E-01 0.03 1.0 T 3 -206.6467630 0.302132E-02 0.164E-01 0.01 1.0 T 4 -206.6504325 -0.366944E-02 0.295E-02 0.03 1.0 T 5 -206.6493510 0.108149E-02 0.100E-01 0.01 1.0 T 6 -206.6505074 -0.115643E-02 0.213E-02 0.02 1.0 T 7 -206.6505208 -0.133776E-04 0.184E-03 0.02 5.0 T 8 -206.6505192 0.161771E-05 0.399E-03 0.02 2.3 T 9 -206.6505210 -0.182303E-05 0.711E-04 0.02 12.9 T 10 -206.6505210 -0.317423E-07 0.349E-04 0.02 26.2 T 11 -206.6505210 0.850662E-08 0.428E-04 0.02 21.4 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.072 sec * total energy : -203.9163699 Eh change 0.1564924E-04 Eh gradient norm : 0.0034034 Eh/α predicted 0.1077219E-04 ( -31.16%) displ. norm : 0.1532557 α lambda -0.2862855E-04 maximum displ.: 0.0676039 α in ANC's #6, #7, #13, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -206.6514974 -0.206651E+03 0.246E-02 0.02 0.0 T 2 -206.6514399 0.574784E-04 0.372E-02 0.02 1.0 T 3 -206.6509234 0.516461E-03 0.690E-02 0.01 1.0 T 4 -206.6514563 -0.532902E-03 0.201E-02 0.02 1.0 T 5 -206.6510710 0.385359E-03 0.556E-02 0.01 1.0 T 6 -206.6514771 -0.406161E-03 0.164E-02 0.02 1.0 T 7 -206.6514993 -0.221073E-04 0.106E-03 0.02 8.7 T 8 -206.6514988 0.432357E-06 0.209E-03 0.02 4.4 T 9 -206.6514993 -0.525114E-06 0.451E-04 0.02 20.3 T 10 -206.6514994 -0.134580E-07 0.255E-04 0.02 36.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9163909 Eh change -0.2109168E-04 Eh gradient norm : 0.0020714 Eh/α predicted -0.1465107E-04 ( -30.54%) displ. norm : 0.1138899 α lambda -0.1950200E-04 maximum displ.: 0.0497174 α in ANC's #6, #7, #13, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -206.6515961 -0.206652E+03 0.203E-02 0.02 0.0 T 2 -206.6508426 0.753433E-03 0.819E-02 0.03 1.0 T 3 -206.6514343 -0.591701E-03 0.417E-02 0.02 1.0 T 4 -206.6515878 -0.153501E-03 0.138E-02 0.02 1.0 T 5 -206.6512738 0.314052E-03 0.472E-02 0.01 1.0 T 6 -206.6516003 -0.326553E-03 0.934E-03 0.02 1.0 T 7 -206.6516038 -0.344581E-05 0.682E-04 0.02 13.4 T 8 -206.6516035 0.222411E-06 0.136E-03 0.02 6.8 T 9 -206.6516037 -0.179046E-06 0.732E-04 0.02 12.5 T 10 -206.6516038 -0.618795E-07 0.129E-04 0.02 71.1 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.072 sec * total energy : -203.9164037 Eh change -0.1277090E-04 Eh gradient norm : 0.0005537 Eh/α predicted -0.9879606E-05 ( -22.64%) displ. norm : 0.1165860 α lambda -0.1067178E-04 maximum displ.: 0.0437176 α in ANC's #11, #4, #9, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -206.6525053 -0.206653E+03 0.181E-02 0.02 0.0 T 2 -206.6509992 0.150606E-02 0.106E-01 0.03 1.0 T 3 -206.6524903 -0.149108E-02 0.175E-02 0.02 1.0 T 4 -206.6525140 -0.236759E-04 0.135E-02 0.02 1.0 T 5 -206.6523793 0.134635E-03 0.337E-02 0.02 1.0 T 6 -206.6525191 -0.139811E-03 0.300E-03 0.02 3.1 T 7 -206.6525195 -0.393804E-06 0.268E-03 0.02 3.4 T 8 -206.6525203 -0.755869E-06 0.105E-03 0.02 8.7 T 9 -206.6525204 -0.123939E-06 0.224E-04 0.02 40.9 T 10 -206.6525204 -0.229312E-08 0.154E-04 0.02 59.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9164133 Eh change -0.9608743E-05 Eh gradient norm : 0.0011152 Eh/α predicted -0.5369743E-05 ( -44.12%) displ. norm : 0.1031909 α lambda -0.9631777E-05 maximum displ.: 0.0444092 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -206.6515565 -0.206652E+03 0.169E-02 0.02 0.0 T 2 -206.6498854 0.167102E-02 0.118E-01 0.03 1.0 T 3 -206.6515218 -0.163634E-02 0.233E-02 0.02 1.0 T 4 -206.6515725 -0.507498E-04 0.615E-03 0.02 1.5 T 5 -206.6515334 0.390899E-04 0.174E-02 0.02 1.0 T 6 -206.6515673 -0.339105E-04 0.690E-03 0.02 1.3 T 7 -206.6515732 -0.581938E-05 0.912E-04 0.02 10.1 T 8 -206.6515731 0.518057E-07 0.104E-03 0.02 8.8 T 9 -206.6515732 -0.884889E-07 0.327E-04 0.02 28.0 T 10 -206.6515732 -0.101784E-07 0.113E-04 0.02 80.9 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.071 sec * total energy : -203.9164245 Eh change -0.1118351E-04 Eh gradient norm : 0.0012092 Eh/α predicted -0.4844372E-05 ( -56.68%) displ. norm : 0.2337217 α lambda -0.1607087E-04 maximum displ.: 0.1100515 α in ANC's #7, #1, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -206.6507401 -0.206651E+03 0.331E-02 0.02 0.0 T 2 -206.6478543 0.288574E-02 0.152E-01 0.03 1.0 T 3 -206.6499985 -0.214415E-02 0.780E-02 0.01 1.0 T 4 -206.6507640 -0.765489E-03 0.146E-02 0.02 1.0 T 5 -206.6502377 0.526267E-03 0.656E-02 0.01 1.0 T 6 -206.6507668 -0.529130E-03 0.126E-02 0.02 1.0 T 7 -206.6507742 -0.741605E-05 0.157E-03 0.02 5.8 T 8 -206.6507740 0.209228E-06 0.196E-03 0.02 4.7 T 9 -206.6507743 -0.309057E-06 0.846E-04 0.02 10.8 T 10 -206.6507744 -0.670921E-07 0.231E-04 0.02 39.8 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.072 sec * total energy : -203.9164418 Eh change -0.1725741E-04 Eh gradient norm : 0.0010235 Eh/α predicted -0.8231403E-05 ( -52.30%) displ. norm : 0.2011849 α lambda -0.1101026E-04 maximum displ.: 0.0936593 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -206.6506905 -0.206651E+03 0.244E-02 0.02 0.0 T 2 -206.6493688 0.132175E-02 0.995E-02 0.03 1.0 T 3 -206.6500714 -0.702648E-03 0.656E-02 0.01 1.0 T 4 -206.6506992 -0.627739E-03 0.117E-02 0.02 1.0 T 5 -206.6504226 0.276584E-03 0.512E-02 0.02 1.0 T 6 -206.6506996 -0.277062E-03 0.103E-02 0.02 1.0 T 7 -206.6507044 -0.477190E-05 0.103E-03 0.02 8.9 T 8 -206.6507043 0.837784E-07 0.129E-03 0.02 7.1 T 9 -206.6507044 -0.114245E-06 0.477E-04 0.02 19.2 T 10 -206.6507045 -0.206725E-07 0.164E-04 0.02 56.0 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.072 sec * total energy : -203.9164550 Eh change -0.1319205E-04 Eh gradient norm : 0.0009316 Eh/α predicted -0.5607881E-05 ( -57.49%) displ. norm : 0.2451207 α lambda -0.1486898E-04 maximum displ.: 0.1131865 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -206.6508813 -0.206651E+03 0.266E-02 0.02 0.0 T 2 -206.6481308 0.275055E-02 0.140E-01 0.03 1.0 T 3 -206.6507579 -0.262716E-02 0.371E-02 0.02 1.0 T 4 -206.6509094 -0.151470E-03 0.132E-02 0.02 1.0 T 5 -206.6507072 0.202184E-03 0.428E-02 0.02 1.0 T 6 -206.6509029 -0.195732E-03 0.101E-02 0.02 1.0 T 7 -206.6509120 -0.906381E-05 0.121E-03 0.02 7.6 T 8 -206.6509119 0.624712E-07 0.125E-03 0.02 7.3 T 9 -206.6509121 -0.122303E-06 0.503E-04 0.02 18.2 T 10 -206.6509121 -0.242802E-07 0.174E-04 0.02 52.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.071 sec * total energy : -203.9164735 Eh change -0.1856481E-04 Eh gradient norm : 0.0008497 Eh/α predicted -0.7636981E-05 ( -58.86%) displ. norm : 0.3479657 α lambda -0.2170372E-04 maximum displ.: 0.1648455 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -206.6511952 -0.206651E+03 0.378E-02 0.02 0.0 T 2 -206.6455649 0.563028E-02 0.201E-01 0.03 1.0 T 3 -206.6512106 -0.564573E-02 0.309E-02 0.02 1.0 T 4 -206.6512470 -0.363823E-04 0.274E-02 0.02 1.0 T 5 -206.6504794 0.767595E-03 0.787E-02 0.03 1.0 T 6 -206.6512653 -0.785912E-03 0.124E-02 0.02 1.0 T 7 -206.6512772 -0.118526E-04 0.171E-03 0.02 5.4 T 8 -206.6512770 0.190463E-06 0.181E-03 0.02 5.1 T 9 -206.6512773 -0.281918E-06 0.626E-04 0.02 14.7 T 10 -206.6512773 -0.361320E-07 0.281E-04 0.02 32.