----------------------------------------------------------- | ===================== | | 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 12:27:11.141 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 119 2 fragment masses (1/2) : 1049.95 15.01 CMA distance (Bohr) : 10.311 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 343 : : # atomic orbitals 342 : : # shells 194 : : # electrons 371 : : 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 -208.2582034 -0.208258E+03 0.714E+00 1.59 0.0 T 2 -207.4086353 0.849568E+00 0.889E+00 0.27 1.0 T 3 -209.5022120 -0.209358E+01 0.410E+00 0.09 1.0 T 4 -209.7987359 -0.296524E+00 0.422E+00 1.12 1.0 T 5 -209.3816953 0.417041E+00 0.436E+00 1.23 1.0 T 6 -209.8824917 -0.500796E+00 0.130E+00 0.19 1.0 T 7 -209.6465596 0.235932E+00 0.353E+00 0.25 1.0 T 8 -209.9134748 -0.266915E+00 0.121E+00 0.71 1.0 T 9 -209.9311792 -0.177045E-01 0.239E-01 0.22 1.0 T 10 -209.7276850 0.203494E+00 0.288E+00 0.09 1.0 T 11 -209.9273332 -0.199648E+00 0.678E-01 0.33 1.0 T 12 -209.9315905 -0.425731E-02 0.358E-01 0.16 1.0 T 13 -209.9331726 -0.158218E-02 0.317E-01 0.14 1.0 T 14 -209.9315496 0.162304E-02 0.427E-01 0.19 1.0 T 15 -209.9350601 -0.351055E-02 0.449E-02 0.11 1.0 T 16 -209.9350926 -0.324467E-04 0.103E-01 0.12 1.0 T 17 -209.9353547 -0.262146E-03 0.717E-03 0.11 1.3 T 18 -209.9353563 -0.158587E-05 0.173E-03 0.11 5.3 T 19 -209.9353565 -0.169569E-06 0.106E-03 0.11 8.6 T 20 -209.9353565 -0.176671E-07 0.495E-04 0.11 18.4 T 21 -209.9353565 0.255416E-07 0.132E-03 0.11 6.9 T 22 -209.9353565 -0.412792E-07 0.318E-04 0.11 28.6 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8435076 -22.9530 ... ... ... ... 180 2.0000 -0.3832250 -10.4281 181 2.0000 -0.3769836 -10.2582 182 2.0000 -0.3696829 -10.0596 183 2.0000 -0.3651329 -9.9358 184 2.0000 -0.3616871 -9.8420 185 2.0000 -0.3537521 -9.6261 186 0.8586 -0.3099694 -8.4347 (HOMO) 187 0.0851 -0.3059990 -8.3267 (LUMO) 188 0.0558 -0.3055689 -8.3150 189 0.0005 -0.3011048 -8.1935 190 -0.2763475 -7.5198 191 -0.2744347 -7.4677 ... ... ... 342 1.0518230 28.6216 ------------------------------------------------------------- HL-Gap 0.0039704 Eh 0.1080 eV Fermi-level -0.3200642 Eh -8.7094 eV SCC (total) 0 d, 0 h, 0 min, 0.593 sec SCC setup ... 0 min, 0.005 sec ( 0.769%) Dispersion ... 0 min, 0.006 sec ( 0.943%) classical contributions ... 0 min, 0.000 sec ( 0.059%) integral evaluation ... 0 min, 0.018 sec ( 3.039%) iterations ... 0 min, 0.481 sec ( 81.180%) molecular gradient ... 0 min, 0.081 sec ( 13.644%) printout ... 0 min, 0.002 sec ( 0.357%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.322804102847 Eh :: :: total w/o Gsasa/hb -207.273465390791 Eh :: :: gradient norm 0.089058752002 Eh/a0 :: :: HOMO-LUMO gap 0.108040006533 eV :: ::.................................................:: :: SCC energy -209.935356528660 Eh :: :: -> isotropic ES 0.345039488720 Eh :: :: -> anisotropic ES 0.011351811706 Eh :: :: -> anisotropic XC 0.081813069354 Eh :: :: -> dispersion -0.193076209981 Eh :: :: -> Gsolv -0.079052812901 Eh :: :: -> Gelec -0.029714100845 Eh :: :: -> Gsasa -0.053862591928 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.595502589640 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : 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 1.0007780075222069E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010090 0.010165 0.010202 0.010266 0.010283 0.010324 0.010417 0.010504 0.010533 0.010744 0.010785 Highest eigenvalues 2.104877 2.105023 2.137333 2.238553 2.247661 2.247682 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -209.9353565 -0.209935E+03 0.252E-04 0.11 0.0 T 2 -209.9353563 0.234717E-06 0.345E-03 0.11 2.6 T 3 -209.9353565 -0.232186E-06 0.434E-04 0.11 20.9 T 4 -209.9353565 -0.352330E-08 0.159E-04 0.11 57.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.080 sec * total energy : -207.3228041 Eh change -0.3495046E-08 Eh gradient norm : 0.0890599 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4172825 α lambda -0.2018436E-01 maximum displ.: 0.1251320 α in ANC's #76, #27, #40, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -210.0605080 -0.210061E+03 0.256E-01 0.07 0.0 T 2 -210.0439643 0.165437E-01 0.980E-01 0.44 1.0 T 3 -210.0561608 -0.121965E-01 0.509E-01 0.22 1.0 T 4 -209.9147305 0.141430E+00 0.254E+00 0.04 1.0 T 5 -210.0480242 -0.133294E+00 0.757E-01 0.04 1.0 T 6 -210.0581950 -0.101708E-01 0.492E-01 0.19 1.0 T 7 -210.0603906 -0.219562E-02 0.360E-01 0.16 1.0 T 8 -210.0617834 -0.139277E-02 0.250E-01 0.14 1.0 T 9 -210.0616907 0.926892E-04 0.249E-01 0.15 1.0 T 10 -210.0626194 -0.928775E-03 0.148E-01 0.13 1.0 T 11 -210.0629958 -0.376377E-03 0.666E-02 0.11 1.0 T 12 -210.0631016 -0.105830E-03 0.286E-03 0.10 3.2 T 13 -210.0631018 -0.117611E-06 0.513E-03 0.10 1.8 T 14 -210.0631024 -0.627172E-06 0.256E-03 0.10 3.6 T 15 -210.0631024 -0.441740E-07 0.241E-03 0.10 3.8 T 16 -210.0631025 -0.714310E-07 0.820E-04 0.10 11.1 T 17 -210.0631025 -0.306733E-07 0.304E-04 0.10 29.9 T SCC iter. ... 0 min, 0.341 sec gradient ... 0 min, 0.080 sec * total energy : -207.3364317 Eh change -0.1362759E-01 Eh gradient norm : 0.0322127 Eh/α predicted -0.1185971E-01 ( -12.97%) displ. norm : 0.4512103 α lambda -0.6900601E-02 maximum displ.: 0.1638606 α in ANC's #40, #27, #76, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -210.1211215 -0.210121E+03 0.524E-01 0.04 0.0 T 2 -210.0756979 0.454237E-01 0.186E+00 0.86 1.0 T 3 -210.1165709 -0.408730E-01 0.781E-01 0.40 1.0 T 4 -210.1298816 -0.133107E-01 0.112E-01 0.10 1.0 T 5 -210.1272008 0.268073E-02 0.342E-01 0.06 1.0 T 6 -210.1301508 -0.294992E-02 0.142E-01 0.11 1.0 T 7 -210.1285928 0.155798E-02 0.295E-01 0.15 1.0 T 8 -210.1306736 -0.208079E-02 0.556E-02 0.11 1.0 T 9 -210.1307883 -0.114734E-03 0.715E-03 0.10 1.3 T 10 -210.1307894 -0.106177E-05 0.117E-02 0.10 1.0 T 11 -210.1307883 0.104625E-05 0.146E-02 0.10 1.0 T 12 -210.1307939 -0.558636E-05 0.179E-03 0.10 5.1 T 13 -210.1307930 0.907832E-06 0.599E-03 0.10 1.5 T 14 -210.1307936 -0.588512E-06 0.377E-03 0.10 2.4 T 15 -210.1307938 -0.267668E-06 0.233E-03 0.10 3.9 T 16 -210.1307940 -0.130331E-06 0.128E-04 0.10 70.8 T 17 -210.1307940 0.281932E-08 0.357E-04 0.10 25.5 T SCC iter. ... 0 min, 0.341 sec gradient ... 0 min, 0.080 sec * total energy : -207.3403252 Eh change -0.3893489E-02 Eh gradient norm : 0.0191418 Eh/α predicted -0.4152750E-02 ( 6.66%) displ. norm : 0.5266097 α lambda -0.4903584E-02 maximum displ.: 0.1728179 α in ANC's #27, #40, #51, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -210.1403950 -0.210140E+03 0.768E-01 0.03 0.0 T 2 -210.0625279 0.778671E-01 0.260E+00 1.08 1.0 T 3 -210.1387569 -0.762289E-01 0.918E-01 0.48 1.0 T 4 -210.1551654 -0.164085E-01 0.322E-01 0.13 1.0 T 5 -210.1580465 -0.288112E-02 0.608E-02 0.09 1.0 T 6 -210.1572134 0.833137E-03 0.192E-01 0.11 1.0 T 7 -210.1475041 0.970930E-02 0.658E-01 0.04 1.0 T 8 -210.1578788 -0.103747E-01 0.521E-02 0.10 1.0 T 9 -210.1578877 -0.894826E-05 0.993E-02 0.10 1.0 T 10 -210.1580809 -0.193207E-03 0.349E-02 0.10 1.0 T 11 -210.1580611 0.198646E-04 0.470E-02 0.10 1.0 T 12 -210.1581113 -0.502569E-04 0.934E-03 0.10 1.0 T 13 -210.1581117 -0.410107E-06 0.877E-03 0.09 1.0 T 14 -210.1581137 -0.198246E-05 0.964E-04 0.09 9.4 T 15 -210.1581136 0.150367E-06 0.244E-03 0.09 3.7 T 16 -210.1581137 -0.168666E-06 0.386E-04 0.09 23.5 T 17 -210.1581137 -0.835956E-08 0.561E-05 0.09 161.9 T SCC iter. ... 0 min, 0.337 sec gradient ... 0 min, 0.080 sec * total energy : -207.3412623 Eh change -0.9371117E-03 Eh gradient norm : 0.0311779 Eh/α predicted -0.3131737E-02 ( 234.19%) displ. norm : 0.2531991 α lambda -0.3520276E-02 maximum displ.: 0.0994977 α in ANC's #27, #40, #4, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -210.1404545 -0.210140E+03 0.249E-01 0.07 0.0 T 2 -210.1227174 0.177371E-01 0.110E+00 0.43 1.0 T 3 -210.1358702 -0.131528E-01 0.503E-01 0.20 1.0 T 4 -210.0930960 0.427742E-01 0.137E+00 0.02 1.0 T 5 -210.1416263 -0.485303E-01 0.553E-02 0.10 1.0 T 6 -210.1403869 0.123937E-02 0.271E-01 0.12 1.0 T 7 -210.1411222 -0.735262E-03 0.186E-01 0.12 1.0 T 8 -210.1418007 -0.678510E-03 0.846E-02 0.10 1.0 T 9 -210.1418456 -0.448561E-04 0.741E-02 0.10 1.0 T 10 -210.1419498 -0.104261E-03 0.337E-02 0.10 1.0 T 11 -210.1419630 -0.132264E-04 0.280E-02 0.10 1.0 T 12 -210.1419818 -0.187923E-04 0.674E-03 0.09 1.3 T 13 -210.1419827 -0.850905E-06 0.250E-03 0.09 3.6 T 14 -210.1419829 -0.179068E-06 0.152E-04 0.09 59.9 T 15 -210.1419829 -0.876270E-09 0.143E-04 0.09 63.4 T SCC iter. ... 0 min, 0.300 sec gradient ... 0 min, 0.080 sec * total energy : -207.3435306 Eh change -0.2268284E-02 Eh gradient norm : 0.0126459 Eh/α predicted -0.1872989E-02 ( -17.43%) displ. norm : 0.3863408 α lambda -0.1598404E-02 maximum displ.: 0.1879286 α in ANC's #27, #16, #40, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -210.1242895 -0.210124E+03 0.482E-01 0.05 0.0 T 2 -210.0847683 0.395212E-01 0.178E+00 0.72 1.0 T 3 -210.1174917 -0.327234E-01 0.749E-01 0.31 1.0 T 4 -210.1300335 -0.125418E-01 0.964E-02 0.10 1.0 T 5 -210.1304920 -0.458551E-03 0.682E-02 0.09 1.0 T 6 -210.1301679 0.324114E-03 0.153E-01 0.08 1.0 T 7 -210.1302504 -0.825025E-04 0.136E-01 0.10 1.0 T 8 -210.1305515 -0.301053E-03 0.581E-02 0.08 1.0 T 9 -210.1306629 -0.111451E-03 0.165E-02 0.09 1.0 T 10 -210.1306624 0.529750E-06 0.169E-02 0.09 1.0 T 11 -210.1306701 -0.773027E-05 0.186E-03 0.09 4.9 T 12 -210.1306701 0.537041E-07 0.258E-03 0.09 3.5 T 13 -210.1306702 -0.184282E-06 0.270E-04 0.09 33.7 T 14 -210.1306703 -0.293539E-08 0.131E-04 0.09 69.3 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.080 sec * total energy : -207.3447318 Eh change -0.1201200E-02 Eh gradient norm : 0.0126817 Eh/α predicted -0.9184908E-03 ( -23.54%) displ. norm : 0.4886798 α lambda -0.1402366E-02 maximum displ.: 0.2195485 α in ANC's #27, #16, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -210.1208715 -0.210121E+03 0.431E-01 0.04 0.0 T 2 -210.0835380 0.373334E-01 0.167E+00 0.65 1.0 T 3 -210.1132585 -0.297205E-01 0.728E-01 0.28 1.0 T 4 -210.1254502 -0.121917E-01 0.977E-02 0.09 1.0 T 5 -210.1258547 -0.404506E-03 0.162E-01 0.10 1.0 T 6 -210.1231248 0.272989E-02 0.360E-01 0.05 1.0 T 7 -210.1256801 -0.255523E-02 0.187E-01 0.11 1.0 T 8 -210.1263836 -0.703571E-03 0.565E-02 0.09 1.0 T 9 -210.1264684 -0.847536E-04 0.176E-02 0.08 1.0 T 10 -210.1264762 -0.776757E-05 0.746E-03 0.09 1.2 T 11 -210.1264765 -0.316816E-06 0.778E-03 0.09 1.2 T 12 -210.1264778 -0.135096E-05 0.627E-04 0.09 14.5 T 13 -210.1264778 -0.104929E-07 0.309E-04 0.09 29.4 T 14 -210.1264778 0.344747E-07 0.111E-03 0.09 8.2 T 15 -210.1264778 -0.383176E-07 0.635E-05 0.09 143.2 T SCC iter. ... 0 min, 0.300 sec gradient ... 0 min, 0.080 sec * total energy : -207.3457644 Eh change -0.1032599E-02 Eh gradient norm : 0.0102387 Eh/α predicted -0.8686324E-03 ( -15.88%) displ. norm : 0.4855667 α lambda -0.9484972E-03 maximum displ.: 0.2323610 α in ANC's #27, #16, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -210.1197791 -0.210120E+03 0.543E-01 0.03 0.0 T 2 -210.0674768 0.523023E-01 0.203E+00 0.79 1.0 T 3 -210.1114696 -0.439928E-01 0.826E-01 0.34 1.0 T 4 -210.1262746 -0.148050E-01 0.235E-01 0.11 1.0 T 5 -210.1280166 -0.174201E-02 0.123E-01 0.09 1.0 T 6 -210.1214319 0.658476E-02 0.529E-01 0.04 1.0 T 7 -210.1274460 -0.601415E-02 0.199E-01 0.10 1.0 T 8 -210.1283261 -0.880031E-03 0.445E-02 0.09 1.0 T 9 -210.1283738 -0.477785E-04 0.113E-02 0.08 1.0 T 10 -210.1283708 0.307778E-05 0.142E-02 0.08 1.0 T 11 -210.1283751 -0.430820E-05 0.766E-03 0.08 1.2 T 12 -210.1283764 -0.131527E-05 0.218E-03 0.08 4.2 T 13 -210.1283764 0.199119E-07 0.207E-03 0.08 4.4 T 14 -210.1283765 -0.122353E-06 0.297E-04 0.08 30.6 T 15 -210.1283765 -0.104905E-08 0.188E-04 0.08 48.4 T SCC iter. ... 0 min, 0.301 sec gradient ... 0 min, 0.080 sec * total energy : -207.3464385 Eh change -0.6741004E-03 Eh gradient norm : 0.0111702 Eh/α predicted -0.5860656E-03 ( -13.06%) displ. norm : 0.4171443 α lambda -0.7287537E-03 maximum displ.: 0.1643681 α in ANC's #27, #13, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -210.1346441 -0.210135E+03 0.177E-01 0.06 0.0 T 2 -210.1156735 0.189707E-01 0.994E-01 0.34 1.0 T 3 -210.1292439 -0.135705E-01 0.462E-01 0.16 1.0 T 4 -210.1242883 0.495563E-02 0.625E-01 0.03 1.0 T 5 -210.1344382 -0.101499E-01 0.211E-01 0.06 1.0 T 6 -210.1320130 0.242516E-02 0.387E-01 0.13 1.0 T 7 -210.1349568 -0.294377E-02 0.163E-01 0.10 1.0 T 8 -210.1355849 -0.628099E-03 0.561E-02 0.09 1.0 T 9 -210.1356317 -0.467705E-04 0.375E-02 0.08 1.0 T 10 -210.1356694 -0.377476E-04 0.616E-03 0.08 1.5 T 11 -210.1356691 0.277751E-06 0.814E-03 0.08 1.1 T 12 -210.1356708 -0.163573E-05 0.163E-03 0.08 5.6 T 13 -210.1356708 -0.688960E-07 0.457E-04 0.08 19.9 T 14 -210.1356708 0.154755E-07 0.935E-04 0.08 9.7 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.080 sec * total energy : -207.3469022 Eh change -0.4636812E-03 Eh gradient norm : 0.0053261 Eh/α predicted -0.4277857E-03 ( -7.74%) displ. norm : 0.4050621 α lambda -0.4352890E-03 maximum displ.: 0.1724827 α in ANC's #27, #17, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -210.1349425 -0.210135E+03 0.330E-01 0.05 0.0 T 2 -210.1034772 0.314653E-01 0.145E+00 0.53 1.0 T 3 -210.1257384 -0.222612E-01 0.682E-01 0.23 1.0 T 4 -210.1353379 -0.959950E-02 0.317E-01 0.05 1.0 T 5 -210.1380583 -0.272037E-02 0.382E-02 0.08 1.0 T 6 -210.1369564 0.110187E-02 0.204E-01 0.10 1.0 T 7 -210.1380615 -0.110506E-02 0.168E-02 0.08 1.0 T 8 -210.1380612 0.334265E-06 0.114E-02 0.08 1.0 T 9 -210.1380782 -0.170648E-04 0.324E-03 0.08 2.8 T 10 -210.1380785 -0.312380E-06 0.187E-03 0.08 4.8 T 11 -210.1380742 0.437840E-05 0.122E-02 0.08 1.0 T 12 -210.1380786 -0.439905E-05 0.717E-04 0.08 12.7 T 13 -210.1380783 0.225356E-06 0.287E-03 0.08 3.2 T 14 -210.1380785 -0.150315E-06 0.181E-03 0.08 5.0 T 15 -210.1380786 -0.762779E-07 0.834E-04 0.08 10.9 T 16 -210.1380786 -0.154919E-07 0.460E-04 0.08 19.8 T SCC iter. ... 