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.072 sec * total energy : -203.9164963 Eh change -0.2275744E-04 Eh gradient norm : 0.0008956 Eh/α predicted -0.1144012E-04 ( -49.73%) displ. norm : 0.2205909 α lambda -0.1367932E-04 maximum displ.: 0.1061033 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -206.6515075 -0.206652E+03 0.285E-02 0.02 0.0 T 2 -206.6466764 0.483109E-02 0.195E-01 0.03 1.0 T 3 -206.6515454 -0.486903E-02 0.180E-02 0.02 1.0 T 4 -206.6509509 0.594582E-03 0.651E-02 0.01 1.0 T 5 -206.6514189 -0.468050E-03 0.361E-02 0.02 1.0 T 6 -206.6515648 -0.145876E-03 0.566E-03 0.02 1.6 T 7 -206.6515674 -0.260391E-05 0.205E-03 0.02 4.5 T 8 -206.6515675 -0.139811E-06 0.168E-03 0.02 5.5 T 9 -206.6515678 -0.305462E-06 0.273E-04 0.02 33.5 T 10 -206.6515678 -0.741636E-09 0.224E-04 0.02 40.9 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165120 Eh change -0.1571573E-04 Eh gradient norm : 0.0008963 Eh/α predicted -0.6990266E-05 ( -55.52%) displ. norm : 0.2131707 α lambda -0.1570226E-04 maximum displ.: 0.0992160 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.2916741 α energy gain -0.5019986E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9932279802610324E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010057 0.010139 0.010255 0.010317 0.010378 0.010443 0.010462 0.010614 0.010781 0.010858 0.010899 Highest eigenvalues 2.178441 2.179746 2.213993 2.338535 2.349417 2.349593 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -206.6519573 -0.206652E+03 0.352E-02 0.02 0.0 T 2 -206.6446598 0.729745E-02 0.241E-01 0.03 1.0 T 3 -206.6519284 -0.726862E-02 0.330E-02 0.03 1.0 T 4 -206.6516730 0.255477E-03 0.549E-02 0.01 1.0 T 5 -206.6517927 -0.119740E-03 0.475E-02 0.02 1.0 T 6 -206.6520657 -0.272956E-03 0.938E-03 0.02 1.0 T 7 -206.6520749 -0.926664E-05 0.226E-03 0.02 4.0 T 8 -206.6520751 -0.177999E-06 0.987E-04 0.02 9.3 T 9 -206.6520752 -0.859814E-07 0.510E-04 0.02 18.0 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165294 Eh change -0.1744241E-04 Eh gradient norm : 0.0007694 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0262634 α lambda -0.4981780E-05 maximum displ.: 0.0098662 α in ANC's #28, #9, #15, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -206.6517301 -0.206652E+03 0.887E-03 0.02 0.0 T 2 -206.6513365 0.393544E-03 0.667E-02 0.02 1.0 T 3 -206.6517123 -0.375805E-03 0.138E-02 0.02 1.0 T 4 -206.6517266 -0.142589E-04 0.677E-03 0.02 1.4 T 5 -206.6517239 0.267302E-05 0.822E-03 0.02 1.1 T 6 -206.6517327 -0.883451E-05 0.307E-03 0.02 3.0 T 7 -206.6517336 -0.902099E-06 0.785E-04 0.02 11.7 T 8 -206.6517337 -0.529549E-07 0.248E-04 0.02 37.0 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165358 Eh change -0.6332477E-05 Eh gradient norm : 0.0004790 Eh/α predicted -0.2498925E-05 ( -60.54%) displ. norm : 0.1335428 α lambda -0.1927618E-04 maximum displ.: 0.0509325 α in ANC's #9, #28, #13, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -206.6509457 -0.206651E+03 0.391E-02 0.02 0.0 T 2 -206.6402251 0.107206E-01 0.336E-01 0.03 1.0 T 3 -206.6508074 -0.105824E-01 0.450E-02 0.03 1.0 T 4 -206.6507518 0.556557E-04 0.439E-02 0.01 1.0 T 5 -206.6510461 -0.294311E-03 0.166E-02 0.02 1.0 T 6 -206.6510667 -0.205968E-04 0.672E-03 0.02 1.4 T 7 -206.6510685 -0.182921E-05 0.326E-03 0.02 2.8 T 8 -206.6510685 0.324677E-07 0.242E-03 0.02 3.8 T 9 -206.6510691 -0.589074E-06 0.131E-03 0.02 7.0 T 10 -206.6510693 -0.186538E-06 0.409E-04 0.02 22.4 T 11 -206.6510693 -0.177227E-07 0.115E-04 0.02 79.4 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.071 sec * total energy : -203.9165527 Eh change -0.1695146E-04 Eh gradient norm : 0.0011841 Eh/α predicted -0.9719025E-05 ( -42.67%) displ. norm : 0.1355629 α lambda 0.9743157E-05 maximum displ.: 0.0517525 α in ANC's #9, #28, #13, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -206.6500714 -0.206650E+03 0.394E-02 0.02 0.0 T 2 -206.6392725 0.107990E-01 0.336E-01 0.03 1.0 T 3 -206.6499276 -0.106552E-01 0.457E-02 0.03 1.0 T 4 -206.6498813 0.463304E-04 0.440E-02 0.01 1.0 T 5 -206.6501738 -0.292521E-03 0.169E-02 0.02 1.0 T 6 -206.6501957 -0.218843E-04 0.689E-03 0.02 1.3 T 7 -206.6501977 -0.197037E-05 0.330E-03 0.02 2.8 T 8 -206.6501976 0.161889E-07 0.245E-03 0.02 3.7 T 9 -206.6501983 -0.608871E-06 0.131E-03 0.02 7.0 T 10 -206.6501984 -0.188402E-06 0.414E-04 0.02 22.1 T 11 -206.6501985 -0.182612E-07 0.120E-04 0.02 76.2 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165455 Eh change 0.7258292E-05 Eh gradient norm : 0.0025109 Eh/α predicted 0.4909656E-05 ( -32.36%) displ. norm : 0.0430571 α lambda -0.1610690E-04 maximum displ.: 0.0198296 α in ANC's #28, #9, #15, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -206.6510647 -0.206651E+03 0.190E-02 0.02 0.0 T 2 -206.6476554 0.340930E-02 0.175E-01 0.01 1.0 T 3 -206.6509909 -0.333544E-02 0.277E-02 0.02 1.0 T 4 -206.6510812 -0.903213E-04 0.116E-02 0.02 1.0 T 5 -206.6510928 -0.116376E-04 0.859E-03 0.02 1.1 T 6 -206.6510999 -0.709957E-05 0.182E-03 0.02 5.0 T 7 -206.6511000 -0.122924E-06 0.106E-03 0.02 8.6 T 8 -206.6511000 0.601491E-08 0.514E-04 0.02 17.8 T 9 -206.6511000 0.527880E-07 0.788E-04 0.02 11.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165569 Eh change -0.1144577E-04 Eh gradient norm : 0.0013708 Eh/α predicted -0.8088542E-05 ( -29.33%) displ. norm : 0.0433754 α lambda -0.9111545E-05 maximum displ.: 0.0218494 α in ANC's #28, #31, #30, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -206.6521003 -0.206652E+03 0.186E-02 0.02 0.0 T 2 -206.6473637 0.473657E-02 0.183E-01 0.02 1.0 T 3 -206.6520888 -0.472502E-02 0.190E-02 0.02 1.0 T 4 -206.6520815 0.729773E-05 0.230E-02 0.02 1.0 T 5 -206.6521342 -0.527233E-04 0.684E-03 0.02 1.3 T 6 -206.6521354 -0.120299E-05 0.311E-03 0.02 2.9 T 7 -206.6521358 -0.397964E-06 0.227E-03 0.02 4.0 T 8 -206.6521362 -0.365960E-06 0.655E-04 0.02 14.0 T 9 -206.6521361 0.688976E-07 0.978E-04 0.02 9.4 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.071 sec * total energy : -203.9165634 Eh change -0.6500848E-05 Eh gradient norm : 0.0005792 Eh/α predicted -0.4560126E-05 ( -29.85%) displ. norm : 0.0499650 α lambda -0.3546814E-05 maximum displ.: 0.0203205 α in ANC's #9, #2, #13, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -206.6519798 -0.206652E+03 0.587E-03 0.02 0.0 T 2 -206.6519046 0.752655E-04 0.271E-02 0.02 1.0 T 3 -206.6519802 -0.755930E-04 0.550E-03 0.02 1.7 T 4 -206.6519749 0.528066E-05 0.695E-03 0.02 1.3 T 5 -206.6519338 0.410419E-04 0.166E-02 0.02 1.0 T 6 -206.6519805 -0.466989E-04 0.137E-03 0.02 6.7 T 7 -206.6519806 -0.106724E-06 0.438E-04 0.02 20.9 T 8 -206.6519807 -0.434895E-08 0.252E-04 0.02 36.3 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.072 sec * total energy : -203.9165682 Eh change -0.4776349E-05 Eh gradient norm : 0.0005109 Eh/α predicted -0.1871442E-05 ( -60.82%) displ. norm : 0.1658838 α lambda -0.1005936E-04 maximum displ.: 0.0661981 α in ANC's #9, #2, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 99 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0384941 Eh -24.1554 kcal/mol total RMSD : 1.4141629 a0 0.7483 Å total power (kW/mol): -1.0208719 (step) -2.9587 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 34.159 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.847 sec ( 2.479%) ANC generation ... 0 min, 0.073 sec ( 0.213%) coordinate transformation ... 0 min, 0.009 sec ( 0.026%) single point calculation ... 0 min, 31.016 sec ( 90.800%) optimization log ... 0 min, 2.124 sec ( 6.218%) hessian update ... 0 min, 0.011 sec ( 0.032%) rational function ... 0 min, 0.047 sec ( 0.138%) ================ final structure: ================ 119 xtb: 6.5.1 (b24c23e) N -2.83850817743474 3.91748760606015 5.01082566267508 Mo -3.28445543921183 2.64612929740453 3.64938988471463 N -3.93401313705221 1.13596940972755 4.84969278859335 C -2.86361692354943 0.24025810968920 5.24131849359879 C -1.62408634583559 1.07277357751631 5.55498198862620 N -1.35114502009575 2.00647524690469 4.45117713394207 C -0.62330780635629 3.19095836531526 4.94976538238704 C -1.60101374206172 4.08973403968465 5.72101233296750 C -0.58044133151102 1.33362969766630 3.39091986710368 C -0.84121695021373 2.03371235487567 2.04406024557713 N -2.24007462341450 2.38262712480741 1.98322529201508 H -1.25823344199510 5.13325600003109 5.70214241226099 H -1.70521218996063 3.79145422254127 6.77560351204268 H -0.26279350770899 3.74304815703378 4.07925001694869 H 0.22914397864317 2.89140107265255 5.56909754186667 H -0.54726004249974 1.37886323627531 1.21433213177955 H -0.26404469225307 2.95915202105115 1.96368148718410 H -0.93415009088564 0.30030098379707 3.31841492417738 H 0.48866558176923 1.32082175526008 3.63262049464937 H -3.13861009290769 -0.32364527564390 6.13987318439982 H -2.66185829825122 -0.49851188985564 4.44307371751117 H -1.83571471540204 1.65309013890075 6.45740626475472 H -0.75912403653312 0.42610505215903 5.74451082123917 C -10.38844180076667 0.16848846072391 7.41543946698672 C -9.39117969170384 1.27482100450431 7.67361271187326 O -9.72662349267450 2.44360058116088 7.75249694487057 N -8.11585907507481 0.82867209050302 7.81842365151638 C -6.97245730233118 1.55011339266735 8.13217271609482 C -5.76813647832662 0.84476827175536 8.20260791827382 C -4.59828759275904 1.49532887831719 8.53300436926370 C -4.63510490519506 2.84782273294840 8.81515452121614 F -3.46265209184618 3.47596735074730 9.09532561464419 C -5.81367179995003 3.58224707183751 8.75062426917725 C -5.81888951976307 5.04868140578803 9.03135041964188 O -5.36483772411031 5.52956046270630 10.04510301409120 C -6.38881102676627 5.87671094328273 7.89158235494629 C -5.86932834191160 5.31271102942950 6.60266739079109 C -6.70949776401230 4.91580419481058 5.56180289962076 C -6.18437156761152 4.22209965641505 4.48327203939772 N -4.89788223500886 3.92719606406809 4.40468138904788 C -4.06012329731960 4.37905501423471 5.36910557370723 C -4.50125098120977 5.08284567962031 6.47927389285382 C -6.98194551518263 2.91670869094753 8.39637707537458 C -2.85070193423462 -4.73826133720302 8.41344672582684 C -3.05707751663121 -4.05958426667088 7.07925667319291 O -4.04065981360551 -3.39578855695763 6.81247583200784 N -2.01506349919413 -4.25092561938737 6.22258926088326 C -1.89305388114184 -3.80986507306394 4.89657906120861 C -0.60880754401351 -3.69365244834235 4.35089087636816 C -0.47029114480641 -3.27805204473212 3.03694178242523 C -1.58137820359471 -2.97555766543226 2.28002098181950 F -1.33618491166425 -2.59730429491973 0.99149554370350 C -2.89068339177739 -3.07419953260278 2.78298973247307 C -4.15049262568383 -2.84383015199316 2.08033633604893 O -5.22434754380969 -3.19125876870521 2.58386513911783 C -4.17045651762033 -2.08290139645447 0.75539987146096 C -4.22560089743827 -0.63558797974745 1.14374157203545 C -5.46773892584223 0.00573939083060 1.33342420876462 C -5.51269113316405 1.29135920007595 1.80574597115336 N -4.40158311297742 1.97520900695894 2.10465025874885 C -3.18388514165813 1.41439874870746 1.81949638644313 C -3.07108443049656 0.08266941794853 1.38057905847095 C -2.99356622871314 -3.51672776988488 4.11880168202816 C -6.43945139991482 -6.27556640046199 13.01065565112254 C -6.43891420739973 -6.67941105653053 11.55316333854175 O -6.23211381409682 -7.81480836410008 11.17594731467122 N -6.69105063719069 -5.62441272196616 10.72358412969796 C -6.79292691074940 -5.59341381438168 9.32900215086716 C -6.70428730664301 -6.73928961425338 8.53568110700551 C -6.83745244418750 -6.62355308725756 7.16158884393599 C -7.03817387692432 -5.39160494868791 6.57686349764651 F -7.20970568545498 -5.36924229175811 5.22942345090754 C -7.10856619025015 -4.21352165755456 7.33400395502436 C -7.28628228922083 -2.86010254567344 6.81811907667256 O -7.56675163766695 -1.93462822070495 7.59468594009908 C -7.12168144877622 -2.60497406690248 5.33511953087060 C -6.80520922202266 -1.16420186067777 5.06620417608262 C -7.80256596363694 -0.23267337699254 4.78540059384687 C -7.41701830774773 1.07557003378446 4.56649926059708 N -6.16638686642424 1.49501504426186 4.59017016681300 C -5.19286061797155 0.61964034915535 4.86299916789562 C -5.49450744569597 -0.73170147975808 5.12266587200673 C -6.99486981978259 -4.36290701045657 8.72532028055164 H -10.94122577264979 0.39233164903109 6.50574994683399 H -9.90634054370335 -0.79976877827169 7.33145395058621 H -11.10373931464400 0.14818185796632 8.23564573334202 H -7.94605851557192 -0.16774766715382 7.67404498045387 H -5.76438049678260 -0.21397497355773 7.99421653344343 H -3.66127856160226 0.96435047881466 8.58838390577280 H -6.09237109862052 6.91796080636602 8.03548232549890 H -7.47791305029436 5.81808356383000 7.92266341914621 H -7.76709796822337 5.11633205694562 5.60847527995862 H -6.81316998919155 3.88908901214357 3.67238726120720 H -3.81158891359743 5.38961782408476 7.25138038088083 H -7.91517370934801 3.45120116876549 8.34776725690656 H -2.75305523510200 -5.81261948351113 8.27227012383765 H -1.95078616276018 -4.36274789766412 8.89563336333666 H -3.70982857390695 -4.54157586466481 9.04767192529274 H -1.20548078150675 -4.73734427465878 6.58625362517179 H 0.26202453887939 -3.93876435224583 4.93747790363456 H 0.50480187380781 -3.19518765930007 2.58244577488925 H -3.30450635236567 -2.30113517004240 0.13740545417252 H -5.08113774946196 -2.36749099885772 0.22686987100102 H -6.38033595932182 -0.52614978376471 1.11876194643346 H -6.45107763750199 1.80316983266611 1.96236065560144 H -2.10220166381884 -0.34101632582059 1.16334427731944 H -3.98777409700790 -3.62881608721130 4.51766833831100 H -6.20650791231366 -7.14234537075509 13.62205674407736 H -5.69771126474627 -5.49992311143318 13.18782921709792 H -7.41937500144395 -5.89401929182489 13.28961323732424 H -6.83450705219567 -4.72517433157793 11.16624023599280 H -6.54163618561476 -7.70083915999935 8.99090001735030 H -6.79348931292052 -7.49780211395522 6.53085878573375 H -8.05066859902257 -2.89466335479720 4.83368630549717 H -6.32486653492104 -3.23110170867568 4.93466362744575 H -8.83927474701698 -0.52511160235975 4.73253640356692 H -8.15646258261428 1.83807104740064 4.35199571075582 H -4.72922598757923 -1.45514110881034 5.34949364587980 H -7.06064212726184 -3.46156653531732 9.31831469327871 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9154 N1-C8=1.4372 N1-C41=1.3542 Mo2-N1=1.9154 Mo2-N3=2.0355 Mo2-N6=2.1885 Mo2-N11=1.9840 Mo2-N40=2.1943 Mo2-C41=2.5617 Mo2-N60=2.0210 Mo2-C61=2.2081 N3-Mo2=2.0355 N3-C4=1.4496 N3-C81=1.3607 C4-N3=1.4496 C4-C5=1.5257 C4-H20=1.0959 C4-H21=1.1062 C5-C4=1.5257 C5-N6=1.4713 C5-H22=1.0936 C5-H23=1.0965 N6-Mo2=2.1885 N6-C5=1.4713 N6-C7=1.4769 N6-C9=1.4734 C7-N6=1.4769 C7-C8=1.5358 C7-H14=1.0920 C7-H15=1.0954 C8-N1=1.4372 C8-C7=1.5358 C8-H12=1.0985 C8-H13=1.1009 C9-N6=1.4734 C9-C10=1.5402 C9-H18=1.0946 C9-H19=1.0962 C10-C9=1.5402 C10-N11=1.4430 C10-H16=1.0971 C10-H17=1.0936 N11-Mo2=1.9840 N11-C10=1.4430 N11-C61=1.3620 H12-C8=1.0985 H13-C8=1.1009 H14-C7=1.0920 H15-C7=1.0954 H16-C10=1.0971 H17-C10=1.0936 H18-C9=1.0946 H19-C9=1.0962 H20-C4=1.0959 H21-C4=1.1062 H22-C5=1.0936 H23-C5=1.0965 C24-C25=1.5117 C24-H84=1.0878 C24-H85=1.0849 C24-H86=1.0885 C25-C24=1.5117 C25-O26=1.2185 C25-N27=1.3588 O26-C25=1.2185 N27-C25=1.3588 N27-C28=1.3879 N27-H87=1.0210 C28-N27=1.3879 C28-C29=1.3974 C28-C43=1.3919 C29-C28=1.3974 C29-C30=1.3787 C29-H88=1.0791 C30-C29=1.3787 C30-C31=1.3821 C30-H89=1.0784 C31-C30=1.3821 C31-F32=1.3593 C31-C33=1.3902 F32-C31=1.3593 C33-C31=1.3902 C33-C34=1.4931 C33-C43=1.3904 C34-C33=1.4931 C34-O35=1.2104 C34-C36=1.5197 O35-C34=1.2104 C36-C34=1.5197 C36-C37=1.4998 C36-H90=1.0921 C36-H91=1.0911 C37-C36=1.4998 C37-C38=1.3953 C37-C42=1.3927 C38-C37=1.3953 C38-C39=1.3857 C38-H92=1.0775 C39-C38=1.3857 C39-N40=1.3222 C39-H93=1.0788 N40-Mo2=2.1943 N40-C39=1.3222 N40-C41=1.3550 C41-N1=1.3542 C41-Mo2=2.5617 C41-N40=1.3550 C41-C42=1.3865 C42-C37=1.3927 C42-C41=1.3865 C42-H94=1.0798 C43-C28=1.3919 C43-C33=1.3904 C43-H95=1.0766 C44-C45=1.5110 C44-H96=1.0880 C44-H97=1.0878 C44-H98=1.0858 C45-C44=1.5110 C45-O46=1.2162 C45-N47=1.3625 O46-C45=1.2162 N47-C45=1.3625 N47-C48=1.4028 N47-H99=1.0121 C48-N47=1.4028 C48-C49=1.4002 C48-C63=1.3791 C49-C48=1.4002 C49-C50=1.3851 C49-H100=1.0782 C50-C49=1.3851 C50-C51=1.3780 C50-H101=1.0790 C51-C50=1.3780 C51-F52=1.3651 C51-C53=1.4061 F52-C51=1.3651 C53-C51=1.4061 C53-C54=1.4608 C53-C63=1.4110 C54-C53=1.4608 C54-O55=1.2359 C54-C56=1.5280 O55-C54=1.2359 C56-C54=1.5280 C56-C57=1.4995 C56-H102=1.0860 C56-H103=1.0907 C57-C56=1.4995 C57-C58=1.4107 C57-C62=1.3802 C58-C57=1.4107 C58-C59=1.3704 C58-H104=1.0779 C59-C58=1.3704 C59-N60=1.3385 C59-H105=1.0803 N60-Mo2=2.0210 N60-C59=1.3385 N60-C61=1.3706 C61-Mo2=2.2081 C61-N11=1.3620 C61-N60=1.3706 C61-C62=1.4067 C62-C57=1.3802 C62-C61=1.4067 C62-H106=1.0796 C63-C48=1.3791 C63-C53=1.4110 C63-H107=1.0771 C64-C65=1.5124 C64-H108=1.0860 C64-H109=1.0877 C64-H110=1.0880 C65-C64=1.5124 C65-O66=1.2142 C65-N67=1.3656 O66-C65=1.2142 N67-C65=1.3656 N67-C68=1.3986 N67-H111=1.0125 C68-N67=1.3986 C68-C69=1.3965 C68-C83=1.3854 C69-C68=1.3965 C69-C70=1.3854 C69-H112=1.0762 C70-C69=1.3854 C70-C71=1.3784 C70-H113=1.0789 C71-C70=1.3784 C71-F72=1.3585 C71-C73=1.4022 F72-C71=1.3585 C73-C71=1.4022 C73-C74=1.4593 C73-C83=1.4039 C74-C73=1.4593 