0 min, 0.319 sec gradient ... 0 min, 0.080 sec * total energy : -207.3471860 Eh change -0.2838860E-03 Eh gradient norm : 0.0066528 Eh/α predicted -0.2533531E-03 ( -10.76%) displ. norm : 0.3024490 α lambda -0.2950938E-03 maximum displ.: 0.1118295 α in ANC's #13, #17, #27, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -210.1393745 -0.210139E+03 0.110E-01 0.07 0.0 T 2 -210.1254103 0.139642E-01 0.809E-01 0.24 1.0 T 3 -210.1377444 -0.123341E-01 0.263E-01 0.11 1.0 T 4 -210.1259558 0.117886E-01 0.687E-01 0.02 1.0 T 5 -210.1394651 -0.135093E-01 0.591E-02 0.09 1.0 T 6 -210.1382645 0.120053E-02 0.237E-01 0.10 1.0 T 7 -210.1395451 -0.128056E-02 0.735E-02 0.09 1.0 T 8 -210.1396613 -0.116233E-03 0.415E-02 0.08 1.0 T 9 -210.1396774 -0.160512E-04 0.313E-02 0.08 1.0 T 10 -210.1397035 -0.261730E-04 0.100E-02 0.08 1.0 T 11 -210.1397044 -0.898342E-06 0.891E-03 0.08 1.0 T 12 -210.1397064 -0.195135E-05 0.284E-03 0.08 3.2 T 13 -210.1397066 -0.229020E-06 0.310E-04 0.08 29.3 T 14 -210.1397066 0.772135E-08 0.601E-04 0.08 15.1 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.080 sec * total energy : -207.3474048 Eh change -0.2187588E-03 Eh gradient norm : 0.0045788 Eh/α predicted -0.1610499E-03 ( -26.38%) displ. norm : 0.3242587 α lambda -0.2377731E-03 maximum displ.: 0.1308051 α in ANC's #13, #17, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -210.1383211 -0.210138E+03 0.687E-02 0.07 0.0 T 2 -210.1311429 0.717818E-02 0.551E-01 0.16 1.0 T 3 -210.1381382 -0.699528E-02 0.101E-01 0.09 1.0 T 4 -210.1382387 -0.100537E-03 0.800E-02 0.07 1.0 T 5 -210.1381359 0.102794E-03 0.717E-02 0.09 1.0 T 6 -210.1383587 -0.222729E-03 0.251E-02 0.07 1.0 T 7 -210.1384016 -0.429191E-04 0.174E-02 0.08 1.0 T 8 -210.1384101 -0.847651E-05 0.292E-03 0.08 3.1 T 9 -210.1384081 0.194442E-05 0.921E-03 0.08 1.0 T 10 -210.1384094 -0.130223E-05 0.608E-03 0.08 1.5 T 11 -210.1384099 -0.516064E-06 0.415E-03 0.08 2.2 T 12 -210.1384104 -0.448282E-06 0.118E-03 0.08 7.7 T 13 -210.1384104 -0.343089E-07 0.283E-04 0.08 32.2 T 14 -210.1384104 0.197429E-08 0.360E-04 0.08 25.2 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.080 sec * total energy : -207.3475741 Eh change -0.1692928E-03 Eh gradient norm : 0.0033030 Eh/α predicted -0.1313865E-03 ( -22.39%) displ. norm : 0.2803384 α lambda -0.1504676E-03 maximum displ.: 0.1227248 α in ANC's #13, #10, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -210.1369973 -0.210137E+03 0.442E-02 0.08 0.0 T 2 -210.1352133 0.178401E-02 0.268E-01 0.11 1.0 T 3 -210.1369981 -0.178485E-02 0.386E-02 0.08 1.0 T 4 -210.1369904 0.767117E-05 0.248E-02 0.07 1.0 T 5 -210.1366475 0.342899E-03 0.456E-02 0.09 1.0 T 6 -210.1369214 -0.273816E-03 0.547E-02 0.07 1.0 T 7 -210.1370055 -0.841454E-04 0.213E-02 0.08 1.0 T 8 -210.1370091 -0.363284E-05 0.162E-02 0.08 1.0 T 9 -210.1370151 -0.599355E-05 0.769E-03 0.08 1.2 T 10 -210.1370166 -0.149811E-05 0.214E-03 0.08 4.2 T 11 -210.1370168 -0.125798E-06 0.141E-04 0.08 64.5 T 12 -210.1370168 0.961222E-10 0.209E-04 0.08 43.5 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.080 sec * total energy : -207.3476847 Eh change -0.1105999E-03 Eh gradient norm : 0.0031100 Eh/α predicted -0.8114674E-04 ( -26.63%) displ. norm : 0.2713888 α lambda -0.1317355E-03 maximum displ.: 0.1240195 α in ANC's #13, #10, #17, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -210.1364590 -0.210136E+03 0.365E-02 0.08 0.0 T 2 -210.1363071 0.151962E-03 0.747E-02 0.08 1.0 T 3 -210.1360679 0.239179E-03 0.131E-01 0.09 1.0 T 4 -210.1360935 -0.256121E-04 0.809E-02 0.07 1.0 T 5 -210.1360801 0.133781E-04 0.745E-02 0.09 1.0 T 6 -210.1364614 -0.381274E-03 0.130E-02 0.08 1.0 T 7 -210.1364651 -0.367671E-05 0.106E-02 0.08 1.0 T 8 -210.1364681 -0.300043E-05 0.766E-04 0.08 11.9 T 9 -210.1364678 0.274592E-06 0.329E-03 0.08 2.8 T 10 -210.1364681 -0.286295E-06 0.477E-04 0.08 19.1 T 11 -210.1364681 0.339061E-07 0.118E-03 0.08 7.7 T 12 -210.1364681 -0.213005E-07 0.732E-04 0.08 12.4 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.080 sec * total energy : -207.3477862 Eh change -0.1015536E-03 Eh gradient norm : 0.0029020 Eh/α predicted -0.7071946E-04 ( -30.36%) displ. norm : 0.2952362 α lambda -0.1418969E-03 maximum displ.: 0.1368453 α in ANC's #13, #10, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -210.1367181 -0.210137E+03 0.382E-02 0.08 0.0 T 2 -210.1362675 0.450632E-03 0.128E-01 0.07 1.0 T 3 -210.1364867 -0.219217E-03 0.945E-02 0.09 1.0 T 4 -210.1357103 0.776434E-03 0.138E-01 0.06 1.0 T 5 -210.1364366 -0.726328E-03 0.841E-02 0.09 1.0 T 6 -210.1367278 -0.291237E-03 0.105E-02 0.08 1.0 T 7 -210.1367294 -0.155789E-05 0.603E-03 0.08 1.5 T 8 -210.1367301 -0.750648E-06 0.230E-03 0.08 4.0 T 9 -210.1367303 -0.190378E-06 0.749E-04 0.08 12.1 T 10 -210.1367303 -0.178548E-08 0.471E-04 0.08 19.3 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.3478921 Eh change -0.1058903E-03 Eh gradient norm : 0.0030794 Eh/α predicted -0.7713600E-04 ( -27.15%) displ. norm : 0.2910340 α lambda -0.1213699E-03 maximum displ.: 0.1367489 α in ANC's #13, #10, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -210.1370054 -0.210137E+03 0.457E-02 0.07 0.0 T 2 -210.1328124 0.419297E-02 0.401E-01 0.13 1.0 T 3 -210.1368737 -0.406130E-02 0.553E-02 0.09 1.0 T 4 -210.1355104 0.136325E-02 0.178E-01 0.05 1.0 T 5 -210.1369690 -0.145860E-02 0.425E-02 0.08 1.0 T 6 -210.1370413 -0.722230E-04 0.144E-02 0.08 1.0 T 7 -210.1370460 -0.474855E-05 0.264E-03 0.08 3.4 T 8 -210.1370444 0.164888E-05 0.763E-03 0.08 1.2 T 9 -210.1370455 -0.118944E-05 0.419E-03 0.08 2.2 T 10 -210.1370460 -0.459710E-06 0.153E-03 0.08 5.9 T 11 -210.1370461 -0.582557E-07 0.701E-04 0.08 13.0 T 12 -210.1370461 -0.982448E-08 0.303E-04 0.08 30.0 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.080 sec * total energy : -207.3479827 Eh change -0.9053173E-04 Eh gradient norm : 0.0032307 Eh/α predicted -0.6582594E-04 ( -27.29%) displ. norm : 0.2785463 α lambda -0.1149124E-03 maximum displ.: 0.1240003 α in ANC's #13, #10, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -210.1390104 -0.210139E+03 0.385E-02 0.07 0.0 T 2 -210.1366277 0.238272E-02 0.294E-01 0.11 1.0 T 3 -210.1389028 -0.227511E-02 0.567E-02 0.09 1.0 T 4 -210.1364651 0.243766E-02 0.257E-01 0.05 1.0 T 5 -210.1388333 -0.236816E-02 0.355E-02 0.08 1.0 T 6 -210.1387562 0.771025E-04 0.968E-02 0.09 1.0 T 7 -210.1390282 -0.271998E-03 0.363E-03 0.08 2.5 T 8 -210.1390286 -0.397902E-06 0.114E-03 0.08 8.0 T 9 -210.1390271 0.148120E-05 0.712E-03 0.08 1.3 T 10 -210.1390284 -0.131776E-05 0.256E-03 0.08 3.6 T 11 -210.1390286 -0.178634E-06 0.508E-04 0.08 17.9 T 12 -210.1390286 -0.472312E-08 0.147E-04 0.08 61.7 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -207.3480642 Eh change -0.8154753E-04 Eh gradient norm : 0.0035467 Eh/α predicted -0.6191450E-04 ( -24.08%) displ. norm : 0.3404829 α lambda -0.1206719E-03 maximum displ.: 0.1597039 α in ANC's #13, #10, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -210.1377439 -0.210138E+03 0.136E-01 0.06 0.0 T 2 -210.1208269 0.169170E-01 0.913E-01 0.28 1.0 T 3 -210.1352225 -0.143956E-01 0.326E-01 0.12 1.0 T 4 -210.1260845 0.913795E-02 0.630E-01 0.02 1.0 T 5 -210.1367625 -0.106780E-01 0.196E-01 0.07 1.0 T 6 -210.1373304 -0.567863E-03 0.192E-01 0.10 1.0 T 7 -210.1381308 -0.800470E-03 0.653E-02 0.08 1.0 T 8 -210.1382346 -0.103720E-03 0.302E-02 0.08 1.0 T 9 -210.1382202 0.143590E-04 0.367E-02 0.08 1.0 T 10 -210.1382579 -0.377004E-04 0.598E-03 0.08 1.5 T 11 -210.1382574 0.542473E-06 0.733E-03 0.08 1.2 T 12 -210.1382589 -0.156869E-05 0.126E-03 0.08 7.2 T 13 -210.1382590 -0.480396E-07 0.278E-04 0.08 32.7 T 14 -210.1382590 0.914045E-08 0.641E-04 0.08 14.2 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.080 sec * total energy : -207.3481427 Eh change -0.7851991E-04 Eh gradient norm : 0.0037177 Eh/α predicted -0.6733319E-04 ( -14.25%) displ. norm : 0.2772089 α lambda -0.1101143E-03 maximum displ.: 0.1245126 α in ANC's #10, #13, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -210.1396270 -0.210140E+03 0.675E-02 0.07 0.0 T 2 -210.1306860 0.894101E-02 0.621E-01 0.16 1.0 T 3 -210.1393659 -0.867991E-02 0.105E-01 0.08 1.0 T 4 -210.1393790 -0.131317E-04 0.607E-02 0.09 1.0 T 5 -210.1369304 0.244862E-02 0.297E-01 0.05 1.0 T 6 -210.1390025 -0.207209E-02 0.167E-01 0.09 1.0 T 7 -210.1397537 -0.751164E-03 0.924E-03 0.08 1.0 T 8 -210.1397562 -0.250628E-05 0.508E-03 0.08 1.8 T 9 -210.1397502 0.595786E-05 0.149E-02 0.08 1.0 T 10 -210.1397566 -0.641869E-05 0.109E-03 0.08 8.4 T 11 -210.1397566 0.448651E-07 0.160E-03 0.08 5.7 T 12 -210.1397566 -0.501111E-07 0.974E-04 0.08 9.3 T 13 -210.1397567 -0.299944E-07 0.270E-04 0.08 33.6 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.080 sec * total energy : -207.3482260 Eh change -0.8329312E-04 Eh gradient norm : 0.0033286 Eh/α predicted -0.5929039E-04 ( -28.82%) displ. norm : 0.3806222 α lambda -0.1350220E-03 maximum displ.: 0.1755257 α in ANC's #10, #13, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -210.1387689 -0.210139E+03 0.113E-01 0.07 0.0 T 2 -210.1242778 0.144911E-01 0.833E-01 0.22 1.0 T 3 -210.1381930 -0.139152E-01 0.169E-01 0.08 1.0 T 4 -210.1386104 -0.417444E-03 0.108E-01 0.10 1.0 T 5 -210.1254696 0.131408E-01 0.683E-01 0.02 1.0 T 6 -210.1385341 -0.130646E-01 0.159E-01 0.09 1.0 T 7 -210.1388393 -0.305208E-03 0.104E-01 0.09 1.0 T 8 -210.1390878 -0.248452E-03 0.477E-02 0.08 1.0 T 9 -210.1391213 -0.335352E-04 0.347E-02 0.08 1.0 T 10 -210.1391547 -0.333768E-04 0.795E-03 0.08 1.1 T 11 -210.1391550 -0.324352E-06 0.697E-03 0.08 1.3 T 12 -210.1391563 -0.128714E-05 0.183E-03 0.08 5.0 T 13 -210.1391564 -0.806314E-07 0.636E-04 0.08 14.3 T 14 -210.1391564 -0.115932E-07 0.279E-04 0.08 32.6 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.080 sec * total energy : -207.3483327 Eh change -0.1066458E-03 Eh gradient norm : 0.0039458 Eh/α predicted -0.7729226E-04 ( -27.52%) displ. norm : 0.4484261 α lambda -0.1513806E-03 maximum displ.: 0.2104825 α in ANC's #10, #13, #7, ... * RMSD in coord.: 0.4884775 α energy gain -0.2552858E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012415620411372E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010088 0.010116 0.010171 0.010213 0.010302 0.010342 0.010417 0.010506 0.010612 0.010740 0.010868 Highest eigenvalues 2.174792 2.176576 2.219192 2.331286 2.338824 2.344817 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -210.1373291 -0.210137E+03 0.149E-01 0.07 0.0 T 2 -210.1196371 0.176921E-01 0.955E-01 0.26 1.0 T 3 -210.1364695 -0.168325E-01 0.221E-01 0.09 1.0 T 4 -210.1375001 -0.103055E-02 0.105E-01 0.09 1.0 T 5 -210.1142416 0.232585E-01 0.904E-01 0.02 1.0 T 6 -210.1373690 -0.231274E-01 0.155E-01 0.09 1.0 T 7 -210.1375276 -0.158590E-03 0.124E-01 0.09 1.0 T 8 -210.1378495 -0.321898E-03 0.653E-02 0.08 1.0 T 9 -210.1379297 -0.802333E-04 0.402E-02 0.08 1.0 T 10 -210.1379711 -0.413589E-04 0.140E-02 0.08 1.0 T 11 -210.1379735 -0.241767E-05 0.102E-02 0.08 1.0 T 12 -210.1379762 -0.272719E-05 0.238E-03 0.08 3.8 T 13 -210.1379764 -0.183549E-06 0.172E-04 0.08 52.8 T 14 -210.1379764 -0.113235E-08 0.264E-04 0.08 34.5 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.080 sec * total energy : -207.3484503 Eh change -0.1175726E-03 Eh gradient norm : 0.0045233 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0461834 α lambda -0.5536564E-04 maximum displ.: 0.0172304 α in ANC's #2, #45, #47, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -210.1389652 -0.210139E+03 0.118E-02 0.08 0.0 T 2 -210.1384349 0.530306E-03 0.142E-01 0.07 1.0 T 3 -210.1389417 -0.506815E-03 0.219E-02 0.08 1.0 T 4 -210.1389335 0.814300E-05 0.203E-02 0.07 1.0 T 5 -210.1388808 0.527077E-04 0.495E-02 0.08 1.0 T 6 -210.1389670 -0.861188E-04 0.911E-03 0.08 1.0 T 7 -210.1389684 -0.145384E-05 0.479E-03 0.08 1.9 T 8 -210.1389691 -0.707005E-06 0.128E-03 0.08 7.1 T 9 -210.1389692 -0.524924E-07 0.159E-04 0.08 57.2 T 10 -210.1389692 -0.878231E-11 0.101E-04 0.08 89.9 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.080 sec * total energy : -207.3484995 Eh change -0.4920236E-04 Eh gradient norm : 0.0022827 Eh/α predicted -0.3092004E-04 ( -37.16%) displ. norm : 0.1457028 α lambda -0.1296528E-03 maximum displ.: 0.0473192 α in ANC's #4, #51, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -210.1402911 -0.210140E+03 0.425E-02 0.08 0.0 T 2 -210.1389436 0.134756E-02 0.229E-01 0.06 1.0 T 3 -210.1400177 -0.107417E-02 0.106E-01 0.09 1.0 T 4 -210.1399642 0.535016E-04 0.636E-02 0.07 1.0 T 5 -210.1400621 -0.979108E-04 0.677E-02 0.09 1.0 T 6 -210.1402943 -0.232191E-03 0.188E-02 0.07 1.0 T 7 -210.1403062 -0.118685E-04 0.905E-03 0.08 1.0 T 8 -210.1403077 -0.149420E-05 0.531E-03 0.08 1.7 T 9 -210.1403085 -0.796067E-06 0.875E-04 0.08 10.4 T 10 -210.1403084 0.794002E-07 0.182E-03 0.08 5.0 T 11 -210.1403085 -0.848707E-07 0.582E-04 0.08 15.6 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.3485340 Eh change -0.3452925E-04 Eh gradient norm : 0.0045499 Eh/α predicted -0.6620802E-04 ( 91.74%) displ. norm : 0.1003586 α lambda -0.1132038E-03 maximum displ.: 0.0413436 α in ANC's #2, #45, #47, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -210.1397239 -0.210140E+03 0.305E-02 0.08 0.0 T 2 -210.1345037 0.522019E-02 0.426E-01 0.04 1.0 T 3 -210.1395567 -0.505300E-02 0.710E-02 0.07 1.0 T 4 -210.1396383 -0.815822E-04 0.485E-02 0.08 1.0 T 5 -210.1395656 0.726975E-04 0.478E-02 0.07 1.0 T 6 -210.1397315 -0.165957E-03 0.138E-02 0.08 1.0 T 7 -210.1397407 -0.918083E-05 0.834E-03 0.08 1.1 T 8 -210.1397415 -0.742076E-06 0.582E-03 0.08 1.6 T 9 -210.1397425 -0.103704E-05 0.127E-03 0.08 7.2 T 10 -210.1397425 -0.396028E-07 0.472E-04 0.08 19.3 T 11 -210.1397425 0.541942E-08 0.623E-04 0.08 14.6 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.079 sec * total energy : -207.3485787 Eh change -0.4474062E-04 Eh gradient norm : 0.0042542 Eh/α predicted -0.5717220E-04 ( 27.79%) displ. norm : 0.0349922 α lambda -0.4336658E-04 maximum displ.: 0.0140316 α in ANC's #4, #2, #17, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -210.1393713 -0.210139E+03 0.823E-03 0.08 0.0 T 2 -210.1392492 0.122106E-03 0.633E-02 0.08 1.0 T 3 -210.1393499 -0.100717E-03 0.126E-02 0.08 1.0 T 4 -210.1393505 -0.572688E-06 0.231E-02 0.08 1.0 T 5 -210.1393127 0.377662E-04 0.431E-02 0.07 1.0 T 6 -210.1393746 -0.618680E-04 0.173E-03 0.08 5.3 T 7 -210.1393739 0.726932E-06 0.497E-03 0.08 1.8 T 8 -210.1393745 -0.611272E-06 0.242E-03 0.08 3.8 T 9 -210.1393746 -0.147329E-06 0.928E-04 0.08 9.8 T 10 -210.1393747 -0.208002E-07 0.384E-04 0.08 23.7 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.3486140 Eh change -0.3525874E-04 Eh gradient norm : 0.0021639 Eh/α predicted -0.2171032E-04 ( -38.43%) displ. norm : 0.1869944 α lambda -0.1045182E-03 maximum displ.: 0.0806440 α in ANC's #4, #6, #58, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -210.1381793 -0.210138E+03 0.288E-02 0.08 0.0 T 2 -210.1377522 0.427042E-03 0.893E-02 0.07 1.0 T 3 -210.1380889 -0.336707E-03 0.484E-02 0.07 1.0 T 4 -210.1378824 0.206493E-03 0.856E-02 0.09 1.0 T 5 -210.1374414 0.441033E-03 0.160E-01 0.06 1.0 T 6 -210.1381102 -0.668842E-03 0.589E-02 0.08 1.0 T 7 -210.1382074 -0.971217E-04 0.126E-02 0.08 1.0 T 8 -210.1382106 -0.325360E-05 0.585E-03 0.08 1.6 T 9 -210.1382116 -0.951342E-06 0.138E-03 0.08 6.6 T 10 -210.1382116 0.909611E-08 0.138E-03 0.08 6.6 T 11 -210.1382116 -0.476802E-07 0.635E-04 0.08 14.3 T 12 -210.1382116 -0.918749E-08 0.829E-05 0.08 109.6 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.080 sec * total energy : -207.3486917 Eh change -0.7775410E-04 Eh gradient norm : 0.0029000 Eh/α predicted -0.5409344E-04 ( -30.43%) displ. norm : 0.3018222 α lambda -0.1052233E-03 maximum displ.: 0.1279374 α in ANC's #4, #6, #58, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -210.1364828 -0.210136E+03 0.424E-02 0.08 0.0 T 2 -210.1349605 0.152235E-02 0.136E-01 0.05 1.0 T 3 -210.1357658 -0.805369E-03 0.177E-01 0.09 1.0 T 4 -210.1361470 -0.381155E-03 0.858E-02 0.09 1.0 T 5 -210.1364459 -0.298922E-03 0.515E-02 0.07 1.0 T 6 -210.1365414 -0.955342E-04 0.606E-03 0.08 1.5 T 7 -210.1365420 -0.585787E-06 0.306E-03 0.08 3.0 T 8 -210.1365420 0.457537E-07 0.269E-03 0.08 3.4 T 9 -210.1365421 -0.712201E-07 0.214E-03 0.08 4.2 T 10 -210.1365421 -0.637721E-08 0.190E-03 0.08 4.8 T 11 -210.1365421 -0.134944E-07 0.183E-03 0.08 5.0 T 12 -210.1365422 -0.936398E-07 0.511E-04 0.08 17.8 T 13 -210.1365422 -0.632954E-08 0.225E-04 0.08 40.4 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.080 sec * total energy : -207.3487683 Eh change -0.7656197E-04 Eh gradient norm : 0.0060689 Eh/α predicted -0.5740566E-04 ( -25.02%) displ. norm : 0.3232738 α lambda -0.1100325E-03 maximum displ.: 0.1401462 α in ANC's #4, #6, #58, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -210.1353672 -0.210135E+03 0.448E-02 0.08 0.0 T 2 -210.1312930 0.407421E-02 0.299E-01 0.04 1.0 T 3 -210.1349734 -0.368040E-02 0.603E-02 0.07 1.0 T 4 -210.1349418 0.316609E-04 0.799E-02 0.09 1.0 T 5 -210.1353555 -0.413712E-03 0.516E-02 0.08 1.0 T 6 -210.1354172 -0.617085E-04 0.161E-02 0.08 1.0 T 7 -210.1354241 -0.695481E-05 0.548E-03 0.08 1.7 T 8 -210.1354241 0.442172E-07 0.482E-03 0.08 1.9 T 9 -210.1354236 0.527831E-06 0.633E-03 0.08 1.4 T 10 -210.1354248 -0.121980E-05 0.627E-04 0.08 14.5 T 11 -210.1354247 0.548818E-07 0.148E-03 0.08 6.1 T 12 -210.1354248 -0.549833E-07 0.513E-04 0.08 17.7 T 13 -210.1354248 -0.709869E-08 0.146E-04 0.08 62.1 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.080 sec * total energy : -207.3488529 Eh change -0.8456074E-04 Eh gradient norm : 0.0073939 Eh/α predicted -0.6076688E-04 ( -28.14%) displ. norm : 0.3588410 α lambda -0.1872316E-03 maximum displ.: 0.1603279 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -210.1361406 -0.210136E+03 0.557E-02 0.09 0.0 T 2 -210.1186885 0.174521E-01 0.742E-01 0.02 1.0 T 3 -210.1357482 -0.170597E-01 0.747E-02 0.07 1.0 T 4 -210.1351327 0.615464E-03 0.907E-02 0.08 1.0 T 5 -210.1356799 -0.547163E-03 0.136E-01 0.09 1.0 T 6 -210.1361233 -0.443464E-03 0.553E-02 0.09 1.0 T 7 -210.1362052 -0.818584E-04 0.567E-03 0.08 1.6 T 8 -210.1362054 -0.175843E-06 0.615E-03 0.08 1.5 T 9 -210.1362065 -0.110845E-05 0.137E-03 0.08 6.7 T 10 -210.1362066 -0.738104E-07 0.940E-04 0.08 9.7 T 11 -210.1362066 -0.852498E-08 0.706E-04 0.08 12.9 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.079 sec * total energy : -207.3490016 Eh change -0.1487868E-03 Eh gradient norm : 0.0050539 Eh/α predicted -0.1056757E-03 ( -28.98%) displ. norm : 0.4348474 α lambda -0.2061669E-03 maximum displ.: 0.1911730 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -210.1370104 -0.210137E+03 0.780E-02 0.09 0.0 T 2 -210.0855272 0.514832E-01 0.135E+00 0.03 1.0 T 3 -210.1367548 -0.512276E-01 0.940E-02 0.07 1.0 T 4 -210.1358774 0.877414E-03 0.126E-01 0.09 1.0 T 5 -210.1367893 -0.911859E-03 0.874E-02 0.08 1.0 T 6 -210.1369999 -0.210636E-03 0.666E-02 0.09 1.0 T 7 -210.1371338 -0.133875E-03 0.630E-03 0.08 1.4 T 8 -210.1371331 0.666690E-06 0.719E-03 0.08 1.3 T 9 -210.1371346 -0.148840E-05 0.122E-03 0.08 7.5 T 10 -210.1371346 0.105068E-07 0.177E-03 0.08 5.1 T 11 -210.1371346 -0.347169E-07 0.137E-03 0.08 6.7 T 12 -210.1371347 -0.453766E-07 0.366E-04 0.08 24.9 T 13 -210.1371347 0.224819E-08 0.421E-04 0.08 21.6 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.080 sec * total energy : -207.3491668 Eh change -0.1651243E-03 Eh gradient norm : 0.0036177 Eh/α predicted -0.1225772E-03 ( -25.77%) displ. norm : 0.4859875 α lambda -0.2232299E-03 maximum displ.: 0.2136825 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -210.1382668 -0.210138E+03 0.108E-01 0.09 0.0 T 2 -210.0368705 0.101396E+00 0.196E+00 0.04 1.0 T 3 -210.1382389 -0.101368E+00 0.100E-01 0.07 1.0 T 4 -210.1379802 0.258661E-03 0.132E-01 0.10 1.0 T 5 -210.1384803 -0.500076E-03 0.362E-02 0.08 1.0 T 6 -210.1383139 0.166450E-03 0.441E-02 0.09 1.0 T 7 -210.1384933 -0.179429E-03 0.153E-02 0.08 1.0 T 8 -210.1385134 -0.200751E-04 0.106E-02 0.08 1.0 T 9 -210.1385167 -0.336414E-05 0.152E-03 0.08 6.0 T 10 -210.1385165 0.257631E-06 0.330E-03 0.08 2.8 T 11 -210.1385165 0.949112E-08 0.343E-03 0.08 2.6 T 12 -210.1385168 -0.325324E-06 0.528E-04 0.08 17.2 T 13 -210.1385168 -0.545739E-08 0.180E-04 0.08 50.6 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.080 sec * total energy : -207.3493433 Eh change -0.1765471E-03 Eh gradient norm : 0.0037600 Eh/α predicted -0.1379777E-03 ( -21.85%) displ. norm : 0.6283163 α lambda -0.2127245E-03 maximum displ.: 0.2758531 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -210.1334145 -0.210133E+03 0.114E-01 0.09 0.0 T 2 -210.0361864 0.972281E-01 0.185E+00 0.06 1.0 T 3 -210.1331558 -0.969694E-01 0.100E-01 0.07 1.0 T 4 -210.1319652 0.119060E-02 0.109E-01 0.07 1.0 T 5 -210.1331223 -0.115710E-02 0.985E-02 0.08 1.0 T 6 -210.1331821 -0.598452E-04 0.136E-01 0.10 1.0 T 7 -210.1336725 -0.490336E-03 0.104E-02 0.08 1.0 T 8 -210.1336722 0.256416E-06 0.113E-02 0.08 1.0 T 9 -210.1336756 -0.337997E-05 0.617E-03 0.08 1.5 T 10 -210.1336768 -0.121231E-05 0.195E-03 0.08 4.7 T 11 -210.1336767 0.987082E-07 0.256E-03 0.08 3.6 T 12 -210.1336768 -0.805717E-07 0.183E-03 0.08 5.0 T 13 -210.1336769 -0.102199E-06 0.127E-04 0.08 71.5 T 14 -210.1336769 -0.289447E-09 0.116E-04 0.08 78.1 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.080 sec * total energy : -207.3494361 Eh change -0.9281306E-04 Eh gradient norm : 0.0091394 Eh/α predicted -0.1483545E-03 ( 59.84%) displ. norm : 0.3772838 α lambda -0.4485418E-03 maximum displ.: 0.1212502 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -210.1418008 -0.210142E+03 0.155E-01 0.09 0.0 T 2 -210.0051665 0.136634E+00 0.241E+00 0.00 1.0 T 3 -210.1420429 -0.136876E+00 0.958E-02 0.08 1.0 T 4 -210.1399336 0.210929E-02 0.202E-01 0.05 1.0 T 5 -210.1413240 -0.139033E-02 0.167E-01 0.10 1.0 T 6 -210.1421641 -0.840161E-03 0.915E-02 0.09 1.0 T 7 -210.1423330 -0.168866E-03 0.400E-02 0.08 1.0 T 8 -210.1423594 -0.263823E-04 0.223E-02 0.08 1.0 T 9 -210.1423733 -0.139282E-04 0.383E-03 0.08 2.4 T 10 -210.1423736 -0.269883E-06 0.302E-03 0.08 3.0 T 11 -210.1423738 -0.197629E-06 0.907E-04 0.08 10.0 T 12 -210.1423738 -0.210947E-07 0.290E-04 0.08 31.4 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -207.3495950 Eh change -0.1588814E-03 Eh gradient norm : 0.0068736 Eh/α predicted -0.2561961E-03 ( 61.25%) displ. norm : 0.3884832 α lambda -0.1708670E-03 maximum displ.: 0.1768774 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -210.1357254 -0.210136E+03 0.603E-02 0.09 0.0 T 2 -210.1215942 0.141312E-01 0.630E-01 0.02 1.0 T 3 -210.1349422 -0.133480E-01 0.847E-02 0.07 1.0 T 4 -210.1351710 -0.228793E-03 0.837E-02 0.09 1.0 T 5 -210.1356305 -0.459502E-03 0.874E-02 0.09 1.0 T 6 -210.1357664 -0.135878E-03 0.511E-02 0.09 1.0 T 7 -210.1358339 -0.674981E-04 0.591E-03 0.08 1.5 T 8 -210.1358349 -0.104631E-05 0.616E-03 0.08 1.5 T 9 -210.1358345 0.399794E-06 0.779E-03 0.08 1.2 T 10 -210.1358363 -0.172559E-05 0.212E-03 0.08 4.3 T 11 -210.1358363 -0.590188E-08 0.198E-03 0.08 4.6 T 12 -210.1358364 -0.110404E-06 0.160E-04 0.08 56.7 T 13 -210.1358364 -0.586539E-09 0.130E-04 0.08 69.8 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.080 sec * total energy : -207.3496738 Eh change -0.7875280E-04 Eh gradient norm : 0.0067652 Eh/α predicted -0.9832907E-04 ( 24.86%) displ. norm : 0.0812285 α lambda -0.8710005E-04 maximum displ.: 0.0239422 α in ANC's #23, #50, #19, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -210.1381824 -0.210138E+03 0.217E-02 0.08 0.0 T 2 -210.1375442 0.638192E-03 0.165E-01 0.09 1.0 T 3 -210.1380753 -0.531089E-03 0.346E-02 0.08 1.0 T 4 -210.1380979 -0.226826E-04 0.448E-02 0.09 1.0 T 5 -210.1381773 -0.793944E-04 0.272E-02 0.08 1.0 T 6 -210.1381913 -0.139587E-04 0.161E-02 0.08 1.0 T 7 -210.1381959 -0.461963E-05 0.925E-03 0.08 1.0 T 8 -210.1381977 -0.182533E-05 0.345E-03 0.08 2.6 T 9 -210.1381977 -0.126045E-07 0.340E-03 0.08 2.7 T 10 -210.1381981 -0.301538E-06 0.836E-04 0.08 10.9 T 11 -210.1381981 -0.144980E-07 0.425E-04 0.08 21.4 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.080 sec * total energy : -207.3497308 Eh change -0.5707691E-04 Eh gradient norm : 0.0028456 Eh/α predicted -0.4384029E-04 ( -23.19%) displ. norm : 0.2190404 α lambda -0.8801315E-04 maximum displ.: 0.0970874 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -210.1395916 -0.210140E+03 0.595E-02 0.09 0.0 T 2 -210.1027452 0.368464E-01 0.121E+00 0.01 1.0 T 3 -210.1396510 -0.369059E-01 0.327E-02 0.08 1.0 T 4 -210.1396268 0.242209E-04 0.438E-02 0.09 1.0 T 5 -210.1396547 -0.278823E-04 0.167E-02 0.09 1.0 T 6 -210.1396063 0.484496E-04 0.272E-02 0.08 1.0 T 7 -210.1396759 -0.696688E-04 0.434E-03 0.08 2.1 T 8 -210.1396766 -0.652883E-06 0.121E-03 0.08 7.5 T 9 -210.1396765 0.438871E-07 0.185E-03 0.08 4.9 T 10 -210.1396766 -0.943027E-07 0.232E-04 0.08 39.2 T 11 -210.1396766 0.145752E-07 0.813E-04 0.08 11.2 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.079 sec * total energy : -207.3497987 Eh change -0.6782753E-04 Eh gradient norm : 0.0030471 Eh/α predicted -0.4611874E-04 ( -32.01%) displ. norm : 0.3654401 α lambda -0.1092298E-03 maximum displ.: 0.1647418 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -210.1397303 -0.210140E+03 0.759E-02 0.09 0.0 T 2 -210.0841377 0.555926E-01 0.145E+00 0.02 1.0 T 3 -210.1397598 -0.556221E-01 0.508E-02 0.08 1.0 T 4 -210.1394142 0.345692E-03 0.760E-02 0.09 1.0 T 5 -210.1396157 -0.201537E-03 0.403E-02 0.08 1.0 T 6 -210.1398032 -0.187524E-03 0.405E-02 0.09 1.0 T 7 -210.1398468 -0.436175E-04 0.198E-02 0.08 1.0 T 8 -210.1398584 -0.115422E-04 0.134E-03 0.08 6.8 T 9 -210.1398584 -0.751632E-08 0.129E-03 0.08 7.0 T 10 -210.1398584 0.296407E-08 0.119E-03 0.08 7.6 T 11 -210.1398584 -0.101775E-07 0.109E-03 0.08 8.3 T 12 -210.1398584 -0.294960E-07 0.235E-04 0.08 38.6 T 13 -210.1398584 -0.157704E-08 0.496E-05 0.08 183.5 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.080 sec * total energy : -207.3498722 Eh change -0.7355234E-04 Eh gradient norm : 0.0030067 Eh/α predicted -0.6191465E-04 ( -15.82%) displ. norm : 0.4749628 α lambda -0.9667480E-04 maximum displ.: 0.2089701 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -210.1369938 -0.210137E+03 0.987E-02 0.09 0.0 T 2 -210.0514310 0.855628E-01 0.185E+00 0.02 1.0 T 3 -210.1371525 -0.857215E-01 0.505E-02 0.08 1.0 T 4 -210.1371455 0.699991E-05 0.523E-02 0.09 1.0 T 5 -210.1369940 0.151544E-03 0.620E-02 0.09 1.0 T 6 -210.1370170 -0.229728E-04 0.366E-02 0.08 1.0 T 7 -210.1371856 -0.168614E-03 0.936E-03 0.09 1.0 T 8 -210.1371897 -0.410497E-05 0.237E-03 0.09 3.8 T 9 -210.1371898 -0.707953E-07 0.169E-03 0.09 5.4 T 10 -210.1371897 0.241268E-07 0.169E-03 0.09 5.4 T 11 -210.1371897 0.108656E-07 0.192E-03 0.09 4.7 T 12 -210.1371898 -0.661362E-07 0.108E-03 0.09 8.4 T 13 -210.1371898 -0.280967E-07 0.294E-04 0.09 30.9 T 14 -210.1371898 0.595776E-09 0.295E-04 0.09 30.8 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.079 sec * total energy : -207.3499134 Eh change -0.4116799E-04 Eh gradient norm : 0.0053778 Eh/α predicted -0.5924477E-04 ( 43.91%) displ. norm : 0.1391349 α lambda -0.8312064E-04 maximum displ.: 0.0612100 α in ANC's #6, #13, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -210.1391257 -0.210139E+03 0.203E-02 0.09 0.0 T 2 -210.1386643 0.461336E-03 0.143E-01 0.08 1.0 T 3 -210.1390741 -0.409728E-03 0.398E-02 0.09 1.0 T 4 -210.1390203 0.537589E-04 0.409E-02 0.08 1.0 T 5 -210.1390851 -0.647859E-04 0.207E-02 0.09 1.0 T 6 -210.1391210 -0.359453E-04 0.189E-02 0.09 1.0 T 7 -210.1391309 -0.989948E-05 0.223E-03 0.09 4.1 T 8 -210.1391311 -0.138008E-06 0.809E-04 0.09 11.2 T 9 -210.1391311 -0.213740E-08 0.567E-04 0.09 16.