C74-O75=1.2403 C74-C76=1.5138 O75-C74=1.2403 C76-C74=1.5138 C76-C77=1.4994 C76-H114=1.0947 C76-H115=1.0896 C77-C76=1.4994 C77-C78=1.3933 C77-C82=1.3814 C78-C77=1.3933 C78-C79=1.3813 C78-H116=1.0785 C79-C78=1.3813 C79-N80=1.3193 C79-H117=1.0836 N80-C79=1.3193 N80-C81=1.3373 C81-N3=1.3607 C81-N80=1.3373 C81-C82=1.4087 C82-C77=1.3814 C82-C81=1.4087 C82-H118=1.0773 C83-C68=1.3854 C83-C73=1.4039 C83-H119=1.0809 H84-C24=1.0878 H85-C24=1.0849 H86-C24=1.0885 H87-N27=1.0210 H88-C29=1.0791 H89-C30=1.0784 H90-C36=1.0921 H91-C36=1.0911 H92-C38=1.0775 H93-C39=1.0788 H94-C42=1.0798 H95-C43=1.0766 H96-C44=1.0880 H97-C44=1.0878 H98-C44=1.0858 H99-N47=1.0121 H100-C49=1.0782 H101-C50=1.0790 H102-C56=1.0860 H103-C56=1.0907 H104-C58=1.0779 H105-C59=1.0803 H106-C62=1.0796 H107-C63=1.0771 H108-C64=1.0860 H109-C64=1.0877 H110-C64=1.0880 H111-N67=1.0125 H112-C69=1.0762 H113-C70=1.0789 H114-C76=1.0947 H115-C76=1.0896 H116-C78=1.0785 H117-C79=1.0836 H118-C82=1.0773 H119-C83=1.0809 C H Rav=1.0868 sigma=0.0078 Rmin=1.0762 Rmax=1.1062 45 C C Rav=1.4299 sigma=0.0570 Rmin=1.3704 Rmax=1.5402 45 N H Rav=1.0152 sigma=0.0041 Rmin=1.0121 Rmax=1.0210 3 N C Rav=1.3880 sigma=0.0496 Rmin=1.3193 Rmax=1.4769 21 O C Rav=1.2226 sigma=0.0113 Rmin=1.2104 Rmax=1.2403 6 F C Rav=1.3610 sigma=0.0029 Rmin=1.3585 Rmax=1.3651 3 Mo C Rav=2.3849 sigma=0.1768 Rmin=2.2081 Rmax=2.5617 2 Mo N Rav=2.0564 sigma=0.1027 Rmin=1.9154 Rmax=2.1943 6 selected bond angles (degree) -------------------- C8-N1-Mo2=129.14 C41-N1-Mo2=101.79 C41-N1-C8=127.24 N3-Mo2-N1= 98.49 N6-Mo2-N1= 74.21 N6-Mo2-N3= 81.32 N11-Mo2-N1=124.23 N11-Mo2-N3=124.38 N11-Mo2-N6= 78.69 N40-Mo2-N1= 62.55 N40-Mo2-N3= 89.74 N40-Mo2-N6=133.95 N40-Mo2-N11=138.91 C41-Mo2-N1= 31.16 C41-Mo2-N3= 90.54 C41-Mo2-N6=102.67 C41-Mo2-N11=144.39 C41-Mo2-N40= 31.93 N60-Mo2-N1=153.17 N60-Mo2-N3= 91.61 N60-Mo2-N6=132.17 N60-Mo2-N11= 66.73 N60-Mo2-N40= 92.89 N60-Mo2-C41=124.77 C61-Mo2-N1=161.57 C61-Mo2-N3= 95.13 C61-Mo2-N6= 95.76 C61-Mo2-N11= 37.44 C61-Mo2-N40=130.12 C61-Mo2-C41=161.35 C61-Mo2-N60= 37.49 C4-N3-Mo2=112.46 C81-N3-Mo2=125.63 C81-N3-C4=116.49 C5-C4-N3=108.56 H20-C4-N3=110.74 H20-C4-C5=108.42 H21-C4-N3=110.63 H21-C4-C5=111.38 H21-C4-H20=107.08 N6-C5-C4=110.04 H22-C5-C4=107.58 H22-C5-N6=108.56 H23-C5-C4=110.77 H23-C5-N6=110.95 H23-C5-H22=108.84 C5-N6-Mo2=107.24 C7-N6-Mo2=108.94 C7-N6-C5=110.31 C9-N6-Mo2=109.39 C9-N6-C5=110.31 C9-N6-C7=110.57 C8-C7-N6=108.97 H14-C7-N6=107.40 H14-C7-C8=108.34 H15-C7-N6=110.80 H15-C7-C8=111.81 H15-C7-H14=109.39 C7-C8-N1=103.29 H12-C8-N1=111.97 H12-C8-C7=110.40 H13-C8-N1=111.06 H13-C8-C7=112.50 H13-C8-H12=107.66 C10-C9-N6=109.46 H18-C9-N6=108.04 H18-C9-C10=108.45 H19-C9-N6=110.91 H19-C9-C10=111.30 H19-C9-H18=108.59 N11-C10-C9=108.11 H16-C10-C9=110.16 H16-C10-N11=111.85 H17-C10-C9=111.07 H17-C10-N11=107.69 H17-C10-H16=107.94 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 88.44 N3-Mo2-N1-C41=283.20 N6-Mo2-N1-C8= 10.03 N6-Mo2-N1-C41=204.79 N11-Mo2-N1-C8=306.06 N11-Mo2-N1-C41=140.83 N40-Mo2-N1-C8=173.70 N40-Mo2-N1-C41= 8.47 C41-Mo2-N1-C8=165.24 N60-Mo2-N1-C8=199.41 N60-Mo2-N1-C41= 34.17 C61-Mo2-N1-C8=311.26 C61-Mo2-N1-C41=146.02 C4-N3-Mo2-N1=270.64 C4-N3-Mo2-N6=343.12 C4-N3-Mo2-N11= 52.94 C4-N3-Mo2-N40=208.46 C4-N3-Mo2-C41=240.39 C4-N3-Mo2-N60=115.58 C4-N3-Mo2-C61= 78.18 C81-N3-Mo2-N1=117.75 C81-N3-Mo2-N6=190.23 C81-N3-Mo2-N11=260.05 C81-N3-Mo2-N40= 55.58 C81-N3-Mo2-C41= 87.50 C81-N3-Mo2-N60=322.69 C81-N3-Mo2-C61=285.29 C5-C4-N3-Mo2= 40.67 C5-C4-N3-C81=196.22 H20-C4-N3-Mo2=159.60 H20-C4-N3-C81=315.15 H21-C4-N3-Mo2=278.17 H21-C4-N3-C81= 73.72 N6-C5-C4-N3=309.54 N6-C5-C4-H20=189.16 N6-C5-C4-H21= 71.58 H22-C5-C4-N3= 67.63 H22-C5-C4-H20=307.26 H22-C5-C4-H21=189.68 H23-C5-C4-N3=186.48 H23-C5-C4-H20= 66.11 H23-C5-C4-H21=308.53 C5-N6-Mo2-N1= 90.74 C5-N6-Mo2-N3=349.30 C5-N6-Mo2-N11=221.48 C5-N6-Mo2-N40= 70.46 C5-N6-Mo2-C41= 77.89 C5-N6-Mo2-N60=265.04 C5-N6-Mo2-C61=254.97 C7-N6-Mo2-N1=331.35 C7-N6-Mo2-N3=229.90 C7-N6-Mo2-N11=102.09 C7-N6-Mo2-N40=311.07 C7-N6-Mo2-C41=318.50 C7-N6-Mo2-N60=145.65 C7-N6-Mo2-C61=135.58 C9-N6-Mo2-N1=210.37 C9-N6-Mo2-N3=108.93 C9-N6-Mo2-N11=341.12 C9-N6-Mo2-N40=190.10 C9-N6-Mo2-C41=197.53 C9-N6-Mo2-N60= 24.68 C9-N6-Mo2-C61= 14.61 Mo2-N6-C5-C4= 34.98 Mo2-N6-C5-H22=277.49 Mo2-N6-C5-H23=157.93 C7-N6-C5-C4=153.49 C7-N6-C5-H22= 36.00 C7-N6-C5-H23=276.44 C9-N6-C5-C4=275.94 C9-N6-C5-H22=158.45 C9-N6-C5-H23= 38.89 C8-C7-N6-Mo2= 42.92 C8-C7-N6-C5=285.45 C8-C7-N6-C9=163.16 H14-C7-N6-Mo2=285.77 H14-C7-N6-C5=168.30 H14-C7-N6-C9= 46.01 H15-C7-N6-Mo2=166.35 H15-C7-N6-C5= 48.88 H15-C7-N6-C9=286.59 C7-C8-N1-Mo2= 10.44 C7-C8-N1-C41=172.17 H12-C8-N1-Mo2=129.22 H12-C8-N1-C41=290.96 H13-C8-N1-Mo2=249.61 H13-C8-N1-C41= 51.35 N1-C8-C7-N6=325.89 N1-C8-C7-H14= 82.45 N1-C8-C7-H15=203.07 H12-C8-C7-N6=206.03 H12-C8-C7-H14=322.59 H12-C8-C7-H15= 83.21 H13-C8-C7-N6= 85.73 H13-C8-C7-H14=202.29 H13-C8-C7-H15=322.91 C10-C9-N6-Mo2= 36.67 C10-C9-N6-C5=154.40 C10-C9-N6-C7=276.70 H18-C9-N6-Mo2=278.76 H18-C9-N6-C5= 36.49 H18-C9-N6-C7=158.79 H19-C9-N6-Mo2=159.86 H19-C9-N6-C5=277.59 H19-C9-N6-C7= 39.89 N11-C10-C9-N6=320.43 N11-C10-C9-H18= 78.08 N11-C10-C9-H19=197.47 H16-C10-C9-N6=197.93 H16-C10-C9-H18=315.59 H16-C10-C9-H19= 74.97 H17-C10-C9-N6= 78.38 H17-C10-C9-H18=196.03 H17-C10-C9-H19=315.42 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 338 : : # atomic orbitals 337 : : # shells 191 : : # electrons 365 : : 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 -206.6519807 -0.206652E+03 0.173E-04 0.02 0.0 T 2 -206.6519804 0.264800E-06 0.167E-03 0.02 5.5 T 3 -206.6519807 -0.265445E-06 0.162E-04 0.02 56.5 T 4 -206.6519806 0.457160E-08 0.199E-04 0.02 46.1 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8316578 -22.6306 ... ... ... ... 177 2.0000 -0.3923061 -10.6752 178 2.0000 -0.3907026 -10.6316 179 2.0000 -0.3847342 -10.4691 180 2.0000 -0.3681603 -10.0182 181 2.0000 -0.3667075 -9.9786 182 2.0000 -0.3309224 -9.0049 183 0.4997 -0.2909796 -7.9180 (HOMO) 184 0.3174 -0.2902534 -7.8982 (LUMO) 185 0.1829 -0.2895585 -7.8793 186 0.0000 -0.2813205 -7.6551 187 -0.2677944 -7.2871 188 -0.2569558 -6.9921 ... ... ... 337 1.3900516 37.8252 ------------------------------------------------------------- HL-Gap 0.0007263 Eh 0.0198 eV Fermi-level -0.3010877 Eh -8.1930 eV SCC (total) 0 d, 0 h, 0 min, 0.177 sec SCC setup ... 0 min, 0.003 sec ( 1.894%) Dispersion ... 0 min, 0.005 sec ( 2.651%) classical contributions ... 0 min, 0.000 sec ( 0.171%) integral evaluation ... 0 min, 0.016 sec ( 8.764%) iterations ... 0 min, 0.080 sec ( 44.865%) molecular gradient ... 0 min, 0.072 sec ( 40.496%) printout ... 0 min, 0.002 sec ( 1.128%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -203.916568187191 Eh :: :: total w/o Gsasa/hb -203.867373448911 Eh :: :: gradient norm 0.000524997923 Eh/a0 :: :: HOMO-LUMO gap 0.019762520659 eV :: ::.................................................:: :: SCC energy -206.651980649967 Eh :: :: -> isotropic ES 0.348362181184 Eh :: :: -> anisotropic ES -0.001125318530 Eh :: :: -> anisotropic XC 0.070686127088 Eh :: :: -> dispersion -0.192357727531 Eh :: :: -> Gsolv -0.091390598650 Eh :: :: -> Gelec -0.042195860371 Eh :: :: -> Gsasa -0.053718618151 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.721121463736 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000568 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00051 estimated CPU time 130.91 min estimated wall time 10.92 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -16.87 2.55 10.20 17.40 20.94 23.91 eigval : 28.42 30.32 33.72 34.73 37.79 38.45 eigval : 43.51 43.79 51.29 56.15 59.09 63.58 eigval : 65.25 68.26 74.71 77.99 81.11 83.57 eigval : 90.56 95.47 96.06 103.08 106.48 115.12 eigval : 118.46 122.19 123.24 125.75 127.47 132.31 eigval : 140.06 147.71 157.83 162.34 172.30 173.23 eigval : 177.53 179.07 184.68 185.61 193.18 196.97 eigval : 209.17 218.52 228.86 235.24 238.52 251.07 eigval : 258.81 269.91 277.96 282.05 288.70 291.25 eigval : 295.77 304.77 306.74 316.40 317.76 318.80 eigval : 321.66 341.38 353.57 358.19 359.78 362.61 eigval : 365.33 371.54 373.79 377.69 378.95 381.27 eigval : 384.29 386.72 389.93 404.53 416.10 424.85 eigval : 432.96 433.80 442.82 459.30 478.29 479.16 eigval : 486.57 489.05 490.23 493.78 496.91 503.16 eigval : 511.36 513.51 523.10 527.92 531.58 535.86 eigval : 543.78 549.60 552.39 557.57 561.49 563.37 eigval : 566.34 570.88 573.63 579.49 589.17 592.87 eigval : 616.53 618.04 620.88 624.96 625.30 632.49 eigval : 634.30 640.30 648.11 653.48 654.56 658.13 eigval : 671.07 676.13 681.78 698.79 707.89 716.48 eigval : 718.53 751.60 764.56 767.06 772.77 774.91 eigval : 778.92 787.56 788.58 793.10 795.19 798.46 eigval : 814.77 815.17 824.45 828.79 829.57 851.72 eigval : 860.34 861.44 870.40 870.84 871.93 881.35 eigval : 881.73 888.29 893.66 898.07 901.01 903.79 eigval : 905.32 907.35 909.16 916.38 925.97 935.90 eigval : 948.24 959.55 967.35 971.50 972.09 976.87 eigval : 977.42 985.10 989.76 999.42 1000.39 1001.44 eigval : 1002.55 1003.14 1005.70 1006.02 1015.11 1028.71 eigval : 1030.71 1035.44 1041.25 1042.31 1047.80 1052.03 eigval : 1073.46 1079.09 1082.74 1089.19 1100.04 1104.43 eigval : 1116.67 1118.83 1121.48 1127.53 1128.68 1131.31 eigval : 1145.27 1148.69 1152.76 1166.43 1169.70 1170.64 eigval : 1173.93 1177.71 1182.99 1188.24 1189.32 1189.47 eigval : 1191.90 1200.72 1205.56 1207.80 1214.73 1219.95 eigval : 1221.02 1224.82 1226.70 1227.29 1228.92 1234.23 eigval : 1237.60 1238.71 1240.35 1252.54 1256.97 1266.70 eigval : 1270.95 1280.25 1283.01 1289.98 1291.23 1294.30 eigval : 1295.88 1300.33 1314.26 1324.39 1328.14 1330.13 eigval : 1335.51 1336.30 1339.27 1342.58 1343.47 1344.34 eigval : 1346.67 1365.87 1367.38 1369.92 1375.25 1399.35 eigval : 1401.14 1406.45 1411.83 1413.84 1421.55 1431.95 eigval : 1432.52 1436.85 1440.15 1444.30 1446.09 1446.57 eigval : 1447.33 1449.39 1453.87 1454.12 1455.83 1457.26 eigval : 1459.91 1461.52 1462.37 1462.77 1463.94 1470.70 eigval : 1476.38 1477.38 1490.57 1493.61 1498.97 1514.08 eigval : 1521.88 1536.39 1539.87 1545.31 1551.20 1555.15 eigval : 1568.18 1570.21 1572.08 1581.55 1587.06 1673.69 eigval : 1692.02 1706.55 1712.83 2789.47 2861.00 2899.82 eigval : 2915.32 2922.46 2926.45 2927.84 2937.03 2942.75 eigval : 2952.22 2962.26 2967.43 2980.72 2983.34 2989.01 eigval : 2996.97 3011.41 3026.34 3026.71 3026.80 3029.29 eigval : 3029.94 3033.51 3039.33 3045.62 3066.39 3068.73 eigval : 3069.61 3076.22 3078.39 3090.95 3091.29 3094.12 eigval : 3096.53 3098.13 3098.74 3105.44 3106.66 3109.08 eigval : 3109.32 3113.98 3119.78 3130.89 3133.47 3136.19 eigval : 3214.78 3398.58 3403.32 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8316582 -22.6306 ... ... ... ... 171 2.0000 -0.4082104 -11.1080 172 2.0000 -0.4027361 -10.9590 173 2.0000 -0.4020495 -10.9403 174 2.0000 -0.3976087 -10.8195 175 2.0000 -0.3956154 -10.7652 176 2.0000 -0.3948754 -10.7451 177 2.0000 -0.3923065 -10.6752 178 2.0000 -0.3907032 -10.6316 179 2.0000 -0.3847343 -10.4692 180 2.0000 -0.3681603 -10.0182 181 2.0000 -0.3667077 -9.9786 182 2.0000 -0.3309226 -9.0049 183 0.4999 -0.2909805 -7.9180 (HOMO) 184 0.3172 -0.2902527 -7.8982 (LUMO) 185 0.1828 -0.2895585 -7.8793 186 0.0000 -0.2813203 -7.6551 187 -0.2677946 -7.2871 188 -0.2569562 -6.9921 189 -0.2540422 -6.9128 190 -0.2527312 -6.8772 191 -0.2502523 -6.8097 192 -0.2457392 -6.6869 193 -0.2366342 -6.4391 194 -0.2344271 -6.3791 ... ... ... 337 1.3900519 37.8252 ------------------------------------------------------------- HL-Gap 0.0007278 Eh 0.0198 eV Fermi-level -0.3010879 Eh -8.1930 eV # Z covCN q C6AA α(0) 1 7 N 2.767 -0.214 25.663 7.524 2 42 Mo 7.106 0.373 372.199 39.680 3 7 N 2.689 -0.245 26.387 7.629 4 6 C 3.886 0.023 20.135 6.379 5 6 C 3.850 -0.018 20.856 6.496 6 7 N 3.543 -0.087 22.924 7.111 7 6 C 3.839 -0.022 20.941 6.510 8 6 C 3.794 0.011 20.392 6.431 9 6 C 3.825 -0.017 20.852 6.498 10 6 C 3.826 0.010 20.394 6.426 11 7 N 2.716 -0.239 26.240 7.608 12 1 H 0.923 0.078 1.997 2.210 13 1 H 0.923 0.068 2.109 2.271 14 1 H 0.924 0.095 1.827 2.114 15 1 H 0.924 0.084 1.940 2.178 16 1 H 0.924 0.063 2.167 2.302 17 1 H 0.924 0.075 2.032 2.229 18 1 H 0.924 0.071 2.070 2.250 19 1 H 0.924 0.080 1.981 2.201 20 1 H 0.924 0.059 2.213 2.327 21 1 H 0.922 0.035 2.511 2.478 22 1 H 0.924 0.089 1.889 2.150 23 1 H 0.924 0.076 2.016 2.220 24 6 C 3.757 -0.149 23.437 6.902 25 6 C 2.747 0.284 22.196 7.714 26 8 O 0.858 -0.458 22.867 6.411 27 7 N 2.698 -0.186 25.022 7.429 28 6 C 2.903 0.083 26.146 8.384 29 6 C 2.931 -0.050 29.254 8.870 30 6 C 2.915 -0.048 29.189 8.859 31 6 C 2.789 0.160 24.525 8.112 32 9 F 0.786 -0.241 11.673 4.036 33 6 C 2.967 -0.029 28.717 8.790 34 6 C 2.824 0.250 22.808 7.825 35 8 O 0.857 -0.380 21.292 6.187 36 6 C 3.811 -0.096 22.325 6.725 37 6 C 2.984 0.035 27.218 8.558 38 6 C 2.916 -0.057 29.415 8.894 39 6 C 2.884 0.061 26.626 8.460 40 7 N 2.727 -0.124 23.704 7.231 41 6 C 3.471 0.147 20.074 6.720 42 6 C 2.915 -0.069 29.731 8.941 43 6 C 2.928 -0.051 29.267 8.872 44 6 C 3.758 -0.153 23.522 6.915 45 6 C 2.746 0.281 22.243 7.722 46 8 O 0.858 -0.462 22.956 6.424 47 7 N 2.697 -0.162 24.496 7.351 48 6 C 2.899 0.065 26.543 8.447 49 6 C 2.925 -0.068 29.684 8.935 50 6 C 2.915 -0.053 29.318 8.879 51 6 C 2.783 0.144 24.857 8.166 52 9 F 0.786 -0.256 11.827 4.062 53 6 C 2.959 -0.047 29.166 8.858 54 6 C 2.837 0.209 23.582 7.958 55 8 O 0.858 -0.476 23.263 6.467 56 6 C 3.809 -0.083 22.081 6.689 57 6 C 2.986 0.030 27.330 8.576 58 6 C 2.916 -0.057 29.424 8.895 59 6 C 2.883 0.054 26.792 8.486 60 7 N 2.724 -0.155 24.347 7.328 61 6 C 3.756 0.144 18.304 6.100 62 6 C 2.913 -0.076 29.887 8.964 63 6 C 2.937 -0.044 29.083 8.845 64 6 C 3.758 -0.154 23.530 6.916 65 6 C 2.745 0.282 22.232 7.720 66 8 O 0.857 -0.444 22.584 6.372 67 7 N 2.698 -0.157 24.393 7.335 68 6 C 2.899 0.070 26.427 8.429 69 6 C 2.922 -0.050 29.243 8.868 70 6 C 2.916 -0.049 29.228 8.865 71 6 C 2.783 0.154 24.644 8.131 72 9 F 0.786 -0.249 11.751 4.049 73 6 C 2.962 -0.031 28.778 8.799 74 6 C 2.826 0.222 23.323 7.913 75 8 O 0.858 -0.478 23.312 6.473 76 6 C 3.810 -0.078 21.983 6.674 77 6 C 2.979 0.037 27.168 8.550 78 6 C 2.916 -0.069 29.711 8.938 79 6 C 2.900 0.054 26.787 8.486 80 7 N 1.855 -0.266 27.772 7.811 81 6 C 2.952 0.167 24.399 8.102 82 6 C 2.921 -0.072 29.804 8.953 83 6 C 2.940 -0.051 29.277 8.874 84 1 H 0.925 0.077 2.010 2.217 85 1 H 0.925 0.059 2.209 2.324 86 1 H 0.925 0.079 1.990 2.206 87 1 H 0.860 0.240 0.922 1.505 88 1 H 0.926 0.059 2.208 2.324 89 1 H 0.926 0.070 2.089 2.260 90 1 H 0.924 0.091 1.869 2.138 91 1 H 0.924 0.094 1.842 2.123 92 1 H 0.926 0.066 2.129 2.282 93 1 H 0.926 0.077 2.015 2.220 94 1 H 0.926 0.057 2.231 2.336 95 1 H 0.926 0.087 1.913 2.163 96 1 H 0.925 0.074 2.039 2.233 97 1 H 0.925 0.079 1.991 2.207 98 1 H 0.925 0.071 2.071 2.251 99 1 H 0.860 0.192 1.150 1.680 100 1 H 0.926 0.057 2.235 2.338 101 1 H 0.926 0.068 2.112 2.273 102 1 H 0.925 0.065 2.139 2.287 103 1 H 0.924 0.054 2.270 2.356 104 1 H 0.926 0.046 2.371 2.408 105 1 H 0.926 0.063 2.168 2.302 106 1 H 0.926 0.053 2.286 2.364 107 1 H 0.926 0.065 2.146 2.291 108 1 H 0.925 0.078 1.995 2.209 109 1 H 0.925 0.074 2.040 2.233 110 1 H 0.925 0.075 2.036 2.231 111 1 H 0.860 0.189 1.166 1.692 112 1 H 0.926 0.082 1.956 2.187 113 1 H 0.926 0.064 2.147 2.291 114 1 H 0.924 0.064 2.150 2.293 115 1 H 0.925 0.073 2.056 2.242 116 1 H 0.926 0.030 2.590 2.517 117 1 H 0.925 0.030 2.580 2.512 118 1 H 0.926 0.037 2.494 2.469 119 1 H 0.926 0.060 2.195 2.317 Mol. C6AA /au·bohr⁶ : 187088.486908 Mol. C8AA /au·bohr⁸ : 4955370.480242 Mol. α(0) /au : 679.748207 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 3.418 -- 41 C 1.175 8 C 0.995 2 Mo 0.956 2 42 Mo 5.893 -- 1 N 0.956 3 N 0.885 11 N 0.836 60 N 0.737 40 N 0.591 6 N 0.491 61 C 0.277 3 7 N 3.368 -- 81 C 1.195 4 C 0.995 2 Mo 0.885 4 6 C 3.989 -- 3 N 0.995 5 C 0.990 20 H 0.957 21 H 0.938 5 6 C 3.967 -- 4 C 0.990 6 N 0.965 23 H 0.964 22 H 0.947 6 7 N 3.521 -- 9 C 0.969 5 C 0.965 7 C 0.963 2 Mo 0.491 7 6 C 3.960 -- 8 C 0.991 15 H 0.964 6 N 0.963 14 H 0.953 8 6 C 3.978 -- 1 N 0.995 7 C 0.991 12 H 0.951 13 H 0.944 9 6 C 3.962 -- 10 C 0.976 6 N 0.969 19 H 0.964 18 H 0.951 10 6 C 3.981 -- 11 N 1.000 9 C 0.976 17 H 0.958 