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.3499674 Eh change -0.5405086E-04 Eh gradient norm : 0.0026831 Eh/α predicted -0.4236911E-04 ( -21.61%) displ. norm : 0.2644936 α lambda -0.6257519E-04 maximum displ.: 0.1256603 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -210.1386320 -0.210139E+03 0.342E-02 0.08 0.0 T 2 -210.1374177 0.121425E-02 0.227E-01 0.10 1.0 T 3 -210.1385407 -0.112301E-02 0.308E-02 0.08 1.0 T 4 -210.1383250 0.215698E-03 0.487E-02 0.09 1.0 T 5 -210.1383937 -0.686203E-04 0.866E-02 0.07 1.0 T 6 -210.1386267 -0.233054E-03 0.295E-02 0.09 1.0 T 7 -210.1386514 -0.247156E-04 0.115E-03 0.09 7.9 T 8 -210.1386511 0.293063E-06 0.355E-03 0.08 2.6 T 9 -210.1386514 -0.271973E-06 0.112E-03 0.09 8.1 T 10 -210.1386514 -0.869994E-08 0.986E-04 0.09 9.2 T 11 -210.1386514 0.509660E-07 0.164E-03 0.08 5.5 T 12 -210.1386514 -0.709307E-07 0.432E-04 0.09 21.0 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.080 sec * total energy : -207.3500138 Eh change -0.4633744E-04 Eh gradient norm : 0.0023733 Eh/α predicted -0.3347607E-04 ( -27.76%) displ. norm : 0.3549304 α lambda -0.6573085E-04 maximum displ.: 0.1681041 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -210.1383311 -0.210138E+03 0.476E-02 0.08 0.0 T 2 -210.1345603 0.377089E-02 0.401E-01 0.13 1.0 T 3 -210.1381723 -0.361201E-02 0.806E-02 0.09 1.0 T 4 -210.1374528 0.719445E-03 0.137E-01 0.07 1.0 T 5 -210.1371503 0.302496E-03 0.180E-01 0.06 1.0 T 6 -210.1380005 -0.850227E-03 0.117E-01 0.10 1.0 T 7 -210.1383627 -0.362144E-03 0.111E-02 0.08 1.0 T 8 -210.1383608 0.185170E-05 0.143E-02 0.09 1.0 T 9 -210.1383665 -0.562767E-05 0.585E-04 0.08 15.5 T 10 -210.1383663 0.133874E-06 0.233E-03 0.08 3.9 T 11 -210.1383664 -0.246947E-07 0.207E-03 0.08 4.4 T 12 -210.1383665 -0.115262E-06 0.366E-04 0.08 24.8 T 13 -210.1383665 0.160341E-08 0.462E-04 0.08 19.7 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.079 sec * total energy : -207.3500580 Eh change -0.4418402E-04 Eh gradient norm : 0.0022802 Eh/α predicted -0.3700631E-04 ( -16.25%) displ. norm : 0.2001286 α lambda -0.3330258E-04 maximum displ.: 0.0942645 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -210.1391065 -0.210139E+03 0.417E-02 0.08 0.0 T 2 -210.1339897 0.511677E-02 0.469E-01 0.15 1.0 T 3 -210.1388112 -0.482147E-02 0.109E-01 0.10 1.0 T 4 -210.1383043 0.506891E-03 0.165E-01 0.07 1.0 T 5 -210.1389934 -0.689158E-03 0.334E-02 0.08 1.0 T 6 -210.1388714 0.122023E-03 0.103E-01 0.10 1.0 T 7 -210.1391454 -0.273939E-03 0.191E-02 0.08 1.0 T 8 -210.1391527 -0.738187E-05 0.852E-03 0.09 1.1 T 9 -210.1391535 -0.751919E-06 0.633E-03 0.08 1.4 T 10 -210.1391546 -0.110624E-05 0.750E-04 0.08 12.1 T 11 -210.1391546 -0.121343E-07 0.468E-04 0.08 19.4 T 12 -210.1391546 -0.463095E-08 0.314E-04 0.08 29.0 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.079 sec * total energy : -207.3500826 Eh change -0.2466433E-04 Eh gradient norm : 0.0022768 Eh/α predicted -0.1731930E-04 ( -29.78%) displ. norm : 0.2082755 α lambda -0.3461744E-04 maximum displ.: 0.0983324 α in ANC's #6, #4, #1, ... * RMSD in coord.: 0.4853819 α energy gain -0.1749947E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9987643392215626E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010077 0.010112 0.010160 0.010217 0.010278 0.010318 0.010386 0.010438 0.010535 0.010705 0.010763 Highest eigenvalues 2.176205 2.178488 2.219018 2.342899 2.345578 2.350128 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -210.1391549 -0.210139E+03 0.568E-02 0.08 0.0 T 2 -210.1315770 0.757786E-02 0.583E-01 0.17 1.0 T 3 -210.1387628 -0.718577E-02 0.133E-01 0.10 1.0 T 4 -210.1382661 0.496656E-03 0.188E-01 0.07 1.0 T 5 -210.1387900 -0.523936E-03 0.994E-02 0.07 1.0 T 6 -210.1386752 0.114830E-03 0.147E-01 0.10 1.0 T 7 -210.1392441 -0.568864E-03 0.435E-03 0.08 2.1 T 8 -210.1392442 -0.132003E-06 0.489E-03 0.08 1.9 T 9 -210.1392427 0.155221E-05 0.891E-03 0.08 1.0 T 10 -210.1392447 -0.198770E-05 0.242E-03 0.08 3.8 T 11 -210.1392448 -0.147860E-06 0.533E-04 0.08 17.1 T 12 -210.1392448 -0.594002E-08 0.306E-04 0.08 29.7 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.080 sec * total energy : -207.3501077 Eh change -0.2503668E-04 Eh gradient norm : 0.0018826 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0438172 α lambda -0.1473807E-04 maximum displ.: 0.0123370 α in ANC's #1, #43, #24, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -210.1397273 -0.210140E+03 0.256E-02 0.09 0.0 T 2 -210.1345736 0.515375E-02 0.464E-01 0.05 1.0 T 3 -210.1397114 -0.513776E-02 0.238E-02 0.08 1.0 T 4 -210.1396760 0.353709E-04 0.299E-02 0.08 1.0 T 5 -210.1397225 -0.465310E-04 0.275E-02 0.09 1.0 T 6 -210.1397458 -0.232421E-04 0.369E-03 0.08 2.5 T 7 -210.1397429 0.281036E-05 0.103E-02 0.08 1.0 T 8 -210.1397460 -0.302015E-05 0.624E-04 0.08 14.6 T 9 -210.1397460 0.150092E-08 0.793E-04 0.08 11.5 T 10 -210.1397460 -0.115014E-07 0.580E-04 0.08 15.7 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.080 sec * total energy : -207.3501270 Eh change -0.1935616E-04 Eh gradient norm : 0.0008659 Eh/α predicted -0.8322911E-05 ( -57.00%) displ. norm : 0.1921678 α lambda -0.5366132E-04 maximum displ.: 0.0589343 α in ANC's #1, #30, #24, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -210.1400722 -0.210140E+03 0.895E-02 0.09 0.0 T 2 -210.0497268 0.903454E-01 0.191E+00 0.01 1.0 T 3 -210.1397752 -0.900484E-01 0.134E-01 0.07 1.0 T 4 -210.1400203 -0.245047E-03 0.430E-02 0.08 1.0 T 5 -210.1398874 0.132866E-03 0.841E-02 0.09 1.0 T 6 -210.1402842 -0.396789E-03 0.103E-02 0.08 1.0 T 7 -210.1402780 0.615983E-05 0.177E-02 0.09 1.0 T 8 -210.1402859 -0.788248E-05 0.734E-03 0.08 1.2 T 9 -210.1402874 -0.148247E-05 0.117E-03 0.08 7.7 T 10 -210.1402874 0.588148E-07 0.193E-03 0.08 4.7 T 11 -210.1402874 -0.958658E-07 0.321E-04 0.08 28.3 T 12 -210.1402874 0.371435E-07 0.112E-03 0.08 8.1 T 13 -210.1402874 -0.379298E-07 0.355E-04 0.08 25.6 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.080 sec * total energy : -207.3501181 Eh change 0.8956125E-05 Eh gradient norm : 0.0051416 Eh/α predicted -0.2727829E-04 (-404.58%) displ. norm : 0.0682363 α lambda -0.8249054E-04 maximum displ.: 0.0209016 α in ANC's #1, #17, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -210.1398363 -0.210140E+03 0.213E-02 0.09 0.0 T 2 -210.1396799 0.156410E-03 0.632E-02 0.08 1.0 T 3 -210.1395957 0.841436E-04 0.104E-01 0.09 1.0 T 4 -210.1397565 -0.160761E-03 0.270E-02 0.09 1.0 T 5 -210.1398140 -0.575610E-04 0.141E-02 0.08 1.0 T 6 -210.1398376 -0.235698E-04 0.975E-03 0.08 1.0 T 7 -210.1398401 -0.248773E-05 0.350E-03 0.08 2.6 T 8 -210.1398405 -0.368170E-06 0.404E-04 0.08 22.5 T 9 -210.1398405 -0.434119E-08 0.248E-04 0.08 36.7 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.079 sec * total energy : -207.3501705 Eh change -0.5243780E-04 Eh gradient norm : 0.0033114 Eh/α predicted -0.4143845E-04 ( -20.98%) displ. norm : 0.0392724 α lambda -0.2940269E-04 maximum displ.: 0.0149520 α in ANC's #1, #17, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -210.1396991 -0.210140E+03 0.266E-02 0.08 0.0 T 2 -210.1375666 0.213255E-02 0.308E-01 0.11 1.0 T 3 -210.1396661 -0.209948E-02 0.297E-02 0.08 1.0 T 4 -210.1396416 0.244140E-04 0.330E-02 0.09 1.0 T 5 -210.1397097 -0.680816E-04 0.140E-02 0.08 1.0 T 6 -210.1397179 -0.820128E-05 0.404E-03 0.08 2.2 T 7 -210.1397179 0.633417E-07 0.297E-03 0.08 3.1 T 8 -210.1397171 0.770716E-06 0.594E-03 0.08 1.5 T 9 -210.1397180 -0.954779E-06 0.160E-03 0.08 5.7 T 10 -210.1397181 -0.644983E-07 0.481E-04 0.08 18.9 T 11 -210.1397181 -0.641751E-08 0.715E-05 0.08 127.2 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -207.3501908 Eh change -0.2031262E-04 Eh gradient norm : 0.0016112 Eh/α predicted -0.1472605E-04 ( -27.50%) displ. norm : 0.1192933 α lambda -0.2287308E-04 maximum displ.: 0.0495419 α in ANC's #1, #17, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -210.1394290 -0.210139E+03 0.248E-02 0.08 0.0 T 2 -210.1388242 0.604793E-03 0.162E-01 0.10 1.0 T 3 -210.1393776 -0.553374E-03 0.325E-02 0.08 1.0 T 4 -210.1392993 0.782854E-04 0.379E-02 0.09 1.0 T 5 -210.1393990 -0.997313E-04 0.245E-02 0.08 1.0 T 6 -210.1394376 -0.385317E-04 0.561E-03 0.08 1.6 T 7 -210.1394377 -0.127452E-06 0.278E-03 0.08 3.3 T 8 -210.1394370 0.674490E-06 0.560E-03 0.08 1.6 T 9 -210.1394377 -0.689019E-06 0.281E-03 0.08 3.2 T 10 -210.1394379 -0.201917E-06 0.973E-04 0.08 9.3 T 11 -210.1394379 -0.245761E-07 0.391E-04 0.08 23.3 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.080 sec * total energy : -207.3502144 Eh change -0.2358664E-04 Eh gradient norm : 0.0015654 Eh/α predicted -0.1151249E-04 ( -51.19%) displ. norm : 0.1879117 α lambda -0.2589282E-04 maximum displ.: 0.0788663 α in ANC's #1, #5, #17, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -210.1390603 -0.210139E+03 0.293E-02 0.09 0.0 T 2 -210.1381112 0.949074E-03 0.191E-01 0.07 1.0 T 3 -210.1390378 -0.926532E-03 0.378E-02 0.09 1.0 T 4 -210.1389130 0.124762E-03 0.363E-02 0.09 1.0 T 5 -210.1389007 0.122968E-04 0.409E-02 0.08 1.0 T 6 -210.1390638 -0.163137E-03 0.862E-03 0.09 1.1 T 7 -210.1390641 -0.227479E-06 0.718E-03 0.08 1.3 T 8 -210.1390649 -0.812405E-06 0.466E-03 0.08 2.0 T 9 -210.1390654 -0.491997E-06 0.189E-03 0.08 4.8 T 10 -210.1390654 -0.394712E-07 0.162E-03 0.08 5.6 T 11 -210.1390655 -0.615533E-07 0.502E-04 0.08 18.1 T 12 -210.1390655 -0.674808E-08 0.203E-04 0.08 44.8 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.080 sec * total energy : -207.3502439 Eh change -0.2946046E-04 Eh gradient norm : 0.0019817 Eh/α predicted -0.1315329E-04 ( -55.35%) displ. norm : 0.2227941 α lambda -0.2495104E-04 maximum displ.: 0.0981663 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -210.1393073 -0.210139E+03 0.412E-02 0.09 0.0 T 2 -210.1328752 0.643206E-02 0.522E-01 0.05 1.0 T 3 -210.1392958 -0.642063E-02 0.272E-02 0.09 1.0 T 4 -210.1386292 0.666585E-03 0.924E-02 0.07 1.0 T 5 -210.1392554 -0.626204E-03 0.458E-02 0.09 1.0 T 6 -210.1393266 -0.711720E-04 0.129E-02 0.09 1.0 T 7 -210.1393301 -0.351592E-05 0.269E-03 0.08 3.4 T 8 -210.1393298 0.289133E-06 0.381E-03 0.08 2.4 T 9 -210.1393302 -0.309999E-06 0.178E-03 0.08 5.1 T 10 -210.1393302 -0.678663E-07 0.104E-03 0.08 8.7 T 11 -210.1393302 -0.220093E-07 0.402E-04 0.08 22.6 T 12 -210.1393302 0.215965E-08 0.490E-04 0.08 18.6 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.079 sec * total energy : -207.3502701 Eh change -0.2621027E-04 Eh gradient norm : 0.0016786 Eh/α predicted -0.1275426E-04 ( -51.34%) displ. norm : 0.1809700 α lambda -0.1645844E-04 maximum displ.: 0.0846608 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -210.1396639 -0.210140E+03 0.344E-02 0.09 0.0 T 2 -210.1347907 0.487321E-02 0.454E-01 0.05 1.0 T 3 -210.1396198 -0.482903E-02 0.284E-02 0.09 1.0 T 4 -210.1393610 0.258793E-03 0.640E-02 0.07 1.0 T 5 -210.1396452 -0.284283E-03 0.377E-02 0.09 1.0 T 6 -210.1396782 -0.329470E-04 0.171E-02 0.09 1.0 T 7 -210.1396835 -0.528511E-05 0.963E-03 0.08 1.0 T 8 -210.1396860 -0.253611E-05 0.184E-03 0.08 4.9 T 9 -210.1396861 -0.777085E-07 0.323E-04 0.08 28.1 T 10 -210.1396861 0.299585E-07 0.107E-03 0.08 8.5 T 11 -210.1396861 -0.277240E-07 0.376E-04 0.08 24.2 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.080 sec * total energy : -207.3502893 Eh change -0.1925635E-04 Eh gradient norm : 0.0011309 Eh/α predicted -0.8351834E-05 ( -56.63%) displ. norm : 0.2276803 α lambda -0.2136759E-04 maximum displ.: 0.1118260 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -210.1404016 -0.210140E+03 0.415E-02 0.08 0.0 T 2 -210.1328348 0.756678E-02 0.550E-01 0.04 1.0 T 3 -210.1402217 -0.738680E-02 0.533E-02 0.09 1.0 T 4 -210.1402390 -0.173679E-04 0.539E-02 0.07 1.0 T 5 -210.1404194 -0.180387E-03 0.306E-02 0.09 1.0 T 6 -210.1404216 -0.224069E-05 0.298E-02 0.09 1.0 T 7 -210.1404429 -0.212542E-04 0.137E-02 0.08 1.0 T 8 -210.1404475 -0.459382E-05 0.429E-03 0.08 2.1 T 9 -210.1404480 -0.469961E-06 0.109E-03 0.08 8.3 T 10 -210.1404480 -0.112633E-07 0.825E-04 0.08 11.0 T 11 -210.1404480 -0.145193E-07 0.424E-04 0.08 21.5 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.3503135 Eh change -0.2419834E-04 Eh gradient norm : 0.0011384 Eh/α predicted -0.1093066E-04 ( -54.83%) displ. norm : 0.3108132 α lambda -0.2283640E-04 maximum displ.: 0.1543528 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -210.1394323 -0.210139E+03 0.451E-02 0.08 0.0 T 2 -210.1330916 0.634073E-02 0.501E-01 0.05 1.0 T 3 -210.1392489 -0.615736E-02 0.563E-02 0.09 1.0 T 4 -210.1389708 0.278151E-03 0.880E-02 0.07 1.0 T 5 -210.1393370 -0.366264E-03 0.669E-02 0.09 1.0 T 6 -210.1394158 -0.787431E-04 0.465E-02 0.09 1.0 T 7 -210.1394762 -0.603909E-04 0.408E-03 0.08 2.2 T 8 -210.1394762 -0.706849E-07 0.387E-03 0.08 2.3 T 9 -210.1394766 -0.347627E-06 0.138E-03 0.08 6.6 T 10 -210.1394765 0.667933E-07 0.209E-03 0.08 4.4 T 11 -210.1394766 -0.121544E-06 0.295E-04 0.08 30.9 T 12 -210.1394766 -0.217295E-08 0.136E-04 0.08 66.9 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.080 sec * total energy : -207.3503366 Eh change -0.2305132E-04 Eh gradient norm : 0.0016247 Eh/α predicted -0.1191348E-04 ( -48.32%) displ. norm : 0.2334512 α lambda -0.2153505E-04 maximum displ.: 0.1198676 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -210.1407702 -0.210141E+03 0.287E-02 0.08 0.0 T 2 -210.1390759 0.169427E-02 0.249E-01 0.07 1.0 T 3 -210.1406268 -0.155085E-02 0.506E-02 0.09 1.0 T 4 -210.1406752 -0.484314E-04 0.456E-02 0.08 1.0 T 5 -210.1407498 -0.746442E-04 0.349E-02 0.09 1.0 T 6 -210.1407622 -0.123975E-04 0.333E-02 0.09 1.0 T 7 -210.1407926 -0.303593E-04 0.725E-03 0.08 1.3 T 8 -210.1407939 -0.129041E-05 0.240E-03 0.08 3.8 T 9 -210.1407940 -0.138944E-06 0.636E-04 0.08 14.3 T 10 -210.1407940 0.143210E-07 0.909E-04 0.08 10.0 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.3503540 Eh change -0.1742140E-04 Eh gradient norm : 0.0019975 Eh/α predicted -0.1102876E-04 ( -36.69%) displ. norm : 0.1945102 α lambda -0.1462888E-04 maximum displ.: 0.1020760 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -210.1397666 -0.210140E+03 0.359E-02 0.09 0.0 T 2 -210.1311877 0.857896E-02 0.599E-01 0.04 1.0 T 3 -210.1397685 -0.858079E-02 0.272E-02 0.08 1.0 T 4 -210.1396353 0.133200E-03 0.458E-02 0.08 1.0 T 5 -210.1396770 -0.417728E-04 0.514E-02 0.09 1.0 T 6 -210.1397685 -0.914523E-04 0.310E-02 0.09 1.0 T 7 -210.1397923 -0.237805E-04 0.807E-03 0.08 1.1 T 8 -210.1397942 -0.190703E-05 0.191E-03 0.08 4.7 T 9 -210.1397942 -0.483375E-07 0.944E-04 0.08 9.6 T 10 -210.1397942 -0.357903E-08 0.874E-04 0.08 10.4 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.3503686 Eh change -0.1455687E-04 Eh gradient norm : 0.0009508 Eh/α predicted -0.7442496E-05 ( -48.87%) displ. norm : 0.1338945 α lambda -0.1382660E-04 maximum displ.: 0.0702841 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -210.1397811 -0.210140E+03 0.216E-02 0.09 0.0 T 2 -210.1372341 0.254708E-02 0.313E-01 0.05 1.0 T 3 -210.1397597 -0.252564E-02 0.293E-02 0.08 1.0 T 4 -210.1397621 -0.238234E-05 0.191E-02 0.09 1.0 T 5 -210.1397624 -0.300755E-06 0.135E-02 0.08 1.0 T 6 -210.1397840 -0.216588E-04 0.151E-02 0.09 1.0 T 7 -210.1397910 -0.692677E-05 0.225E-03 0.08 4.0 T 8 -210.1397910 -0.550599E-07 0.135E-03 0.08 6.7 T 9 -210.1397910 -0.854379E-08 0.104E-03 0.08 8.8 T 10 -210.1397910 -0.155708E-07 0.749E-04 0.08 12.1 T 11 -210.1397911 -0.143366E-07 0.108E-04 0.08 84.4 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.3503850 Eh change -0.1645975E-04 Eh gradient norm : 0.0009035 Eh/α predicted -0.6973400E-05 ( -57.63%) displ. norm : 0.2314524 α lambda -0.2429843E-04 maximum displ.: 0.1131650 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -210.1395169 -0.210140E+03 0.339E-02 0.09 0.0 T 2 -210.1338357 0.568113E-02 0.425E-01 0.04 1.0 T 3 -210.1393004 -0.546469E-02 0.512E-02 0.07 1.0 T 4 -210.1393423 -0.419061E-04 0.418E-02 0.09 1.0 T 5 -210.1395233 -0.181009E-03 0.300E-02 0.08 1.0 T 6 -210.1395376 -0.142047E-04 0.229E-02 0.09 1.0 T 7 -210.1395511 -0.135070E-04 0.472E-03 0.08 1.9 T 8 -210.1395516 -0.505021E-06 0.203E-03 0.08 4.5 T 9 -210.1395516 -0.374174E-07 0.143E-03 0.08 6.3 T 10 -210.1395516 0.132247E-07 0.164E-03 0.08 5.6 T 11 -210.1395517 -0.708194E-07 0.932E-05 0.08 97.6 T 12 -210.1395517 -0.110333E-09 0.726E-05 0.08 125.2 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -207.3504091 Eh change -0.2409217E-04 Eh gradient norm : 0.0013512 Eh/α predicted -0.1244090E-04 ( -48.36%) displ. norm : 0.1853952 α lambda -0.1532397E-04 maximum displ.: 0.0919416 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -210.1395668 -0.210140E+03 0.238E-02 0.09 0.0 T 2 -210.1388979 0.668879E-03 0.117E-01 0.07 1.0 T 3 -210.1394550 -0.557076E-03 0.654E-02 0.09 1.0 T 4 -210.1394531 0.192050E-05 0.365E-02 0.09 1.0 T 5 -210.1395737 -0.120604E-03 0.150E-02 0.08 1.0 T 6 -210.1395811 -0.746111E-05 0.525E-03 0.08 1.7 T 7 -210.1395816 -0.521449E-06 0.130E-03 0.08 7.0 T 8 -210.1395817 -0.174616E-07 0.885E-04 0.08 10.3 T 9 -210.1395817 -0.167574E-07 0.312E-04 0.08 29.2 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.3504256 Eh change -0.1644524E-04 Eh gradient norm : 0.0011481 Eh/α predicted -0.7780221E-05 ( -52.69%) displ. norm : 0.2362375 α lambda -0.1716440E-04 maximum displ.: 0.1244212 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -210.1393426 -0.210139E+03 0.269E-02 0.09 0.0 T 2 -210.1383746 0.967947E-03 0.146E-01 0.06 1.0 T 3 -210.1392038 -0.829229E-03 0.692E-02 0.09 1.0 T 4 -210.1392019 0.191819E-05 0.413E-02 0.09 1.0 T 5 -210.1393517 -0.149778E-03 0.156E-02 0.08 1.0 T 6 -210.1393600 -0.830808E-05 0.860E-03 0.09 1.1 T 7 -210.1393621 -0.204969E-05 0.139E-03 0.08 6.5 T 8 -210.1393620 0.424230E-07 0.185E-03 0.08 4.9 T 9 -210.1393621 -0.783001E-07 0.356E-04 0.08 25.5 T 10 -210.1393620 0.747027E-07 0.163E-03 0.08 5.6 T 11 -210.1393620 -0.290568E-07 0.126E-03 0.08 7.2 T 12 -210.1393621 -0.478491E-07 0.111E-04 0.08 82.1 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.080 sec * total energy : -207.3504458 Eh change -0.2020084E-04 Eh gradient norm : 0.0010844 Eh/α predicted -0.8797297E-05 ( -56.45%) displ. norm : 0.3582021 α lambda -0.2801718E-04 maximum displ.: 0.1923086 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -210.1393090 -0.210139E+03 0.414E-02 0.09 0.0 T 2 -210.1384530 0.856024E-03 0.779E-02 0.07 1.0 T 3 -210.1382797 0.173311E-03 0.206E-01 0.11 1.0 T 4 -210.1391605 -0.880860E-03 0.606E-02 0.09 1.0 T 5 -210.1390976 0.629113E-04 0.907E-02 0.07 1.0 T 6 -210.1393678 -0.270139E-03 0.136E-02 0.08 1.0 T 7 -210.1393720 -0.426532E-05 0.190E-03 0.08 4.8 T 8 -210.1393720 -0.109915E-08 0.141E-03 0.08 6.5 T 9 -210.1393721 -0.267711E-07 0.903E-04 0.08 10.1 T 10 -210.1393720 0.554886E-07 0.156E-03 0.08 5.8 T 11 -210.1393719 0.987877E-07 0.238E-03 0.08 3.8 T 12 -210.1393721 -0.171288E-06 0.185E-04 0.08 49.2 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.080 sec * total energy : -207.3504758 Eh change -0.3008703E-04 Eh gradient norm : 0.0012787 Eh/α predicted -0.1481195E-04 ( -50.77%) displ. norm : 0.4422680 α lambda -0.2987369E-04 maximum displ.: 0.2455875 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -210.1383366 -0.210138E+03 0.477E-02 0.08 0.0 T 2 -210.1371308 0.120580E-02 0.227E-01 0.10 1.0 T 3 -210.1380351 -0.904321E-03 0.733E-02 0.07 1.0 T 4 -210.1378321 0.202945E-03 0.745E-02 0.09 1.0 T 5 -210.1382430 -0.410831E-03 0.579E-02 0.08 1.0 T 6 -210.1383654 -0.122462E-03 0.151E-02 0.09 1.0 T 7 -210.1383727 -0.727090E-05 0.406E-03 0.08 2.2 T 8 -210.1383732 -0.469654E-06 0.149E-03 0.08 6.1 T 9 -210.1383732 -0.255743E-07 0.993E-04 0.08 9.2 T 10 -210.1383732 0.247240E-07 0.120E-03 0.08 7.6 T 11 -210.1383731 0.933164E-07 0.217E-03 0.08 4.2 T 12 -210.1383732 -0.129076E-06 0.500E-04 0.08 18.2 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.080 sec * total energy : -207.3505082 Eh change -0.3236807E-04 Eh gradient norm : 0.0022542 Eh/α predicted -0.1623709E-04 ( -49.84%) displ. norm : 0.2535311 α lambda -0.3225771E-04 maximum displ.: 0.1430137 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -210.1388704 -0.210139E+03 0.273E-02 0.08 0.0 T 2 -210.1386381 0.232306E-03 0.836E-02 0.09 1.0 T 3 -210.1387598 -0.121692E-03 0.637E-02 0.08 1.0 T 4 -210.1386275 0.132329E-03 0.534E-02 0.09 1.0 T 5 -210.1388471 -0.219613E-03 0.278E-02 0.08 1.0 T 6 -210.1388799 -0.328012E-04 0.538E-03 0.09 1.7 T 7 -210.1388807 -0.778128E-06 0.116E-03 0.08 7.8 T 8 -210.1388807 -0.177005E-07 0.786E-04 0.08 11.6 T 9 -210.1388807 -0.985420E-08 0.309E-04 0.08 29.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.3505349 Eh change -0.2666774E-04 Eh gradient norm : 0.0017926 Eh/α predicted -0.1716811E-04 ( -35.62%) displ. norm : 0.5084840 α lambda -0.4641375E-04 maximum displ.: 0.2870141 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -210.1396577 -0.210140E+03 0.596E-02 0.08 0.0 T 2 -210.1375965 0.206121E-02 0.309E-01 0.11 1.0 T 3 -210.1392557 -0.165915E-02 0.927E-02 0.07 1.0 T 4 -210.1389348 0.320817E-03 0.791E-02 0.08 1.0 T 5 -210.1396369 -0.702093E-03 0.334E-02 0.08 1.0 T 6 -210.1396943 -0.573504E-04 0.116E-02 0.09 1.0 T 7 -210.1396997 -0.543747E-05 0.292E-03 0.08 3.1 T 8 -210.1397003 -0.620275E-06 0.126E-03 0.08 7.2 T 9 -210.1397004 -0.531938E-08 0.117E-03 0.08 7.8 T 10 -210.1397003 0.534549E-07 0.179E-03 0.08 5.1 T 11 -210.1397003 -0.844793E-08 0.166E-03 0.08 5.5 T 12 -210.1397004 -0.762453E-07 0.227E-04 0.08 40.0 T 13 -210.1397004 -0.192358E-09 0.229E-04 0.08 39.6 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.080 sec * total energy : -207.3505839 Eh change -0.4898774E-04 Eh gradient norm : 0.0012032 Eh/α predicted -0.2587730E-04 ( -47.18%) displ. norm : 0.3966309 α lambda -0.2576493E-04 maximum displ.: 0.2275619 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -210.1386229 -0.210139E+03 0.459E-02 0.08 0.0 T 2 -210.1370286 0.159429E-02 0.273E-01 0.11 1.0 T 3 -210.1384907 -0.146214E-02 0.688E-02 0.08 1.0 T 4 -210.1383185 0.172160E-03 0.606E-02 0.09 1.0 T 5 -210.1384284 -0.109895E-03 0.415E-02 0.08 1.0 T 6 -210.1386332 -0.204741E-03 0.133E-02 0.09 1.0 T 7 -210.1386382 -0.500345E-05 0.418E-03 0.08 2.2 T 8 -210.1386383 -0.164144E-06 0.389E-03 0.08 2.3 T 9 -210.1386386 -0.272493E-06 0.205E-03 0.08 4.4 T 10 -210.1386387 -0.385704E-07 0.158E-03 0.08 5.8 T 11 -210.1386387 -0.385871E-07 0.990E-04 0.08 9.2 T 12 -210.1386387 -0.274112E-07 0.107E-04 0.08 85.3 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.080 sec * total energy : -207.3506122 Eh change -0.2835705E-04 Eh gradient norm : 0.0013351 Eh/α predicted -0.1378587E-04 ( -51.38%) displ. norm : 0.2689971 α lambda -0.2225631E-04 maximum displ.: 0.1559875 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -210.1401968 -0.210140E+03 0.288E-02 0.08 0.0 T 2 -210.1394000 0.796785E-03 0.176E-01 0.07 1.0 T 3 -210.1401639 -0.763894E-03 0.296E-02 0.09 1.0 T 4 -210.1400107 0.153268E-03 0.476E-02 0.08 1.0 T 5 -210.1400628 -0.521912E-04 0.519E-02 0.09 1.0 T 6 -210.1401973 -0.134505E-03 0.192E-02 0.09 1.0 T 7 -210.1402023 -0.491226E-05 0.108E-02 0.08 1.0 T 8 -210.1402050 -0.277318E-05 0.291E-03 0.08 3.1 T 9 -210.1402052 -0.214636E-06 0.680E-04 0.08 13.4 T 10 -210.1402052 0.573875E-07 0.159E-03 0.08 5.7 T 11 -210.1402053 -0.664732E-07 0.128E-04 0.08 70.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.080 sec * total energy : -207.3506344 Eh change -0.2221428E-04 Eh gradient norm : 0.0013408 Eh/α predicted -0.1148857E-04 ( -48.28%) displ. norm : 0.3380664 α lambda -0.1897279E-04 maximum displ.: 0.1965510 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -210.1386498 -0.210139E+03 0.345E-02 0.08 0.0 T 2 -210.1382395 0.410347E-03 0.139E-01 0.10 1.0 T 3 -210.1384671 -0.227622E-03 0.869E-02 0.07 1.0 T 4 -210.1385283 -0.612571E-04 0.430E-02 0.09 1.0 T 5 -210.1384157 0.112678E-03 0.433E-02 0.08 1.0 T 6 -210.1386373 -0.221632E-03 0.251E-02 0.09 1.0 T 7 -210.1386541 -0.168357E-04 0.515E-03 0.08 1.8 T 8 -210.1386541 0.426759E-07 0.532E-03 0.08 1.7 T 9 -210.1386548 -0.685796E-06 0.131E-03 0.08 7.0 T 10 -210.1386546 0.153097E-06 0.269E-03 0.08 3.4 T 11 -210.1386548 -0.140690E-06 0.137E-03 0.08 6.6 T 12 -210.1386548 -0.477847E-07 0.383E-04 0.08 23.7 T 13 -210.1386548 -0.452951E-08 0.423E-05 0.08 215.1 T SCC iter. ... 0 min, 0.258 sec gradient ... 0 min, 0.079 sec * total energy : -207.3506543 Eh change -0.1990561E-04 Eh gradient norm : 0.0017277 Eh/α predicted -0.9972078E-05 ( -49.90%) displ. norm : 0.2944515 α lambda -0.1976908E-04 maximum displ.: 0.1717221 α in ANC's #1, #4, #6, ... * RMSD in coord.: 0.4519253 α energy gain -0.5717143E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9946040861279006E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010065 0.010096 0.010155 0.010219 0.010284 0.010337 0.010386 0.010479 0.010546 0.010686 0.010768 Highest eigenvalues 2.175487 2.177822 2.218893 2.340817 2.344819 2.352846 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -210.1385181 -0.210139E+03 0.299E-02 0.08 0.0 T 2 -210.1382338 0.284280E-03 0.105E-01 0.08 1.0 T 3 -210.1384265 -0.192678E-03 0.627E-02 0.09 1.0 T 4 -210.1382360 0.190418E-03 0.634E-02 0.07 1.0 T 5 -210.1383721 -0.136069E-03 0.501E-02 0.09 1.0 T 6 -210.1384930 -0.120843E-03 0.348E-02 0.09 1.0 T 7 -210.1385209 -0.279162E-04 0.103E-02 0.08 1.0 T 8 -210.1385229 -0.203151E-05 0.536E-03 0.08 1.7 T 9 -210.1385236 -0.695110E-06 0.184E-03 0.08 4.9 T 10 -210.1385237 -0.558186E-07 0.129E-03 0.08 7.1 T 11 -210.1385237 -0.253783E-07 0.807E-04 0.08 11.3 T 12 -210.1385237 -0.182404E-07 0.100E-04 0.08 90.8 T SCC iter. ... 0 min, 0.238 sec gradient ... 