16 H 0.958 11 7 N 3.326 -- 61 C 1.181 10 C 1.000 2 Mo 0.836 12 1 H 0.991 -- 8 C 0.951 13 1 H 0.992 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.953 15 1 H 0.992 -- 7 C 0.964 16 1 H 0.995 -- 10 C 0.958 17 1 H 0.993 -- 10 C 0.958 18 1 H 0.994 -- 9 C 0.951 19 1 H 0.993 -- 9 C 0.964 20 1 H 0.996 -- 4 C 0.957 21 1 H 0.997 -- 4 C 0.938 22 1 H 0.992 -- 5 C 0.947 23 1 H 0.993 -- 5 C 0.964 24 6 C 3.991 -- 25 C 0.989 85 H 0.982 84 H 0.966 86 H 0.962 25 6 C 3.943 -- 26 O 1.673 27 N 1.218 24 C 0.989 26 8 O 1.986 -- 25 C 1.673 27 N 0.157 27 7 N 3.507 -- 25 C 1.218 28 C 1.106 87 H 0.865 26 O 0.157 28 6 C 3.969 -- 43 C 1.374 29 C 1.344 27 N 1.106 29 6 C 3.979 -- 30 C 1.459 28 C 1.344 88 H 0.962 30 6 C 3.987 -- 29 C 1.459 31 C 1.391 89 H 0.963 31 6 C 3.872 -- 30 C 1.391 33 C 1.351 32 F 0.942 32 9 F 1.062 -- 31 C 0.942 33 6 C 3.982 -- 43 C 1.395 31 C 1.351 34 C 0.995 34 6 C 3.889 -- 35 O 1.827 33 C 0.995 36 C 0.970 35 8 O 2.042 -- 34 C 1.827 36 6 C 3.991 -- 37 C 1.007 34 C 0.970 90 H 0.950 91 H 0.937 37 6 C 3.950 -- 42 C 1.397 38 C 1.378 36 C 1.007 38 6 C 3.963 -- 39 C 1.423 37 C 1.378 92 H 0.965 39 6 C 3.956 -- 38 C 1.423 40 N 1.382 93 H 0.951 40 7 N 3.469 -- 39 C 1.382 41 C 1.212 2 Mo 0.591 41 6 C 3.939 -- 42 C 1.336 40 N 1.212 1 N 1.175 42 6 C 3.975 -- 37 C 1.397 41 C 1.336 94 H 0.960 43 6 C 3.977 -- 33 C 1.395 28 C 1.374 95 H 0.955 44 6 C 3.990 -- 45 C 0.988 98 H 0.983 97 H 0.966 96 H 0.965 45 6 C 3.939 -- 46 O 1.681 47 N 1.212 44 C 0.988 46 8 O 1.990 -- 45 C 1.681 47 N 0.166 47 7 N 3.488 -- 45 C 1.212 48 C 1.062 99 H 0.931 46 O 0.166 48 6 C 3.952 -- 63 C 1.430 49 C 1.324 47 N 1.062 49 6 C 3.869 -- 50 C 1.419 48 C 1.324 100 H 0.966 50 6 C 3.977 -- 51 C 1.431 49 C 1.419 101 H 0.965 51 6 C 3.804 -- 50 C 1.431 53 C 1.292 52 F 0.927 52 9 F 1.048 -- 51 C 0.927 53 6 C 3.911 -- 63 C 1.311 51 C 1.292 54 C 1.096 54 6 C 3.785 -- 55 O 1.647 53 C 1.096 56 C 0.950 55 8 O 1.848 -- 54 C 1.647 56 6 C 3.991 -- 57 C 0.999 103 H 0.969 102 H 0.962 54 C 0.950 57 6 C 3.966 -- 62 C 1.468 58 C 1.290 56 C 0.999 58 6 C 3.975 -- 59 C 1.516 57 C 1.290 104 H 0.967 59 6 C 3.967 -- 58 C 1.516 60 N 1.289 105 H 0.950 60 7 N 3.459 -- 59 C 1.289 61 C 1.153 2 Mo 0.737 61 6 C 3.969 -- 62 C 1.232 11 N 1.181 60 N 1.153 2 Mo 0.277 62 6 C 3.964 -- 57 C 1.468 61 C 1.232 106 H 0.952 63 6 C 3.920 -- 48 C 1.430 53 C 1.311 107 H 0.957 64 6 C 3.990 -- 65 C 0.987 108 H 0.982 109 H 0.966 110 H 0.965 65 6 C 3.939 -- 66 O 1.695 67 N 1.198 64 C 0.987 66 8 O 2.005 -- 65 C 1.695 67 N 0.162 67 7 N 3.496 -- 65 C 1.198 68 C 1.080 111 H 0.932 66 O 0.162 68 6 C 3.963 -- 83 C 1.404 69 C 1.341 67 N 1.080 69 6 C 3.906 -- 70 C 1.423 68 C 1.341 112 H 0.960 70 6 C 3.981 -- 71 C 1.428 69 C 1.423 113 H 0.965 71 6 C 3.825 -- 70 C 1.428 73 C 1.299 72 F 0.938 72 9 F 1.060 -- 71 C 0.938 73 6 C 3.941 -- 83 C 1.338 71 C 1.299 74 C 1.093 74 6 C 3.796 -- 75 O 1.623 73 C 1.093 76 C 0.983 75 8 O 1.888 -- 74 C 1.623 76 6 C 3.992 -- 77 C 1.009 74 C 0.983 115 H 0.949 114 H 0.938 77 6 C 3.981 -- 82 C 1.459 78 C 1.371 76 C 1.009 78 6 C 3.956 -- 79 C 1.435 77 C 1.371 116 H 0.969 79 6 C 3.982 -- 80 N 1.440 78 C 1.435 117 H 0.962 82 C 0.103 80 7 N 3.085 -- 79 C 1.440 81 C 1.305 81 6 C 3.968 -- 80 N 1.305 82 C 1.288 3 N 1.195 82 6 C 3.970 -- 77 C 1.459 81 C 1.288 118 H 0.958 79 C 0.103 83 6 C 3.928 -- 68 C 1.404 73 C 1.338 119 H 0.960 84 1 H 0.993 -- 24 C 0.966 85 1 H 0.996 -- 24 C 0.982 86 1 H 0.993 -- 24 C 0.962 87 1 H 0.942 -- 27 N 0.865 88 1 H 0.996 -- 29 C 0.962 89 1 H 0.994 -- 30 C 0.963 90 1 H 0.989 -- 36 C 0.950 91 1 H 0.990 -- 36 C 0.937 92 1 H 0.994 -- 38 C 0.965 93 1 H 0.992 -- 39 C 0.951 94 1 H 0.996 -- 42 C 0.960 95 1 H 0.992 -- 43 C 0.955 96 1 H 0.994 -- 44 C 0.965 97 1 H 0.993 -- 44 C 0.966 98 1 H 0.995 -- 44 C 0.983 99 1 H 0.963 -- 47 N 0.931 100 1 H 0.996 -- 49 C 0.966 101 1 H 0.994 -- 50 C 0.965 102 1 H 0.991 -- 56 C 0.962 103 1 H 0.994 -- 56 C 0.969 104 1 H 0.997 -- 58 C 0.967 105 1 H 0.994 -- 59 C 0.950 106 1 H 0.996 -- 62 C 0.952 107 1 H 0.996 -- 63 C 0.957 108 1 H 0.994 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.966 110 1 H 0.994 -- 64 C 0.965 111 1 H 0.964 -- 67 N 0.932 112 1 H 0.993 -- 69 C 0.960 113 1 H 0.995 -- 70 C 0.965 114 1 H 0.987 -- 76 C 0.938 115 1 H 0.991 -- 76 C 0.949 116 1 H 0.999 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.962 118 1 H 0.998 -- 82 C 0.958 119 1 H 0.996 -- 83 C 0.960 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.043 3.502 -0.296 full: 6.206 2.056 -0.266 16.629 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -48.658 -47.776 17.135 97.777 -3.028 31.524 q+dip: -40.101 -32.627 8.291 101.916 -19.083 31.811 full: -42.080 -30.261 5.728 100.272 -20.016 36.352 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1049.9471465 center of mass at/Å : -4.7374545 -0.1442717 5.6538401 moments of inertia/u·Å² : 0.1275096E+05 0.1810236E+05 0.2409646E+05 rotational constants/cm⁻¹ : 0.1322068E-02 0.9312397E-03 0.6995897E-03 * 114 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9153926 2 42 Mo 3 7 N 2.0354940 3 7 N 4 6 C 1.4496268 4 6 C 5 6 C 1.5257468 2 42 Mo 6 7 N 2.1885406 5 6 C 6 7 N 1.4712856 6 7 N 7 6 C 1.4769353 1 7 N 8 6 C 1.4371593 7 6 C 8 6 C 1.5357503 6 7 N 9 6 C 1.4733809 9 6 C 10 6 C 1.5401789 2 42 Mo 11 7 N 1.9840035 10 6 C 11 7 N 1.4429988 8 6 C 12 1 H 1.0985412 8 6 C 13 1 H 1.1009046 7 6 C 14 1 H 1.0920490 7 6 C 15 1 H 1.0954365 10 6 C 16 1 H 1.0971267 10 6 C 17 1 H 1.0936304 9 6 C 18 1 H 1.0945937 9 6 C 19 1 H 1.0961629 4 6 C 20 1 H 1.0959056 4 6 C 21 1 H 1.1062019 5 6 C 22 1 H 1.0935830 5 6 C 23 1 H 1.0964768 25 6 C 26 8 O 1.2185201 25 6 C 27 7 N 1.3588459 27 7 N 28 6 C 1.3879063 28 6 C 29 6 C 1.3974483 29 6 C 30 6 C 1.3787450 30 6 C 31 6 C 1.3821014 31 6 C 33 6 C 1.3901667 34 6 C 35 8 O 1.2104141 37 6 C 38 6 C 1.3952845 38 6 C 39 6 C 1.3857174 39 6 C 40 7 N 1.3221950 1 7 N 41 6 C 1.3541613 40 7 N 41 6 C 1.3550391 37 6 C 42 6 C 1.3927312 41 6 C 42 6 C 1.3865024 28 6 C 43 6 C 1.3919328 33 6 C 43 6 C 1.3904302 45 6 C 46 8 O 1.2162365 45 6 C 47 7 N 1.3624552 47 7 N 48 6 C 1.4027559 48 6 C 49 6 C 1.4002036 49 6 C 50 6 C 1.3850535 50 6 C 51 6 C 1.3780228 51 6 C 53 6 C 1.4060541 54 6 C 55 8 O 1.2358853 57 6 C 58 6 C 1.4107401 58 6 C 59 6 C 1.3703748 2 42 Mo 60 7 N 2.0209724 59 6 C 60 7 N 1.3384901 2 42 Mo 61 6 C 2.2081181 (max) 11 7 N 61 6 C 1.3620029 60 7 N 61 6 C 1.3706238 57 6 C 62 6 C 1.3801791 61 6 C 62 6 C 1.4067252 48 6 C 63 6 C 1.3791283 53 6 C 63 6 C 1.4109607 65 6 C 66 8 O 1.2141605 65 6 C 67 7 N 1.3655754 67 7 N 68 6 C 1.3986418 68 6 C 69 6 C 1.3965124 69 6 C 70 6 C 1.3853728 70 6 C 71 6 C 1.3783648 71 6 C 73 6 C 1.4021759 74 6 C 75 8 O 1.2402508 77 6 C 78 6 C 1.3933115 78 6 C 79 6 C 1.3813276 79 6 C 80 7 N 1.3193081 3 7 N 81 6 C 1.3606874 80 7 N 81 6 C 1.3373370 77 6 C 82 6 C 1.3813703 81 6 C 82 6 C 1.4087380 68 6 C 83 6 C 1.3854097 73 6 C 83 6 C 1.4039246 24 6 C 84 1 H 1.0877551 24 6 C 85 1 H 1.0848952 24 6 C 86 1 H 1.0884858 27 7 N 87 1 H 1.0210436 29 6 C 88 1 H 1.0790637 30 6 C 89 1 H 1.0784206 36 6 C 90 1 H 1.0921471 36 6 C 91 1 H 1.0911217 38 6 C 92 1 H 1.0774545 39 6 C 93 1 H 1.0788039 42 6 C 94 1 H 1.0797646 43 6 C 95 1 H 1.0765501 44 6 C 96 1 H 1.0879850 44 6 C 97 1 H 1.0878249 44 6 C 98 1 H 1.0858294 47 7 N 99 1 H 1.0120668 (min) 49 6 C 100 1 H 1.0781989 50 6 C 101 1 H 1.0789994 56 6 C 102 1 H 1.0860078 56 6 C 103 1 H 1.0907226 58 6 C 104 1 H 1.0778773 59 6 C 105 1 H 1.0802998 62 6 C 106 1 H 1.0795530 63 6 C 107 1 H 1.0770831 64 6 C 108 1 H 1.0859926 64 6 C 109 1 H 1.0877461 64 6 C 110 1 H 1.0879550 67 7 N 111 1 H 1.0124989 69 6 C 112 1 H 1.0762237 70 6 C 113 1 H 1.0789183 76 6 C 114 1 H 1.0947020 76 6 C 115 1 H 1.0896398 78 6 C 116 1 H 1.0784619 79 6 C 117 1 H 1.0836040 82 6 C 118 1 H 1.0772519 83 6 C 119 1 H 1.0809178 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0868193 1.1062019 1.0762237 6 C 6 C 33 1.4041420 1.5401789 1.3703748 1 H 7 N 3 1.0152031 1.0210436 1.0120668 6 C 7 N 21 1.3879720 1.4769353 1.3193081 6 C 8 O 6 1.2225779 1.2402508 1.2104141 6 C 42 Mo 1 2.2081181 2.2081181 2.2081181 7 N 42 Mo 5 2.0288806 2.1885406 1.9153926 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -16.87 2.55 10.20 17.40 20.94 23.91 eigval : 28.42 30.32 33.72 34.73 37.79 38.45 eigval : 43.51 43.79 51.29 56.15 59.09 63.58 eigval : 65.25 68.26 74.71 77.99 81.11 83.57 eigval : 90.56 95.47 96.06 103.08 106.48 115.12 eigval : 118.46 122.19 123.24 125.75 127.47 132.31 eigval : 140.06 147.71 157.83 162.34 172.30 173.23 eigval : 177.53 179.07 184.68 185.61 193.18 196.97 eigval : 209.17 218.52 228.86 235.24 238.52 251.07 eigval : 258.81 269.91 277.96 282.05 288.70 291.25 eigval : 295.77 304.77 306.74 316.40 317.76 318.80 eigval : 321.66 341.38 353.57 358.19 359.78 362.61 eigval : 365.33 371.54 373.79 377.69 378.95 381.27 eigval : 384.29 386.72 389.93 404.53 416.10 424.85 eigval : 432.96 433.80 442.82 459.30 478.29 479.16 eigval : 486.57 489.05 490.23 493.78 496.91 503.16 eigval : 511.36 513.51 523.10 527.92 531.58 535.86 eigval : 543.78 549.60 552.39 557.57 561.49 563.37 eigval : 566.34 570.88 573.63 579.49 589.17 592.87 eigval : 616.53 618.04 620.88 624.96 625.30 632.49 eigval : 634.30 640.30 648.11 653.48 654.56 658.13 eigval : 671.07 676.13 681.78 698.79 707.89 716.48 eigval : 718.53 751.60 764.56 767.06 772.77 774.91 eigval : 778.92 787.56 788.58 793.10 795.19 798.46 eigval : 814.77 815.17 824.45 828.79 829.57 851.72 eigval : 860.34 861.44 870.40 870.84 871.93 881.35 eigval : 881.73 888.29 893.66 898.07 901.01 903.79 eigval : 905.32 907.35 909.16 916.38 925.97 935.90 eigval : 948.24 959.55 967.35 971.50 972.09 976.87 eigval : 977.42 985.10 989.76 999.42 1000.39 1001.44 eigval : 1002.55 1003.14 1005.70 1006.02 1015.11 1028.71 eigval : 1030.71 1035.44 1041.25 1042.31 1047.80 1052.03 eigval : 1073.46 1079.09 1082.74 1089.19 1100.04 1104.43 eigval : 1116.67 1118.83 1121.48 1127.53 1128.68 1131.31 eigval : 1145.27 1148.69 1152.76 1166.43 1169.70 1170.64 eigval : 1173.93 1177.71 1182.99 1188.24 1189.32 1189.47 eigval : 1191.90 1200.72 1205.56 1207.80 1214.73 1219.95 eigval : 1221.02 1224.82 1226.70 1227.29 1228.92 1234.23 eigval : 1237.60 1238.71 1240.35 1252.54 1256.97 1266.70 eigval : 1270.95 1280.25 1283.01 1289.98 1291.23 1294.30 eigval : 1295.88 1300.33 1314.26 1324.39 1328.14 1330.13 eigval : 1335.51 1336.30 1339.27 1342.58 1343.47 1344.34 eigval : 1346.67 1365.87 1367.38 1369.92 1375.25 1399.35 eigval : 1401.14 1406.45 1411.83 1413.84 1421.55 1431.95 eigval : 1432.52 1436.85 1440.15 1444.30 1446.09 1446.57 eigval : 1447.33 1449.39 1453.87 1454.12 1455.83 1457.26 eigval : 1459.91 1461.52 1462.37 1462.77 1463.94 1470.70 eigval : 1476.38 1477.38 1490.57 1493.61 1498.97 1514.08 eigval : 1521.88 1536.39 1539.87 1545.31 1551.20 1555.15 eigval : 1568.18 1570.21 1572.08 1581.55 1587.06 1673.69 eigval : 1692.02 1706.55 1712.83 2789.47 2861.00 2899.82 eigval : 2915.32 2922.46 2926.45 2927.84 2937.03 2942.75 eigval : 2952.22 2962.26 2967.43 2980.72 2983.34 2989.01 eigval : 2996.97 3011.41 3026.34 3026.71 3026.80 3029.29 eigval : 3029.94 3033.51 3039.33 3045.62 3066.39 3068.73 eigval : 3069.61 3076.22 3078.39 3090.95 3091.29 3094.12 eigval : 3096.53 3098.13 3098.74 3105.44 3106.66 3109.08 eigval : 3109.32 3113.98 3119.78 3130.89 3133.47 3136.19 eigval : 3214.78 3398.58 3403.32 reduced masses (amu) 1: 19.67 2: 21.85 3: 20.60 4: 15.37 5: 17.77 6: 13.98 7: 15.02 8: 13.54 9: 14.53 10: 13.84 11: 13.78 12: 16.11 13: 14.09 14: 14.81 15: 14.21 16: 15.18 17: 14.50 18: 14.26 19: 13.89 20: 14.82 21: 13.59 22: 13.31 23: 12.75 24: 13.40 25: 13.53 26: 9.98 27: 13.34 28: 14.97 29: 12.52 30: 12.88 31: 7.00 32: 15.90 33: 11.90 34: 13.44 35: 11.13 36: 6.14 37: 10.20 38: 11.45 39: 13.81 40: 1.62 41: 12.61 42: 12.21 43: 16.21 44: 14.94 45: 13.10 46: 13.28 47: 13.53 48: 14.87 49: 12.81 50: 12.28 51: 13.39 52: 13.39 53: 15.51 54: 13.99 55: 12.54 56: 22.68 57: 18.38 58: 13.42 59: 14.62 60: 13.20 61: 17.53 62: 19.92 63: 20.53 64: 14.01 65: 16.61 66: 22.84 67: 14.94 68: 12.41 69: 13.19 70: 13.10 71: 20.54 72: 18.39 73: 21.25 74: 13.77 75: 10.53 76: 17.96 77: 12.77 78: 11.52 79: 14.92 80: 14.14 81: 12.48 82: 12.24 83: 11.95 84: 13.11 85: 17.98 86: 11.81 87: 12.59 88: 11.03 89: 13.04 90: 11.05 91: 10.56 92: 11.28 93: 11.52 94: 16.60 95: 11.81 96: 12.15 97: 10.95 98: 11.58 99: 11.61 100: 10.73 101: 11.78 102: 10.77 103: 11.19 104: 11.24 105: 12.22 106: 10.67 107: 11.03 108: 8.96 109: 11.06 110: 10.47 111: 10.93 112: 12.31 113: 11.87 114: 10.41 115: 11.87 116: 11.62 117: 11.81 118: 12.52 119: 10.81 120: 5.65 121: 11.13 122: 10.95 123: 3.67 124: 11.57 125: 11.11 126: 11.48 127: 11.81 128: 11.71 129: 11.62 130: 11.30 131: 12.29 132: 12.04 133: 11.96 134: 11.84 135: 11.61 136: 11.12 137: 11.82 138: 10.82 139: 10.74 140: 10.30 141: 12.78 142: 12.63 143: 8.70 144: 10.56 145: 5.15 146: 6.75 147: 5.02 148: 4.55 149: 6.19 150: 7.72 151: 8.36 152: 4.45 153: 7.24 154: 3.64 155: 5.79 156: 3.74 157: 3.44 158: 3.61 159: 3.84 160: 4.16 161: 5.07 162: 3.44 163: 3.39 164: 7.05 165: 3.41 166: 6.06 167: 7.30 168: 7.99 169: 6.98 170: 5.34 171: 3.47 172: 10.84 173: 8.88 174: 11.48 175: 8.27 176: 8.46 177: 10.68 178: 9.32 179: 11.27 180: 10.20 181: 11.11 182: 9.52 183: 11.66 184: 5.50 185: 5.52 186: 7.07 187: 6.59 188: 7.21 189: 7.46 190: 10.36 191: 6.72 192: 9.12 193: 7.13 194: 6.90 195: 8.29 196: 8.82 197: 7.74 198: 7.98 199: 9.38 200: 8.61 201: 5.60 202: 4.44 203: 8.31 204: 8.72 205: 6.93 206: 2.66 207: 6.54 208: 4.94 209: 6.83 210: 6.74 211: 4.82 212: 4.32 213: 4.07 214: 4.50 215: 5.35 216: 7.68 217: 6.66 218: 6.48 219: 7.52 220: 5.51 221: 6.71 222: 6.08 223: 4.39 224: 7.13 225: 4.50 226: 6.67 227: 5.76 228: 4.71 229: 4.68 230: 4.70 231: 4.40 232: 4.22 233: 5.08 234: 4.28 235: 5.20 236: 5.34 237: 5.57 238: 6.39 239: 8.92 240: 4.15 241: 5.74 242: 9.43 243: 9.16 244: 7.40 245: 6.43 246: 9.51 247: 7.53 248: 9.93 249: 9.68 250: 4.83 251: 4.49 252: 10.54 253: 4.08 254: 11.46 255: 10.96 256: 11.78 257: 4.56 258: 10.30 259: 10.84 260: 9.10 261: 3.39 262: 5.10 263: 4.31 264: 9.89 265: 10.70 266: 9.76 267: 8.16 268: 4.52 269: 10.88 270: 9.62 271: 9.51 272: 2.17 273: 2.93 274: 5.47 275: 3.45 276: 2.22 277: 3.24 278: 6.31 279: 6.51 280: 8.44 281: 6.71 282: 6.35 283: 2.52 284: 1.77 285: 8.13 286: 3.53 287: 1.97 288: 10.00 289: 1.94 290: 2.16 291: 3.12 292: 11.33 293: 10.99 294: 11.34 295: 11.79 296: 11.68 297: 11.96 298: 11.62 299: 11.90 300: 11.51 301: 11.67 302: 12.04 303: 11.90 304: 11.63 305: 11.75 306: 13.38 307: 13.23 308: 13.18 309: 13.19 310: 1.75 311: 1.89 312: 1.55 313: 1.80 314: 1.73 315: 1.79 316: 1.70 317: 1.74 318: 1.78 319: 1.60 320: 1.73 321: 1.72 322: 1.94 323: 1.75 324: 1.54 325: 1.73 326: 1.69 327: 1.94 328: 1.94 329: 1.92 330: 1.49 331: 1.48 332: 1.79 333: 1.44 334: 1.75 335: 1.81 336: 1.75 337: 1.74 338: 1.80 339: 1.82 340: 1.83 341: 1.81 342: 1.85 343: 1.79 344: 1.81 345: 1.79 346: 1.82 347: 1.89 348: 1.89 349: 1.85 350: 1.86 351: 1.82 352: 1.82 353: 1.84 354: 1.85 355: 1.88 356: 1.83 357: 1.83 IR intensities (km·mol⁻¹) 1: 9.65 2: 4.24 3:141.68 4: 0.29 5: 0.91 6: 56.01 7:471.98 8: 68.42 9: 4.95 10: 8.96 11: 20.16 12: 8.68 13: 11.97 14: 7.54 15: 31.85 16: 58.62 17:102.29 18: 4.17 19: 2.20 20: 80.02 21: 57.23 22: 16.44 23: 75.81 24: 75.10 25:124.16 26: 42.19 27: 68.28 28: 2.82 29: 9.80 30:172.69 31: 29.12 32: 9.51 33: 8.53 34: 38.03 35: 37.81 36: 59.81 37: 47.73 38: 24.73 39: 25.56 40: 6.53 41: 71.33 42: 41.73 43:254.11 44: 2.13 45: 7.81 46: 11.79 47: 62.51 48: 27.71 49: 92.60 50: 5.70 51: 40.00 52: 74.11 53: 17.62 54: 32.66 55: 10.03 56: 2.30 57: 19.13 58: 4.22 59: 11.81 60: 30.27 61:284.90 62: 10.90 63: 21.24 64:128.75 65: 1.49 66: 1.30 67: 58.98 68: 3.60 69: 8.66 70: 27.28 71: 68.05 72: 36.27 73: 10.77 74: 17.00 75: 88.34 76: 33.49 77: 99.66 78: 26.47 79: 8.06 80: 67.66 81: 6.82 82: 75.04 83: 22.00 84: 2.00 85: 56.22 86: 75.68 87: 0.57 88: 57.74 89: 99.14 90:100.24 91: 1.08 92: 6.28 93: 6.80 94:205.11 95:203.74 96: 31.52 97: 36.90 98:235.74 99: 4.08 100:198.66 101: 25.30 102: 19.14 103: 45.74 104:171.84 105:103.77 106:289.58 107:103.18 108: 35.65 109: 0.73 110: 99.59 111:158.34 112: 52.22 113: 35.23 114: 61.93 115: 71.61 116: 22.03 117: 58.11 118:224.84 