0 min, 0.079 sec * total energy : -207.3506749 Eh change -0.2057701E-04 Eh gradient norm : 0.0018989 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0316548 α lambda -0.8626570E-05 maximum displ.: 0.0082744 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -210.1398964 -0.210140E+03 0.173E-02 0.09 0.0 T 2 -210.1383024 0.159399E-02 0.263E-01 0.06 1.0 T 3 -210.1398994 -0.159692E-02 0.874E-03 0.08 1.0 T 4 -210.1398779 0.214263E-04 0.223E-02 0.08 1.0 T 5 -210.1398993 -0.213804E-04 0.511E-03 0.08 1.8 T 6 -210.1399005 -0.120606E-05 0.853E-03 0.08 1.1 T 7 -210.1399017 -0.115681E-05 0.618E-03 0.08 1.5 T 8 -210.1399025 -0.863274E-06 0.258E-03 0.08 3.5 T 9 -210.1399027 -0.146895E-06 0.108E-03 0.08 8.4 T 10 -210.1399027 -0.296214E-07 0.809E-05 0.08 112.4 T 11 -210.1399027 0.271953E-08 0.326E-04 0.08 27.9 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.080 sec * total energy : -207.3506849 Eh change -0.9970601E-05 Eh gradient norm : 0.0008356 Eh/α predicted -0.5429347E-05 ( -45.55%) displ. norm : 0.0704729 α lambda -0.1406249E-04 maximum displ.: 0.0224021 α in ANC's #1, #11, #48, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -210.1411332 -0.210141E+03 0.268E-02 0.09 0.0 T 2 -210.1395032 0.163001E-02 0.268E-01 0.06 1.0 T 3 -210.1411004 -0.159724E-02 0.420E-02 0.09 1.0 T 4 -210.1411334 -0.329772E-04 0.144E-02 0.08 1.0 T 5 -210.1410643 0.691410E-04 0.325E-02 0.09 1.0 T 6 -210.1411365 -0.722234E-04 0.119E-02 0.08 1.0 T 7 -210.1411398 -0.333123E-05 0.709E-03 0.08 1.3 T 8 -210.1411413 -0.145116E-05 0.178E-03 0.08 5.1 T 9 -210.1411414 -0.811685E-07 0.259E-04 0.08 35.1 T 10 -210.1411414 0.766022E-09 0.271E-04 0.08 33.5 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.080 sec * total energy : -207.3506797 Eh change 0.5155223E-05 Eh gradient norm : 0.0029477 Eh/α predicted -0.7051331E-05 (-236.78%) displ. norm : 0.0306223 α lambda -0.2452269E-04 maximum displ.: 0.0100839 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -210.1407025 -0.210141E+03 0.109E-02 0.08 0.0 T 2 -210.1403477 0.354826E-03 0.120E-01 0.10 1.0 T 3 -210.1406931 -0.345421E-03 0.188E-02 0.09 1.0 T 4 -210.1406955 -0.239239E-05 0.118E-02 0.08 1.0 T 5 -210.1406979 -0.237066E-05 0.711E-03 0.08 1.3 T 6 -210.1407031 -0.517879E-05 0.804E-03 0.08 1.1 T 7 -210.1407047 -0.166064E-05 0.283E-03 0.08 3.2 T 8 -210.1407049 -0.178879E-06 0.104E-03 0.08 8.7 T 9 -210.1407049 0.142529E-08 0.109E-03 0.08 8.4 T 10 -210.1407049 -0.230818E-07 0.595E-04 0.08 15.3 T 11 -210.1407049 -0.106105E-07 0.601E-05 0.08 151.3 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.079 sec * total energy : -207.3506964 Eh change -0.1668706E-04 Eh gradient norm : 0.0016523 Eh/α predicted -0.1227403E-04 ( -26.45%) displ. norm : 0.0453051 α lambda -0.9994911E-05 maximum displ.: 0.0182626 α in ANC's #1, #11, #4, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -210.1395608 -0.210140E+03 0.160E-02 0.08 0.0 T 2 -210.1386011 0.959715E-03 0.200E-01 0.11 1.0 T 3 -210.1395433 -0.942173E-03 0.272E-02 0.09 1.0 T 4 -210.1395449 -0.162482E-05 0.202E-02 0.08 1.0 T 5 -210.1395583 -0.134338E-04 0.780E-03 0.08 1.2 T 6 -210.1395621 -0.373418E-05 0.136E-02 0.08 1.0 T 7 -210.1395669 -0.479747E-05 0.399E-03 0.08 2.3 T 8 -210.1395672 -0.384598E-06 0.137E-03 0.08 6.6 T 9 -210.1395673 -0.208402E-07 0.106E-03 0.08 8.6 T 10 -210.1395673 -0.259768E-07 0.429E-04 0.08 21.2 T 11 -210.1395673 -0.448861E-08 0.171E-04 0.08 53.3 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507031 Eh change -0.6634585E-05 Eh gradient norm : 0.0008831 Eh/α predicted -0.5005247E-05 ( -24.56%) displ. norm : 0.0366923 α lambda -0.3983743E-05 maximum displ.: 0.0166683 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -210.1396432 -0.210140E+03 0.424E-03 0.08 0.0 T 2 -210.1396405 0.274502E-05 0.510E-03 0.08 1.8 T 3 -210.1396377 0.279020E-05 0.873E-03 0.08 1.0 T 4 -210.1396397 -0.201782E-05 0.124E-02 0.08 1.0 T 5 -210.1396413 -0.158968E-05 0.779E-03 0.08 1.2 T 6 -210.1396433 -0.197186E-05 0.210E-03 0.08 4.3 T 7 -210.1396434 -0.106757E-06 0.295E-04 0.08 30.8 T 8 -210.1396434 0.121793E-08 0.356E-04 0.08 25.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507083 Eh change -0.5292228E-05 Eh gradient norm : 0.0006060 Eh/α predicted -0.1994429E-05 ( -62.31%) displ. norm : 0.1448651 α lambda -0.1322031E-04 maximum displ.: 0.0630346 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -210.1396705 -0.210140E+03 0.155E-02 0.08 0.0 T 2 -210.1396038 0.666096E-04 0.436E-02 0.09 1.0 T 3 -210.1396508 -0.470022E-04 0.324E-02 0.08 1.0 T 4 -210.1395347 0.116151E-03 0.425E-02 0.08 1.0 T 5 -210.1396571 -0.122366E-03 0.123E-02 0.08 1.0 T 6 -210.1396667 -0.959581E-05 0.141E-02 0.08 1.0 T 7 -210.1396718 -0.512133E-05 0.658E-04 0.08 13.8 T 8 -210.1396717 0.382624E-07 0.140E-03 0.08 6.5 T 9 -210.1396718 -0.394940E-07 0.486E-04 0.08 18.7 T 10 -210.1396718 -0.188803E-08 0.381E-04 0.08 23.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507221 Eh change -0.1373840E-04 Eh gradient norm : 0.0006083 Eh/α predicted -0.6672513E-05 ( -51.43%) displ. norm : 0.1735995 α lambda -0.8867966E-05 maximum displ.: 0.0756560 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -210.1396914 -0.210140E+03 0.180E-02 0.08 0.0 T 2 -210.1396688 0.226484E-04 0.169E-02 0.08 1.0 T 3 -210.1394628 0.206009E-03 0.650E-02 0.07 1.0 T 4 -210.1396371 -0.174300E-03 0.263E-02 0.08 1.0 T 5 -210.1396722 -0.350724E-04 0.184E-02 0.08 1.0 T 6 -210.1396871 -0.149591E-04 0.147E-02 0.08 1.0 T 7 -210.1396929 -0.577996E-05 0.112E-03 0.08 8.1 T 8 -210.1396929 -0.280184E-08 0.103E-03 0.08 8.8 T 9 -210.1396929 -0.237198E-07 0.275E-04 0.08 33.0 T 10 -210.1396929 0.106648E-07 0.666E-04 0.08 13.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507312 Eh change -0.9094379E-05 Eh gradient norm : 0.0008152 Eh/α predicted -0.4496247E-05 ( -50.56%) displ. norm : 0.1382769 α lambda -0.5817146E-05 maximum displ.: 0.0629808 α in ANC's #1, #11, #14, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -210.1398358 -0.210140E+03 0.131E-02 0.08 0.0 T 2 -210.1398242 0.116646E-04 0.191E-02 0.09 1.0 T 3 -210.1397568 0.674011E-04 0.588E-02 0.08 1.0 T 4 -210.1397665 -0.968106E-05 0.383E-02 0.08 1.0 T 5 -210.1398134 -0.469118E-04 0.123E-02 0.08 1.0 T 6 -210.1398350 -0.216413E-04 0.683E-03 0.08 1.3 T 7 -210.1398363 -0.124365E-05 0.539E-04 0.08 16.9 T 8 -210.1398362 0.109880E-07 0.776E-04 0.08 11.7 T 9 -210.1398362 -0.653367E-08 0.558E-04 0.08 16.3 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507378 Eh change -0.6600829E-05 Eh gradient norm : 0.0005985 Eh/α predicted -0.2935992E-05 ( -55.52%) displ. norm : 0.1454299 α lambda -0.6458721E-05 maximum displ.: 0.0690555 α in ANC's #1, #11, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -210.1399523 -0.210140E+03 0.149E-02 0.08 0.0 T 2 -210.1396825 0.269763E-03 0.107E-01 0.09 1.0 T 3 -210.1399516 -0.269048E-03 0.981E-03 0.08 1.0 T 4 -210.1399002 0.513951E-04 0.277E-02 0.08 1.0 T 5 -210.1398912 0.901607E-05 0.370E-02 0.08 1.0 T 6 -210.1399539 -0.627365E-04 0.331E-03 0.08 2.7 T 7 -210.1399542 -0.340044E-06 0.547E-04 0.08 16.6 T 8 -210.1399542 -0.779008E-08 0.229E-04 0.08 39.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507448 Eh change -0.7005890E-05 Eh gradient norm : 0.0003448 Eh/α predicted -0.3260386E-05 ( -53.46%) displ. norm : 0.1241650 α lambda -0.5623976E-05 maximum displ.: 0.0611503 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -210.1400031 -0.210140E+03 0.140E-02 0.08 0.0 T 2 -210.1396814 0.321777E-03 0.117E-01 0.09 1.0 T 3 -210.1399978 -0.316428E-03 0.131E-02 0.08 1.0 T 4 -210.1399443 0.535068E-04 0.210E-02 0.08 1.0 T 5 -210.1399417 0.261324E-05 0.441E-02 0.08 1.0 T 6 -210.1400056 -0.639196E-04 0.214E-03 0.08 4.3 T 7 -210.1400056 0.220539E-07 0.243E-03 0.08 3.7 T 8 -210.1400057 -0.136477E-06 0.699E-04 0.08 13.0 T 9 -210.1400057 -0.110308E-07 0.204E-04 0.08 44.5 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507507 Eh change -0.5899462E-05 Eh gradient norm : 0.0005212 Eh/α predicted -0.2834774E-05 ( -51.95%) displ. norm : 0.1061114 α lambda -0.5145472E-05 maximum displ.: 0.0527287 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -210.1399606 -0.210140E+03 0.204E-02 0.08 0.0 T 2 -210.1387513 0.120937E-02 0.231E-01 0.11 1.0 T 3 -210.1399365 -0.118526E-02 0.267E-02 0.08 1.0 T 4 -210.1399136 0.229826E-04 0.226E-02 0.09 1.0 T 5 -210.1398431 0.704265E-04 0.683E-02 0.08 1.0 T 6 -210.1399630 -0.119916E-03 0.169E-02 0.08 1.0 T 7 -210.1399705 -0.747561E-05 0.364E-03 0.08 2.5 T 8 -210.1399708 -0.316570E-06 0.283E-04 0.08 32.1 T 9 -210.1399708 -0.119476E-08 0.211E-04 0.08 43.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507561 Eh change -0.5374729E-05 Eh gradient norm : 0.0006511 Eh/α predicted -0.2587854E-05 ( -51.85%) displ. norm : 0.0851525 α lambda -0.4536641E-05 maximum displ.: 0.0414321 α in ANC's #1, #4, #26, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -210.1398909 -0.210140E+03 0.154E-02 0.08 0.0 T 2 -210.1392579 0.632994E-03 0.166E-01 0.10 1.0 T 3 -210.1398715 -0.613640E-03 0.231E-02 0.08 1.0 T 4 -210.1398464 0.250700E-04 0.197E-02 0.09 1.0 T 5 -210.1397686 0.778792E-04 0.686E-02 0.08 1.0 T 6 -210.1398918 -0.123233E-03 0.132E-02 0.08 1.0 T 7 -210.1398921 -0.337122E-06 0.124E-02 0.08 1.0 T 8 -210.1398962 -0.403460E-05 0.225E-03 0.08 4.0 T 9 -210.1398963 -0.128105E-06 0.606E-04 0.08 15.0 T 10 -210.1398963 -0.113657E-07 0.301E-04 0.08 30.2 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507611 Eh change -0.5008136E-05 Eh gradient norm : 0.0004981 Eh/α predicted -0.2278418E-05 ( -54.51%) displ. norm : 0.0827566 α lambda -0.4229157E-05 maximum displ.: 0.0413161 α in ANC's #1, #4, #26, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -210.1398387 -0.210140E+03 0.170E-02 0.08 0.0 T 2 -210.1389166 0.922097E-03 0.200E-01 0.10 1.0 T 3 -210.1398138 -0.897204E-03 0.321E-02 0.09 1.0 T 4 -210.1397935 0.203473E-04 0.181E-02 0.08 1.0 T 5 -210.1397113 0.821494E-04 0.696E-02 0.08 1.0 T 6 -210.1398420 -0.130704E-03 0.111E-02 0.08 1.0 T 7 -210.1398381 0.389299E-05 0.164E-02 0.08 1.0 T 8 -210.1398454 -0.726956E-05 0.858E-04 0.08 10.6 T 9 -210.1398454 -0.808484E-08 0.654E-04 0.08 13.9 T 10 -210.1398454 -0.100226E-07 0.431E-04 0.08 21.1 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.3507657 Eh change -0.4602592E-05 Eh gradient norm : 0.0003188 Eh/α predicted -0.2124556E-05 ( -53.84%) displ. norm : 0.0796540 α lambda -0.3767379E-05 maximum displ.: 0.0407613 α in ANC's #1, #4, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 80 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0279616 Eh -17.5461 kcal/mol total RMSD : 1.1304922 a0 0.5982 Å total power (kW/mol): -0.9176636 (step) -2.3300 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 31.508 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.682 sec ( 2.164%) ANC generation ... 0 min, 0.061 sec ( 0.192%) coordinate transformation ... 0 min, 0.007 sec ( 0.023%) single point calculation ... 0 min, 27.536 sec ( 87.394%) optimization log ... 0 min, 3.076 sec ( 9.764%) hessian update ... 0 min, 0.010 sec ( 0.030%) rational function ... 0 min, 0.048 sec ( 0.154%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.24322493697407 3.98202383820000 5.10947096241143 Mo -3.95481090444386 2.84907478565710 3.47880233205131 N -4.27899338462599 1.24914469621187 4.80364406866693 C -3.32271177892746 0.41537746027752 5.49912852344484 C -2.14571212228568 1.24094599855808 6.02390840034078 N -1.52433913661930 1.98073440126007 4.94890016601036 C -0.93798422106608 3.25481617580171 5.30948913394072 C -2.01793329308608 4.21100196557751 5.83352344179416 C -0.69811168963760 1.17916654398936 4.06741361234991 C -1.09833598270815 1.48721378313166 2.61057119052577 N -2.52683110037833 1.63257232585276 2.53894631215811 H -1.67643189482717 5.24839614908867 5.69828025925910 H -2.16772906193171 4.05349400011736 6.91225188325580 H -0.50634691148694 3.67723906961181 4.40043464693167 H -0.14235774278804 3.14914228322767 6.06660369083833 H -0.72577894021804 0.70629052274693 1.93846049572807 H -0.65887534847416 2.44511669711850 2.30801409169113 H -0.88253486347366 0.12102681137742 4.26800004916183 H 0.37162445711116 1.37577190853247 4.21859838849893 H -3.79037323150964 -0.08211613920062 6.36055650286039 H -2.95417291120694 -0.37940860444205 4.82522053155975 H -2.53413128593571 1.94242480134538 6.76249682764036 H -1.43206115369996 0.56788901804056 6.53082681084844 C -10.43651039795784 0.52802332042376 6.84643992164395 C -9.45768447854982 1.53237440042229 7.40481973191904 O -9.75092377334752 2.69060797396371 7.63276978803206 N -8.22510345743326 0.99022114513199 7.61335569396561 C -7.09168694944103 1.58767227257948 8.14689502557047 C -5.93926741621374 0.80556612293304 8.26193299432419 C -4.78179483963044 1.34030465410913 8.78759908110929 C -4.77602261275999 2.65829886311449 9.20673017041380 F -3.61067329208294 3.18159176610379 9.66384867266049 C -5.90314159141904 3.46547405426352 9.10658299887029 C -5.85220525334212 4.89614706954862 9.53303040591454 O -5.42831632329663 5.24485716913085 10.60939749304413 C -6.34791359161656 5.87105758381176 8.47890199825336 C -6.01075977957915 5.35571580587383 7.10969805605408 C -7.00827674443979 5.05081734319019 6.17547530104905 C -6.64951656010113 4.40828214520073 5.00779121692089 N -5.39997409614222 4.06606859059211 4.73234490535332 C -4.40656123865197 4.41153180604239 5.58741715380588 C -4.69525772692679 5.08407812928077 6.79585563249206 C -7.06202495155475 2.91349672666903 8.57211686624011 C -2.81321034434752 -3.49462541931812 8.69284695068797 C -3.07690671378612 -3.36005899651028 7.21197285569702 O -4.09223656464898 -2.86808242381022 6.75951546646013 N -2.05173919052606 -3.84097411661841 6.45082932013841 C -1.94278148273266 -3.92318063199217 5.06070390270397 C -0.70775159079673 -4.29580019066591 4.52182465035864 C -0.55489948240003 -4.41410047279687 3.15466113866885 C -1.62424436717002 -4.14848223695707 2.31941088915374 F -1.43100670084222 -4.32578713148262 0.99026263596465 C -2.86882769061010 -3.76304837878710 2.81768106801009 C -4.08335264893785 -3.50979672958391 2.00251203572254 O -5.18496632539186 -3.79143305229923 2.43862106687324 C -3.92337864871307 -2.78140711191932 0.67931061635600 C -4.11994638425669 -1.33232879163373 1.04161742439389 C -5.39372266550200 -0.75251775877718 0.95103714229195 C -5.57851461809829 0.52465947573223 1.43454925259186 N -4.59880533758269 1.23933812157203 1.97309357151333 C -3.33849298196775 0.72794433428734 2.00754566611937 C -3.07920045224326 -0.58485852150821 1.54713488261004 C -3.00563275516128 -3.67031589395234 4.20551071939792 C -4.81416195940447 -5.81263752053178 12.28626831206236 C -5.04683956789433 -6.21140577826375 10.84811695594419 O -4.64930579310794 -7.25271666887157 10.36838818904352 N -5.74025389077531 -5.26222434748792 10.14758164004779 C -6.16553931829425 -5.28820120649445 8.81741438129773 C -6.13305732998699 -6.44340799460785 8.03455896074043 C -6.61578978715967 -6.40660564459286 6.73876370839114 C -7.09440385748934 -5.22593284353256 6.20660152966923 F -7.61124832894316 -5.26525639198935 4.95606303263286 C -7.10022366556689 -4.03879258017054 6.94446438009696 C -7.50948081644905 -2.71699645086231 6.44208511414275 O -7.80452280364075 -1.82346298859743 7.23112517862693 C -7.51123634960780 -2.47676153934295 4.94997980726445 C -7.15333771333076 -1.04722968784856 4.64891981097758 C -8.06214682452392 -0.14891851776914 4.08562669429681 C -7.62396635472120 1.13874670401514 3.84123195381157 N -6.40245665371508 1.56757723152361 4.09935908442515 C -5.49999022381686 0.72115046518285 4.63801632325658 C -5.88137573716840 -0.60951608057690 4.94173687815897 C -6.65150558512390 -4.11049900538523 8.26579956258600 H -10.13436740974221 0.26528928537333 5.83526253315836 H -10.43823335098579 -0.37566056286094 7.45097505640233 H -11.43182341595691 0.96232217705335 6.82407777324031 H -8.10730144982327 0.00812126427104 7.36531784076538 H -5.96498533092671 -0.22042838585195 7.92759097766653 H -3.88236659026807 0.75226762920814 8.87896256047237 H -5.89593745258135 6.84571395568409 8.67522317942502 H -7.42964619191510 5.96868755717807 8.59483886548284 H -8.04154527281783 5.28011955534884 6.37640946919587 H -7.39444192941852 4.13819790591744 4.27164557197682 H -3.90785314525439 5.33352712679083 7.49084574907271 H -7.95757725842049 3.50585015925138 8.49647605219878 H -1.84142076196751 -3.08256325435682 8.95411915669234 H -3.58897945935843 -2.96904832164972 9.24106924268382 H -2.83416410907612 -4.54779216839708 8.96781593739116 H -1.24630529418301 -4.19576977292379 6.95342830004693 H 0.12696948712259 -4.50625197408592 5.17268060130660 H 0.38439118672090 -4.72074711897058 2.72268333603999 H -2.94854159764557 -2.94142697230818 0.22990480658492 H -4.71127309242317 -3.10802436705087 0.00063833972020 H -6.21899985140209 -1.30709572816558 0.53640533427194 H -6.55231612323163 0.99614570648092 1.39282217090890 H -2.08925689629519 -1.00757856472493 1.62773415049799 H -3.96871650707311 -3.39362897073305 4.60099825014506 H -4.24569494096075 -6.59184393569336 12.78568110754688 H -4.26330562220489 -4.87614874210571 12.33873009788477 H -5.76791420233881 -5.68532232691188 12.79412872966254 H -5.96910249243326 -4.40857251925750 10.64222561072593 H -5.74301368306996 -7.36000360823342 8.44366083829200 H -6.62874028730429 -7.29677754260361 6.12998423189121 H -8.50821127902802 -2.71635955555688 4.56825484024581 H -6.79860661345898 -3.13787337976654 4.45424247087212 H -9.06365574118486 -0.45485283404611 3.82580279700922 H -8.29537245929376 1.87251243532557 3.40878072964567 H -5.18001875590354 -1.30856046509410 5.36777539608811 H -6.67953811808101 -3.19955756284240 8.84612207888842 N -3.88766965883792 4.12626053505045 2.29341204436721 H -3.91511930871647 4.86447067861458 1.59495958924201 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.1093 N1-C8=1.4415 N1-C41=1.3290 Mo2-N1=2.1093 Mo2-N3=2.1024 Mo2-N11=2.0982 Mo2-N40=2.2674 Mo2-C41=2.6630 Mo2-N60=2.2963 Mo2-C61=2.6540 Mo2-N120=1.7438 N3-Mo2=2.1024 N3-C4=1.4468 N3-C81=1.3405 C4-N3=1.4468 C4-C5=1.5305 C4-H20=1.0992 C4-H21=1.1053 C5-C4=1.5305 C5-N6=1.4453 C5-H22=1.0902 C5-H23=1.1042 N6-C5=1.4453 N6-C7=1.4481 N6-C9=1.4499 C7-N6=1.4481 C7-C8=1.5347 C7-H14=1.0914 C7-H15=1.1034 C8-N1=1.4415 C8-C7=1.5347 C8-H12=1.1005 C8-H13=1.1004 C9-N6=1.4499 C9-C10=1.5419 C9-H18=1.0927 C9-H19=1.0981 C10-C9=1.5419 C10-N11=1.4377 C10-H16=1.0956 C10-H17=1.0965 N11-Mo2=2.0982 N11-C10=1.4377 N11-C61=1.3265 H12-C8=1.1005 H13-C8=1.1004 H14-C7=1.0914 H15-C7=1.1034 H16-C10=1.0956 H17-C10=1.0965 H18-C9=1.0927 H19-C9=1.0981 H20-C4=1.0992 H21-C4=1.1053 H22-C5=1.0902 H23-C5=1.1042 C24-C25=1.5095 C24-H84=1.0876 C24-H85=1.0872 C24-H86=1.0862 C25-C24=1.5095 C25-O26=1.2163 C25-N27=1.3626 O26-C25=1.2163 N27-C25=1.3626 N27-C28=1.3879 N27-H87=1.0198 C28-N27=1.3879 C28-C29=1.3975 C28-C43=1.3927 C29-C28=1.3975 C29-C30=1.3791 C29-H88=1.0794 C30-C29=1.3791 C30-C31=1.3830 C30-H89=1.0785 C31-C30=1.3830 C31-F32=1.3568 C31-C33=1.3899 F32-C31=1.3568 C33-C31=1.3899 C33-C34=1.4937 C33-C43=1.3904 C34-C33=1.4937 C34-O35=1.2082 C34-C36=1.5190 O35-C34=1.2082 C36-C34=1.5190 C36-C37=1.5013 C36-H90=1.0921 C36-H91=1.0923 C37-C36=1.5013 C37-C38=1.4003 C37-C42=1.3794 C38-C37=1.4003 C38-C39=1.3802 C38-H92=1.0773 C39-C38=1.3802 C39-N40=1.3245 C39-H93=1.0816 N40-Mo2=2.2674 N40-C39=1.3245 N40-C41=1.3555 C41-N1=1.3290 C41-Mo2=2.6630 C41-N40=1.3555 C41-C42=1.4128 C42-C37=1.3794 C42-C41=1.4128 C42-H94=1.0795 C43-C28=1.3927 C43-C33=1.3904 C43-H95=1.0764 C44-C45=1.5102 C44-H96=1.0874 C44-H97=1.0856 C44-H98=1.0887 C45-C44=1.5102 C45-O46=1.2156 C45-N47=1.3644 O46-C45=1.2156 N47-C45=1.3644 N47-C48=1.3968 N47-H99=1.0135 C48-N47=1.3968 C48-C49=1.3980 C48-C63=1.3874 C49-C48=1.3980 C49-C50=1.3808 C49-H100=1.0792 C50-C49=1.3808 C50-C51=1.3826 C50-H101=1.0784 C51-C50=1.3826 C51-F52=1.3548 C51-C53=1.3949 F52-C51=1.3548 C53-C51=1.3949 C53-C54=1.4845 C53-C63=1.3976 C54-C53=1.4845 C54-O55=1.2178 C54-C56=1.5189 O55-C54=1.2178 C56-C54=1.5189 C56-C57=1.5066 C56-H102=1.0853 C56-H103=1.0900 C57-C56=1.5066 C57-C58=1.4025 C57-C62=1.3775 C58-C57=1.4025 C58-C59=1.3781 C58-H104=1.0773 C59-C58=1.3781 C59-N60=1.3269 C59-H105=1.0827 N60-Mo2=2.2963 N60-C59=1.3269 N60-C61=1.3606 C61-Mo2=2.6540 C61-N11=1.3265 C61-N60=1.3606 C61-C62=1.4152 C62-C57=1.3775 C62-C61=1.4152 C62-H106=1.0794 C63-C48=1.3874 C63-C53=1.3976 C63-H107=1.0773 C64-C65=1.5104 C64-H108=1.0862 C64-H109=1.0878 C64-H110=1.0880 C65-C64=1.5104 C65-O66=1.2135 C65-N67=1.3684 O66-C65=1.2135 N67-C65=1.3684 N67-C68=1.3967 N67-H111=1.0128 C68-N67=1.3967 C68-C69=1.3959 C68-C83=1.3883 C69-C68=1.3959 C69-C70=1.3833 C69-H112=1.0769 C70-C69=1.3833 C70-C71=1.3807 C70-H113=1.0785 C71-C70=1.3807 C71-F72=1.3537 C71-C73=1.3978 F72-C71=1.3537 C73-C71=1.3978 C73-C74=1.4721 C73-C83=1.3973 C74-C73=1.4721 C74-O75=1.2280 C74-C76=1.5113 O75-C74=1.2280 C76-C74=1.5113 C76-C77=1.5041 C76-H114=1.0941 C76-H115=1.0912 C77-C76=1.5041 C77-C78=1.3965 C77-C82=1.3767 C78-C77=1.3965 C78-C79=1.3820 C78-H116=1.0789 C79-C78=1.3820 C79-N80=1.3201 C79-H117=1.0845 N80-C79=1.3201 N80-C81=1.3495 C81-N3=1.3405 C81-N80=1.3495 C81-C82=1.4172 C82-C77=1.3767 C82-C81=1.4172 C82-H118=1.0780 C83-C68=1.3883 C83-C73=1.3973 C83-H119=1.0805 H84-C24=1.0876 H85-C24=1.0872 H86-C24=1.0862 H87-N27=1.0198 H88-C29=1.0794 H89-C30=1.0785 H90-C36=1.0921 H91-C36=1.0923 H92-C38=1.0773 H93-C39=1.0816 H94-C42=1.0795 H95-C43=1.0764 H96-C44=1.0874 H97-C44=1.0856 H98-C44=1.0887 H99-N47=1.0135 H100-C49=1.0792 H101-C50=1.0784 H102-C56=1.0853 H103-C56=1.0900 H104-C58=1.0773 H105-C59=1.0827 H106-C62=1.0794 H107-C63=1.0773 H108-C64=1.0862 H109-C64=1.0878 H110-C64=1.0880 H111-N67=1.0128 H112-C69=1.0769 H113-C70=1.0785 H114-C76=1.0941 H115-C76=1.0912 H116-C78=1.0789 H117-C79=1.0845 H118-C82=1.0780 H119-C83=1.0805 N120-Mo2=1.7438 N120-H121=1.0166 H121-N120=1.0166 C H Rav=1.0874 sigma=0.0083 Rmin=1.0764 Rmax=1.1053 45 C C Rav=1.4308 sigma=0.0576 Rmin=1.3767 Rmax=1.5419 45 N H Rav=1.0157 sigma=0.0028 Rmin=1.0128 Rmax=1.0198 4 N C Rav=1.3800 sigma=0.0463 Rmin=1.3201 Rmax=1.4499 21 O C Rav=1.2166 sigma=0.0060 Rmin=1.2082 Rmax=1.2280 6 F C Rav=1.3551 sigma=0.0013 Rmin=1.3537 Rmax=1.3568 3 Mo C Rav=2.6585 sigma=0.0045 Rmin=2.6540 Rmax=2.6630 2 Mo N Rav=2.1029 sigma=0.1796 Rmin=1.7438 Rmax=2.2963 6 selected bond angles (degree) -------------------- C8-N1-Mo2=139.50 C41-N1-Mo2= 98.99 C41-N1-C8=120.80 N3-Mo2-N1= 88.49 N11-Mo2-N1=115.35 N11-Mo2-N3= 86.90 N40-Mo2-N1= 59.95 N40-Mo2-N3= 87.81 N40-Mo2-N11=173.04 C41-Mo2-N1= 29.53 C41-Mo2-N3= 85.49 C41-Mo2-N11=144.13 C41-Mo2-N40= 30.59 N60-Mo2-N1=167.98 N60-Mo2-N3= 80.59 N60-Mo2-N11= 59.38 N60-Mo2-N40=124.06 N60-Mo2-C41=152.00 C61-Mo2-N1=141.22 C61-Mo2-N3= 77.11 C61-Mo2-N11= 29.57 C61-Mo2-N40=152.06 C61-Mo2-C41=161.31 C61-Mo2-N60= 30.84 N120-Mo2-N1= 96.84 N120-Mo2-N3=172.60 N120-Mo2-N11= 95.39 N120-Mo2-N40= 90.42 N120-Mo2-C41= 96.61 N120-Mo2-N60= 94.50 N120-Mo2-C61=101.51 C4-N3-Mo2=129.76 C81-N3-Mo2=111.24 C81-N3-C4=115.75 C5-C4-N3=111.24 H20-C4-N3=110.87 H20-C4-C5=107.61 H21-C4-N3=109.98 H21-C4-C5=109.91 H21-C4-H20=107.11 N6-C5-C4=110.59 H22-C5-C4=107.78 H22-C5-N6=109.13 H23-C5-C4=109.01 H23-C5-N6=112.06 H23-C5-H22=108.15 C7-N6-C5=116.05 C9-N6-C5=114.47 C9-N6-C7=114.02 C8-C7-N6=110.38 H14-C7-N6=107.05 H14-C7-C8=108.76 H15-C7-N6=112.25 H15-C7-C8=109.44 H15-C7-H14=108.87 C7-C8-N1=109.13 H12-C8-N1=110.60 H12-C8-C7=109.09 H13-C8-N1=110.73 H13-C8-C7=109.96 H13-C8-H12=107.32 C10-C9-N6=108.43 H18-C9-N6=109.12 H18-C9-C10=108.85 H19-C9-N6=111.87 H19-C9-C10=110.31 H19-C9-H18=108.21 N11-C10-C9=108.98 H16-C10-C9=110.42 H16-C10-N11=112.30 H17-C10-C9=109.34 H17-C10-N11=107.23 H17-C10-H16=108.49 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 86.07 N3-Mo2-N1-C41=276.49 N11-Mo2-N1-C8= 0.22 N11-Mo2-N1-C41=190.63 N40-Mo2-N1-C8=174.41 N40-Mo2-N1-C41= 4.83 C41-Mo2-N1-C8=169.58 N60-Mo2-N1-C8= 61.46 N60-Mo2-N1-C41=251.88 C61-Mo2-N1-C8= 18.97 C61-Mo2-N1-C41=209.39 N120-Mo2-N1-C8=260.92 N120-Mo2-N1-C41= 91.33 C4-N3-Mo2-N1=290.42 C4-N3-Mo2-N11= 45.91 C4-N3-Mo2-N40=230.44 C4-N3-Mo2-C41=261.00 C4-N3-Mo2-N60=105.38 C4-N3-Mo2-C61= 74.13 C4-N3-Mo2-N120=154.21 C81-N3-Mo2-N1=132.04 C81-N3-Mo2-N11=247.53 C81-N3-Mo2-N40= 72.05 C81-N3-Mo2-C41=102.61 C81-N3-Mo2-N60=306.99 C81-N3-Mo2-C61=275.74 C81-N3-Mo2-N120=355.83 C5-C4-N3-Mo2= 40.52 C5-C4-N3-C81=198.11 H20-C4-N3-Mo2=160.24 H20-C4-N3-C81=317.83 H21-C4-N3-Mo2=278.51 H21-C4-N3-C81= 76.10 N6-C5-C4-N3=304.62 N6-C5-C4-H20=182.99 N6-C5-C4-H21= 66.67 H22-C5-C4-N3= 63.84 H22-C5-C4-H20=302.21 H22-C5-C4-H21=185.89 H23-C5-C4-N3=181.00 H23-C5-C4-H20= 59.36 H23-C5-C4-H21=303.05 C7-N6-C5-C4=148.48 C7-N6-C5-H22= 30.08 C7-N6-C5-H23=270.32 C9-N6-C5-C4=284.55 C9-N6-C5-H22=166.15 C9-N6-C5-H23= 46.40 C8-C7-N6-C5=297.63 C8-C7-N6-C9=161.36 H14-C7-N6-C5=179.41 H14-C7-N6-C9= 43.14 H15-C7-N6-C5= 60.01 H15-C7-N6-C9=283.74 C7-C8-N1-Mo2=354.12 C7-C8-N1-C41=162.13 H12-C8-N1-Mo2=114.13 H12-C8-N1-C41=282.13 H13-C8-N1-Mo2=232.96 H13-C8-N1-C41= 40.96 N1-C8-C7-N6=324.73 N1-C8-C7-H14= 81.90 N1-C8-C7-H15=200.72 H12-C8-C7-N6=203.80 H12-C8-C7-H14=320.97 H12-C8-C7-H15= 79.79 H13-C8-C7-N6= 86.37 H13-C8-C7-H14=203.53 H13-C8-C7-H15=322.35 C10-C9-N6-C5=130.65 C10-C9-N6-C7=267.62 H18-C9-N6-C5= 12.22 H18-C9-N6-C7=149.20 H19-C9-N6-C5=252.52 H19-C9-N6-C7= 29.49 N11-C10-C9-N6=320.73 N11-C10-C9-H18= 79.33 N11-C10-C9-H19=197.92 H16-C10-C9-N6=196.95 H16-C10-C9-H18=315.54 H16-C10-C9-H19= 74.13 H17-C10-C9-N6= 77.65 H17-C10-C9-H18=196.24 H17-C10-C9-H19=314.83 CMA Distance (Angstroems) --------------------------- R(CMA): 5.6018 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 343 : : # atomic orbitals 342 : : # shells 194 : : # electrons 371 : : 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 -210.1398454 -0.210140E+03 0.328E-04 0.08 0.0 T 2 -210.1398449 0.514791E-06 0.476E-03 0.08 1.9 T 3 -210.1398454 -0.517052E-06 0.566E-05 0.08 160.6 T 4 -210.1398454 0.738396E-09 0.167E-04 0.08 54.5 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8421953 -22.9173 ... ... ... ... 180 2.0000 -0.3842209 -10.4552 181 2.0000 -0.3740120 -10.1774 182 2.0000 -0.3698870 -10.0651 183 2.0000 -0.3616337 -9.8406 184 2.0000 -0.3594975 -9.7824 185 2.0000 -0.3515479 -9.5661 186 0.7970 -0.3051860 -8.3045 (HOMO) 187 0.1359 -0.3021297 -8.2214 (LUMO) 188 0.0671 -0.3013868 -8.2012 189 0.0000 -0.2896169 -7.8809 190 -0.2706244 -7.3641 191 -0.2692434 -7.3265 ... ... ... 342 1.0917119 29.7070 ------------------------------------------------------------- HL-Gap 0.0030563 Eh 0.0832 eV Fermi-level -0.3161404 Eh -8.6026 eV SCC (total) 0 d, 0 h, 0 min, 0.190 sec SCC setup ... 0 min, 0.003 sec ( 1.791%) Dispersion ... 0 min, 0.005 sec ( 2.634%) classical contributions ... 0 min, 0.000 sec ( 0.165%) integral evaluation ... 0 min, 0.017 sec ( 8.749%) iterations ... 0 min, 0.083 sec ( 43.528%) molecular gradient ... 0 min, 0.080 sec ( 42.028%) printout ... 0 min, 0.002 sec ( 1.075%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.350765675471 Eh :: :: total w/o Gsasa/hb -207.299890507380 Eh :: :: gradient norm 0.000318776515 Eh/a0 :: :: HOMO-LUMO gap 0.083166693184 eV :: ::.................................................:: :: SCC energy -210.139845424337 Eh :: :: -> isotropic ES 0.342424542671 Eh :: :: -> anisotropic ES 0.007327114018 Eh :: :: -> anisotropic XC 0.077235064494 Eh :: :: -> dispersion -0.193852226919 Eh :: :: -> Gsolv -0.081042461850 Eh :: :: -> Gelec -0.030167293759 Eh :: :: -> Gsasa -0.055399047963 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.773418757713 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 139.03 min estimated wall time 11.