119: 77.59 120: 65.21 121: 87.98 122: 41.70 123:180.07 124:193.42 125: 46.72 126: 80.04 127: 30.80 128:109.73 129: 54.59 130: 11.12 131: 61.90 132:271.36 133:109.32 134: 49.63 135: 0.19 136: 1.91 137: 83.23 138:216.78 139: 6.12 140: 28.03 141: 59.19 142:156.43 143: 23.52 144: 74.22 145: 70.65 146: 31.75 147: 25.42 148: 47.35 149:176.93 150: 34.73 151:134.62 152:147.65 153: 44.22 154: 45.85 155:119.78 156: 3.87 157: 7.18 158: 71.10 159: 28.41 160: 44.32 161: 5.30 162: 32.28 163: 32.44 164: 24.94 165: 7.55 166: 39.52 167:109.42 168: 14.60 169:230.23 170: 42.31 171: 1.59 172: 44.93 173: 95.57 174: 56.64 175:551.83 176: 6.81 177: 7.91 178:295.48 179:102.04 180: 72.45 181: 45.55 182:113.85 183:383.12 184:107.26 185: 73.92 186:223.42 187: 31.58 188:129.82 189: 10.45 190:429.52 191: 95.87 192: 45.56 193:117.06 194:128.62 195: 48.61 196:504.54 197: 33.25 198: 38.68 199: 34.61 200:340.22 201:****** 202:428.83 203: 9.13 204:****** 205:609.24 206: 45.21 207: 9.74 208:186.78 209: 32.70 210:162.38 211: 32.59 212: 39.80 213: 97.73 214:121.56 215:419.42 216:277.90 217:964.48 218:298.07 219:297.88 220:199.41 221:341.95 222: 35.00 223:184.43 224:305.95 225: 22.07 226:346.14 227: 62.23 228:363.50 229:363.27 230: 79.28 231: 37.12 232: 96.27 233: 1.25 234:132.37 235: 41.56 236:104.07 237: 33.23 238:167.37 239:163.81 240: 36.13 241:399.16 242:178.93 243:619.79 244:105.85 245: 17.49 246: 41.00 247: 12.76 248: 9.58 249: 28.67 250: 46.39 251: 54.80 252:336.43 253:194.75 254: 2.43 255:673.61 256:180.54 257: 22.33 258:308.56 259:****** 260:931.00 261:538.23 262:219.86 263:430.12 264:****** 265:181.56 266:281.71 267:681.85 268:144.30 269:108.30 270:342.17 271:294.61 272:169.72 273:157.82 274:972.32 275: 34.39 276:170.71 277:125.07 278:****** 279: 61.73 280: 92.80 281:234.83 282: 5.99 283:445.17 284:214.70 285:923.69 286: 24.32 287:136.50 288:667.96 289: 22.39 290:125.27 291:423.03 292: 26.46 293:****** 294:621.18 295: 29.25 296:****** 297:****** 298:326.07 299:****** 300:245.91 301:110.35 302:301.88 303:205.96 304:303.90 305:401.84 306:****** 307:****** 308:255.01 309:****** 310:307.51 311:477.19 312:417.84 313:109.82 314: 8.29 315: 57.56 316:124.17 317: 93.81 318:165.76 319: 13.71 320: 85.52 321:****** 322: 12.26 323:532.65 324: 34.09 325: 43.63 326:207.68 327:482.29 328: 38.72 329: 8.07 330: 65.85 331: 67.74 332:865.17 333:233.06 334:753.97 335:****** 336:261.54 337: 1.72 338: 7.76 339:242.96 340: 25.10 341:234.68 342:535.66 343:324.99 344: 66.51 345: 14.87 346:288.41 347:100.62 348:132.41 349: 86.40 350:119.96 351: 22.07 352:223.53 353: 27.54 354:403.52 355:266.15 356:165.96 357: 62.43 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: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 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 inverting freq 1 16.871299765170097 ................................................... : SETUP : :.................................................: : # frequencies 351 : : # 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 16.87 -2.07871 ( 1.28%) -1.37837 ( 98.72%) -1.38734 2 2.55 -3.19799 ( 0.00%) -1.93800 (100.00%) -1.93801 3 10.20 -2.37665 ( 0.17%) -1.52739 ( 99.83%) -1.52886 4 17.40 -2.06041 ( 1.45%) -1.36922 ( 98.55%) -1.37921 5 20.94 -1.95079 ( 2.98%) -1.31437 ( 97.02%) -1.33337 6 23.91 -1.87233 ( 4.97%) -1.27510 ( 95.03%) -1.30478 7 28.42 -1.77004 ( 9.45%) -1.22390 ( 90.55%) -1.27552 8 30.32 -1.73177 ( 11.91%) -1.20473 ( 88.09%) -1.26751 9 33.72 -1.66898 ( 17.13%) -1.17327 ( 82.87%) -1.25821 10 34.73 -1.65153 ( 18.88%) -1.16453 ( 81.12%) -1.25646 11 37.79 -1.60160 ( 24.60%) -1.13950 ( 75.40%) -1.25317 12 38.45 -1.59133 ( 25.91%) -1.13435 ( 74.09%) -1.25276 13 43.51 -1.51834 ( 36.44%) -1.09774 ( 63.56%) -1.25102 14 43.79 -1.51458 ( 37.03%) -1.09585 ( 62.97%) -1.25093 15 51.29 -1.42130 ( 52.54%) -1.04901 ( 47.46%) -1.24462 16 56.15 -1.36790 ( 61.40%) -1.02216 ( 38.60%) -1.23446 17 59.09 -1.33790 ( 66.11%) -1.00706 ( 33.89%) -1.22578 18 63.58 -1.29482 ( 72.33%) -0.98536 ( 27.67%) -1.20921 19 65.25 -1.27962 ( 74.36%) -0.97770 ( 25.64%) -1.20220 20 68.26 -1.25309 ( 77.65%) -0.96432 ( 22.35%) -1.18854 21 74.71 -1.20012 ( 83.29%) -0.93758 ( 16.71%) -1.15625 22 77.99 -1.17497 ( 85.55%) -0.92486 ( 14.45%) -1.13882 23 81.11 -1.15203 ( 87.38%) -0.91325 ( 12.62%) -1.12190 24 83.57 -1.13453 ( 88.64%) -0.90438 ( 11.36%) -1.10839 25 90.56 -1.08760 ( 91.50%) -0.88057 ( 8.50%) -1.07000 26 95.47 -1.05688 ( 93.00%) -0.86495 ( 7.00%) -1.04345 27 96.06 -1.05328 ( 93.16%) -0.86312 ( 6.84%) -1.04028 28 103.08 -1.01226 ( 94.76%) -0.84221 ( 5.24%) -1.00334 29 106.48 -0.99347 ( 95.36%) -0.83261 ( 4.64%) -0.98602 30 115.12 -0.94833 ( 96.56%) -0.80950 ( 3.44%) -0.94356 31 118.46 -0.93181 ( 96.92%) -0.80102 ( 3.08%) -0.92779 32 122.19 -0.91395 ( 97.27%) -0.79184 ( 2.73%) -0.91062 33 123.24 -0.90904 ( 97.36%) -0.78931 ( 2.64%) -0.90588 34 125.75 -0.89744 ( 97.56%) -0.78333 ( 2.44%) -0.89465 35 127.47 -0.88964 ( 97.69%) -0.77931 ( 2.31%) -0.88708 36 132.31 -0.86827 ( 98.00%) -0.76827 ( 2.00%) -0.86627 37 140.06 -0.83573 ( 98.40%) -0.75141 ( 1.60%) -0.83439 38 147.71 -0.80545 ( 98.70%) -0.73565 ( 1.30%) -0.80455 39 157.83 -0.76791 ( 99.00%) -0.71601 ( 1.00%) -0.76739 40 162.34 -0.75205 ( 99.11%) -0.70768 ( 0.89%) -0.75165 41 172.30 -0.71863 ( 99.30%) -0.69004 ( 0.70%) -0.71843 42 173.23 -0.71560 ( 99.31%) -0.68844 ( 0.69%) -0.71542 43 177.53 -0.70192 ( 99.37%) -0.68118 ( 0.63%) -0.70179 44 179.07 -0.69709 ( 99.40%) -0.67861 ( 0.60%) -0.69698 45 184.68 -0.67994 ( 99.47%) -0.66947 ( 0.53%) -0.67988 46 185.61 -0.67717 ( 99.48%) -0.66799 ( 0.52%) -0.67712 47 193.18 -0.65507 ( 99.55%) -0.65615 ( 0.45%) -0.65508 48 196.97 -0.64437 ( 99.59%) -0.65039 ( 0.41%) -0.64439 49 209.17 -0.61148 ( 99.67%) -0.63259 ( 0.33%) -0.61155 50 218.52 -0.58775 ( 99.73%) -0.61963 ( 0.27%) -0.58783 51 228.86 -0.56286 ( 99.77%) -0.60593 ( 0.23%) -0.56295 52 235.24 -0.54818 ( 99.80%) -0.59779 ( 0.20%) -0.54828 53 238.52 -0.54080 ( 99.81%) -0.59369 ( 0.19%) -0.54090 54 251.07 -0.51372 ( 99.84%) -0.57850 ( 0.16%) -0.51382 55 258.81 -0.49785 ( 99.86%) -0.56951 ( 0.14%) -0.49795 56 269.91 -0.47608 ( 99.88%) -0.55706 ( 0.12%) -0.47617 57 277.96 -0.46100 ( 99.90%) -0.54836 ( 0.10%) -0.46109 58 282.05 -0.45354 ( 99.90%) -0.54403 ( 0.10%) -0.45363 59 288.70 -0.44173 ( 99.91%) -0.53713 ( 0.09%) -0.44182 60 291.25 -0.43728 ( 99.91%) -0.53452 ( 0.09%) -0.43737 61 295.77 -0.42955 ( 99.92%) -0.52996 ( 0.08%) -0.42963 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.591E+33 39994.748 235.579 255.532 ROT 0.180E+09 888.752 2.981 40.757 INT 0.107E+42 40883.500 238.560 296.290 TR 0.329E+29 1481.254 4.968 46.706 TOT 42364.7544 243.5281 342.9952 1435.0919 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.675125E-01 0.962799E+00 0.162968E+00 0.799830E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -203.116737723121 Eh :: ::.................................................:: :: total energy -203.916568200459 Eh :: :: zero point energy 0.895286033275 Eh :: :: G(RRHO) w/o ZPVE -0.095455555936 Eh :: :: G(RRHO) contrib. 0.799830477339 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -203.916568200459 Eh | | TOTAL ENTHALPY -202.953769633727 Eh | | TOTAL FREE ENERGY -203.116737723121 Eh | | GRADIENT NORM 0.000514024738 Eh/α | | HOMO-LUMO GAP 0.019805352192 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 221 214 is not symmetric: 8.685048E-03 -1.322795E-03 -1- hessian_numhess: Hessian element 214 221 is not symmetric: -1.322795E-03 8.685048E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:39.490 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 29.653 sec * cpu-time: 0 d, 0 h, 17 min, 1.601 sec * ratio c/w: 11.395 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.912 sec * cpu-time: 0 d, 0 h, 0 min, 6.394 sec * ratio c/w: 7.009 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 34.379 sec * cpu-time: 0 d, 0 h, 6 min, 29.590 sec * ratio c/w: 11.332 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 53.400 sec * cpu-time: 0 d, 0 h, 10 min, 19.893 sec * ratio c/w: 11.608 speedup