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -15.80 -12.56 7.11 10.84 17.73 23.43 eigval : 24.63 26.92 29.25 32.44 36.58 37.20 eigval : 39.32 42.20 45.13 54.95 56.03 59.37 eigval : 64.21 66.91 67.67 70.73 74.75 81.50 eigval : 84.57 86.46 92.41 97.11 105.31 107.46 eigval : 109.09 110.04 116.45 118.55 125.99 127.22 eigval : 131.77 134.21 135.52 149.85 154.61 156.76 eigval : 163.57 167.49 170.81 174.02 179.34 179.87 eigval : 187.36 188.76 200.39 207.23 212.56 217.36 eigval : 222.77 228.41 243.50 245.34 246.31 259.29 eigval : 267.78 272.93 283.66 288.59 303.84 304.72 eigval : 307.56 314.89 320.67 323.11 325.87 334.05 eigval : 338.14 342.99 356.23 360.14 364.86 365.33 eigval : 365.79 376.63 378.31 385.64 395.86 397.42 eigval : 406.32 415.01 429.05 432.23 441.51 442.96 eigval : 474.35 476.60 477.97 480.71 483.63 489.66 eigval : 492.36 497.11 498.72 511.37 513.54 523.72 eigval : 533.77 535.12 546.61 550.46 551.37 554.24 eigval : 563.04 569.95 570.42 580.72 582.12 584.70 eigval : 589.05 591.49 609.66 610.09 612.65 615.21 eigval : 627.00 637.00 638.93 639.29 649.87 650.83 eigval : 659.36 661.95 675.56 679.82 682.61 683.74 eigval : 696.30 699.19 707.55 712.65 736.51 760.93 eigval : 761.52 767.15 774.38 776.40 777.08 785.00 eigval : 785.52 791.42 797.86 813.30 814.47 821.47 eigval : 824.07 827.93 829.62 833.63 845.05 869.18 eigval : 869.67 874.37 877.25 885.32 894.01 900.22 eigval : 900.94 903.63 905.02 906.96 911.16 911.73 eigval : 912.77 918.87 920.47 926.41 934.15 946.40 eigval : 964.99 971.27 973.34 973.89 974.94 984.90 eigval : 988.63 992.39 993.49 999.20 1000.07 1000.85 eigval : 1003.00 1006.48 1007.72 1011.61 1026.21 1033.15 eigval : 1035.30 1042.23 1043.92 1058.90 1072.54 1073.25 eigval : 1091.08 1093.55 1100.81 1110.77 1113.56 1116.92 eigval : 1119.83 1129.55 1135.23 1143.97 1155.00 1155.40 eigval : 1160.49 1162.26 1170.27 1172.46 1175.95 1183.88 eigval : 1186.33 1188.16 1188.66 1191.41 1198.96 1200.94 eigval : 1201.14 1212.76 1213.84 1219.00 1222.99 1226.02 eigval : 1230.93 1232.60 1233.87 1237.03 1242.40 1244.04 eigval : 1252.37 1258.30 1259.95 1265.28 1274.86 1277.44 eigval : 1278.26 1291.61 1299.88 1301.38 1303.80 1304.84 eigval : 1325.18 1329.61 1333.89 1334.68 1335.95 1338.07 eigval : 1338.76 1341.23 1348.25 1352.61 1355.44 1358.45 eigval : 1365.86 1367.00 1369.91 1377.24 1397.46 1412.35 eigval : 1416.17 1427.38 1430.62 1437.63 1438.77 1441.58 eigval : 1442.86 1445.08 1446.06 1447.95 1449.31 1450.61 eigval : 1452.29 1452.53 1455.78 1458.02 1460.79 1462.68 eigval : 1464.07 1465.40 1467.35 1472.20 1486.18 1491.28 eigval : 1494.07 1496.55 1522.81 1532.57 1537.65 1538.84 eigval : 1554.99 1556.87 1565.42 1570.25 1583.34 1586.94 eigval : 1590.14 1593.95 1604.42 1642.04 1707.67 1709.19 eigval : 1714.43 1725.71 2791.40 2812.14 2823.83 2843.28 eigval : 2873.45 2886.35 2887.98 2906.36 2923.56 2952.42 eigval : 2967.00 2972.10 2982.49 2983.34 2994.00 3003.69 eigval : 3008.17 3021.65 3022.66 3027.16 3030.74 3031.83 eigval : 3032.53 3036.97 3051.69 3058.29 3063.26 3063.49 eigval : 3067.90 3070.21 3083.79 3084.52 3086.61 3088.54 eigval : 3093.84 3095.41 3109.60 3109.77 3112.34 3113.53 eigval : 3113.93 3120.09 3130.27 3131.11 3135.62 3249.44 eigval : 3359.33 3389.20 3398.07 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8421955 -22.9173 ... ... ... ... 174 2.0000 -0.4072530 -11.0819 175 2.0000 -0.4060021 -11.0479 176 2.0000 -0.4014819 -10.9249 177 2.0000 -0.4009465 -10.9103 178 2.0000 -0.3994197 -10.8688 179 2.0000 -0.3886080 -10.5746 180 2.0000 -0.3842214 -10.4552 181 2.0000 -0.3740124 -10.1774 182 2.0000 -0.3698874 -10.0651 183 2.0000 -0.3616342 -9.8406 184 2.0000 -0.3594979 -9.7824 185 2.0000 -0.3515482 -9.5661 186 0.7971 -0.3051870 -8.3046 (HOMO) 187 0.1358 -0.3021292 -8.2214 (LUMO) 188 0.0671 -0.3013869 -8.2012 189 0.0000 -0.2896169 -7.8809 190 -0.2706248 -7.3641 191 -0.2692436 -7.3265 192 -0.2611276 -7.1056 193 -0.2607731 -7.0960 194 -0.2568426 -6.9890 195 -0.2453113 -6.6753 196 -0.2406091 -6.5473 197 -0.2399746 -6.5300 ... ... ... 342 1.0917112 29.7070 ------------------------------------------------------------- HL-Gap 0.0030578 Eh 0.0832 eV Fermi-level -0.3161409 Eh -8.6026 eV # Z covCN q C6AA α(0) 1 7 N 2.708 -0.218 25.761 7.538 2 42 Mo 6.228 0.671 353.458 38.668 3 7 N 2.681 -0.298 27.675 7.813 4 6 C 3.768 0.036 19.999 6.373 5 6 C 3.750 0.000 20.634 6.478 6 7 N 2.788 -0.123 23.674 7.226 7 6 C 3.752 -0.010 20.810 6.505 8 6 C 3.749 0.012 20.440 6.448 9 6 C 3.754 -0.009 20.787 6.501 10 6 C 3.748 0.003 20.591 6.472 11 7 N 2.714 -0.221 25.827 7.548 12 1 H 0.923 0.056 2.248 2.345 13 1 H 0.923 0.041 2.438 2.442 14 1 H 0.924 0.072 2.063 2.246 15 1 H 0.923 0.044 2.396 2.421 16 1 H 0.924 0.053 2.283 2.363 17 1 H 0.924 0.066 2.130 2.282 18 1 H 0.924 0.049 2.329 2.387 19 1 H 0.923 0.052 2.296 2.370 20 1 H 0.923 0.026 2.650 2.546 21 1 H 0.922 0.015 2.807 2.620 22 1 H 0.925 0.055 2.260 2.351 23 1 H 0.923 0.028 2.609 2.526 24 6 C 3.759 -0.153 23.505 6.912 25 6 C 2.747 0.283 22.198 7.715 26 8 O 0.857 -0.450 22.697 6.387 27 7 N 2.699 -0.182 24.950 7.419 28 6 C 2.902 0.081 26.190 8.391 29 6 C 2.930 -0.050 29.250 8.870 30 6 C 2.915 -0.048 29.204 8.862 31 6 C 2.788 0.162 24.497 8.107 32 9 F 0.786 -0.239 11.647 4.031 33 6 C 2.967 -0.028 28.699 8.787 34 6 C 2.821 0.253 22.756 7.816 35 8 O 0.857 -0.371 21.119 6.161 36 6 C 3.811 -0.096 22.322 6.725 37 6 C 2.977 0.031 27.300 8.571 38 6 C 2.915 -0.072 29.785 8.949 39 6 C 2.881 0.056 26.734 8.476 40 7 N 2.663 -0.157 24.396 7.336 41 6 C 3.324 0.158 22.617 7.561 42 6 C 2.916 -0.084 30.092 8.995 43 6 C 2.928 -0.051 29.265 8.872 44 6 C 3.758 -0.157 23.593 6.925 45 6 C 2.746 0.280 22.255 7.724 46 8 O 0.858 -0.455 22.820 6.405 47 7 N 2.697 -0.149 24.234 7.311 48 6 C 2.900 0.072 26.400 8.425 49 6 C 2.928 -0.052 29.279 8.874 50 6 C 2.915 -0.044 29.098 8.846 51 6 C 2.784 0.162 24.495 8.107 52 9 F 0.787 -0.235 11.604 4.024 53 6 C 2.964 -0.031 28.777 8.799 54 6 C 2.839 0.240 23.000 7.859 55 8 O 0.858 -0.410 21.885 6.272 56 6 C 3.810 -0.089 22.192 6.706 57 6 C 2.992 0.036 27.189 8.553 58 6 C 2.916 -0.071 29.769 8.947 59 6 C 2.878 0.058 26.703 8.471 60 7 N 2.650 -0.175 24.795 7.395 61 6 C 3.330 0.165 22.399 7.511 62 6 C 2.913 -0.084 30.111 8.998 63 6 C 2.933 -0.038 28.946 8.823 64 6 C 3.758 -0.156 23.583 6.924 65 6 C 2.746 0.281 22.245 7.723 66 8 O 0.858 -0.439 22.485 6.358 67 7 N 2.697 -0.151 24.270 7.317 68 6 C 2.900 0.073 26.372 8.420 69 6 C 2.923 -0.043 29.057 8.840 70 6 C 2.916 -0.046 29.146 8.853 71 6 C 2.783 0.161 24.503 8.108 72 9 F 0.786 -0.236 11.612 4.025 73 6 C 2.964 -0.027 28.671 8.783 74 6 C 2.826 0.239 23.018 7.861 75 8 O 0.858 -0.438 22.450 6.353 76 6 C 3.811 -0.083 22.076 6.688 77 6 C 2.978 0.026 27.416 8.589 78 6 C 2.915 -0.082 30.041 8.988 79 6 C 2.889 0.052 26.826 8.492 80 7 N 2.002 -0.252 27.359 7.758 81 6 C 3.065 0.178 24.128 8.055 82 6 C 2.921 -0.088 30.212 9.014 83 6 C 2.939 -0.043 29.067 8.842 84 1 H 0.925 0.074 2.040 2.233 85 1 H 0.925 0.071 2.080 2.255 86 1 H 0.925 0.078 1.996 2.209 87 1 H 0.860 0.234 0.948 1.526 88 1 H 0.926 0.062 2.179 2.308 89 1 H 0.926 0.072 2.059 2.244 90 1 H 0.924 0.089 1.886 2.147 91 1 H 0.924 0.095 1.830 2.115 92 1 H 0.926 0.056 2.251 2.346 93 1 H 0.925 0.060 2.200 2.320 94 1 H 0.926 0.042 2.429 2.437 95 1 H 0.926 0.089 1.886 2.147 96 1 H 0.925 0.081 1.973 2.197 97 1 H 0.925 0.078 2.002 2.213 98 1 H 0.925 0.080 1.982 2.202 99 1 H 0.860 0.196 1.127 1.663 100 1 H 0.926 0.073 2.056 2.242 101 1 H 0.926 0.084 1.938 2.177 102 1 H 0.925 0.080 1.980 2.200 103 1 H 0.925 0.073 2.056 2.243 104 1 H 0.926 0.048 2.348 2.396 105 1 H 0.925 0.050 2.319 2.381 106 1 H 0.926 0.043 2.415 2.430 107 1 H 0.926 0.075 2.029 2.228 108 1 H 0.925 0.081 1.965 2.192 109 1 H 0.925 0.078 2.001 2.212 110 1 H 0.925 0.078 2.003 2.213 111 1 H 0.860 0.189 1.164 1.690 112 1 H 0.926 0.090 1.876 2.142 113 1 H 0.926 0.075 2.031 2.228 114 1 H 0.924 0.076 2.018 2.221 115 1 H 0.924 0.075 2.032 2.229 116 1 H 0.926 0.027 2.631 2.536 117 1 H 0.925 0.027 2.626 2.534 118 1 H 0.926 0.030 2.588 2.516 119 1 H 0.926 0.067 2.115 2.274 120 7 N 1.717 -0.439 32.377 8.416 121 1 H 0.860 0.174 1.249 1.751 Mol. C6AA /au·bohr⁶ : 193859.363038 Mol. C8AA /au·bohr⁸ : 5096507.210200 Mol. α(0) /au : 692.393493 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 3.405 -- 41 C 1.317 8 C 1.003 2 Mo 0.713 2 42 Mo 6.262 -- 120 N 2.214 1 N 0.713 11 N 0.698 3 N 0.595 40 N 0.497 60 N 0.494 80 N 0.205 6 N 0.147 3 7 N 3.295 -- 81 C 1.299 4 C 1.010 2 Mo 0.595 4 6 C 3.990 -- 3 N 1.010 5 C 0.989 20 H 0.959 21 H 0.948 5 6 C 3.984 -- 6 N 1.000 4 C 0.989 23 H 0.963 22 H 0.960 6 7 N 3.274 -- 9 C 1.000 5 C 1.000 7 C 0.998 2 Mo 0.147 7 6 C 3.978 -- 6 N 0.998 8 C 0.988 14 H 0.963 15 H 0.963 8 6 C 3.979 -- 1 N 1.003 7 C 0.988 13 H 0.956 12 H 0.954 9 6 C 3.978 -- 6 N 1.000 10 C 0.971 18 H 0.967 19 H 0.965 10 6 C 3.975 -- 11 N 1.006 9 C 0.971 16 H 0.961 17 H 0.952 11 7 N 3.402 -- 61 C 1.326 10 C 1.006 2 Mo 0.698 12 1 H 0.994 -- 8 C 0.954 13 1 H 0.997 -- 8 C 0.956 14 1 H 0.994 -- 7 C 0.963 15 1 H 0.995 -- 7 C 0.963 16 1 H 0.995 -- 10 C 0.961 17 1 H 0.993 -- 10 C 0.952 18 1 H 0.997 -- 9 C 0.967 19 1 H 0.994 -- 9 C 0.965 20 1 H 0.997 -- 4 C 0.959 21 1 H 0.999 -- 4 C 0.948 22 1 H 0.997 -- 5 C 0.960 23 1 H 0.996 -- 5 C 0.963 24 6 C 3.990 -- 25 C 0.990 86 H 0.982 85 H 0.969 84 H 0.957 25 6 C 3.941 -- 26 O 1.685 27 N 1.204 24 C 0.990 26 8 O 1.997 -- 25 C 1.685 27 N 0.155 27 7 N 3.503 -- 25 C 1.204 28 C 1.109 87 H 0.878 26 O 0.155 28 6 C 3.970 -- 43 C 1.372 29 C 1.344 27 N 1.109 29 6 C 3.987 -- 30 C 1.462 28 C 1.344 88 H 0.961 30 6 C 3.987 -- 29 C 1.462 31 C 1.388 89 H 0.963 31 6 C 3.879 -- 30 C 1.388 33 C 1.354 32 F 0.945 32 9 F 1.068 -- 31 C 0.945 33 6 C 3.987 -- 43 C 1.396 31 C 1.354 34 C 0.995 34 6 C 3.915 -- 35 O 1.844 33 C 0.995 36 C 0.973 35 8 O 2.068 -- 34 C 1.844 36 6 C 3.992 -- 37 C 1.007 34 C 0.973 90 H 0.951 91 H 0.933 37 6 C 3.980 -- 42 C 1.481 38 C 1.340 36 C 1.007 38 6 C 3.977 -- 39 C 1.450 37 C 1.340 92 H 0.966 39 6 C 3.970 -- 38 C 1.450 40 N 1.394 93 H 0.951 42 C 0.100 40 7 N 3.456 -- 39 C 1.394 41 C 1.210 2 Mo 0.497 41 6 C 3.971 -- 1 N 1.317 42 C 1.240 40 N 1.210 42 6 C 3.978 -- 37 C 1.481 41 C 1.240 94 H 0.963 39 C 0.100 43 6 C 3.982 -- 33 C 1.396 28 C 1.372 95 H 0.954 44 6 C 3.989 -- 45 C 0.990 97 H 0.981 96 H 0.967 98 H 0.960 45 6 C 3.939 -- 46 O 1.684 47 N 1.203 44 C 0.990 46 8 O 1.999 -- 45 C 1.684 47 N 0.159 47 7 N 3.503 -- 45 C 1.203 48 C 1.084 99 H 0.929 46 O 0.159 48 6 C 3.965 -- 63 C 1.393 49 C 1.345 47 N 1.084 49 6 C 3.959 -- 50 C 1.451 48 C 1.345 100 H 0.963 50 6 C 3.983 -- 49 C 1.451 51 C 1.399 101 H 0.962 51 6 C 3.864 -- 50 C 1.399 53 C 1.341 52 F 0.947 52 9 F 1.077 -- 51 C 0.947 53 6 C 3.969 -- 63 C 1.372 51 C 1.341 54 C 1.024 54 6 C 3.870 -- 55 O 1.773 53 C 1.024 56 C 0.965 55 8 O 2.001 -- 54 C 1.773 56 6 C 3.989 -- 57 C 0.981 54 C 0.965 103 H 0.963 102 H 0.962 57 6 C 3.974 -- 62 C 1.487 58 C 1.324 56 C 0.981 58 6 C 3.974 -- 59 C 1.461 57 C 1.324 104 H 0.968 59 6 C 3.972 -- 58 C 1.461 60 N 1.386 105 H 0.951 60 7 N 3.432 -- 59 C 1.386 61 C 1.201 2 Mo 0.494 61 6 C 3.967 -- 11 N 1.326 62 C 1.232 60 N 1.201 62 6 C 3.975 -- 57 C 1.487 61 C 1.232 106 H 0.961 63 6 C 3.969 -- 48 C 1.393 53 C 1.372 107 H 0.957 64 6 C 3.989 -- 65 C 0.990 108 H 0.981 109 H 0.965 110 H 0.963 65 6 C 3.939 -- 66 O 1.701 67 N 1.189 64 C 0.990 66 8 O 2.011 -- 65 C 1.701 67 N 0.160 67 7 N 3.497 -- 65 C 1.189 68 C 1.087 111 H 0.932 66 O 0.160 68 6 C 3.968 -- 83 C 1.389 69 C 1.350 67 N 1.087 69 6 C 3.952 -- 70 C 1.438 68 C 1.350 112 H 0.958 70 6 C 3.984 -- 69 C 1.438 71 C 1.413 113 H 0.964 71 6 C 3.858 -- 70 C 1.413 73 C 1.320 72 F 0.949 72 9 F 1.078 -- 71 C 0.949 73 6 C 3.968 -- 83 C 1.367 71 C 1.320 74 C 1.057 74 6 C 3.859 -- 75 O 1.705 73 C 1.057 76 C 0.990 75 8 O 1.980 -- 74 C 1.705 76 6 C 3.993 -- 77 C 1.000 74 C 0.990 115 H 0.951 114 H 0.935 77 6 C 3.982 -- 82 C 1.489 78 C 1.349 76 C 1.000 78 6 C 3.970 -- 79 C 1.435 77 C 1.349 116 H 0.967 79 6 C 3.976 -- 78 C 1.435 80 N 1.431 117 H 0.960 82 C 0.101 80 7 N 3.186 -- 79 C 1.431 81 C 1.250 2 Mo 0.205 81 6 C 3.972 -- 3 N 1.299 80 N 1.250 82 C 1.243 82 6 C 3.972 -- 77 C 1.489 81 C 1.243 118 H 0.959 79 C 0.101 83 6 C 3.962 -- 68 C 1.389 73 C 1.367 119 H 0.960 84 1 H 0.994 -- 24 C 0.957 85 1 H 0.995 -- 24 C 0.969 86 1 H 0.994 -- 24 C 0.982 87 1 H 0.945 -- 27 N 0.878 88 1 H 0.996 -- 29 C 0.961 89 1 H 0.994 -- 30 C 0.963 90 1 H 0.991 -- 36 C 0.951 91 1 H 0.990 -- 36 C 0.933 92 1 H 0.996 -- 38 C 0.966 93 1 H 0.994 -- 39 C 0.951 94 1 H 0.998 -- 42 C 0.963 95 1 H 0.992 -- 43 C 0.954 96 1 H 0.993 -- 44 C 0.967 97 1 H 0.994 -- 44 C 0.981 98 1 H 0.993 -- 44 C 0.960 99 1 H 0.961 -- 47 N 0.929 100 1 H 0.994 -- 49 C 0.963 101 1 H 0.992 -- 50 C 0.962 102 1 H 0.993 -- 56 C 0.962 103 1 H 0.992 -- 56 C 0.963 104 1 H 0.996 -- 58 C 0.968 105 1 H 0.995 -- 59 C 0.951 106 1 H 0.998 -- 62 C 0.961 107 1 H 0.994 -- 63 C 0.957 108 1 H 0.993 -- 64 C 0.981 109 1 H 0.994 -- 64 C 0.965 110 1 H 0.994 -- 64 C 0.963 111 1 H 0.964 -- 67 N 0.932 112 1 H 0.991 -- 69 C 0.958 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.989 -- 76 C 0.935 115 1 H 0.993 -- 76 C 0.951 116 1 H 0.998 -- 78 C 0.967 117 1 H 0.998 -- 79 C 0.960 118 1 H 0.999 -- 82 C 0.959 119 1 H 0.995 -- 83 C 0.960 120 7 N 3.371 -- 2 Mo 2.214 121 H 0.925 121 1 H 0.969 -- 120 N 0.925 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.302 -0.504 0.286 full: 4.152 -1.920 0.775 11.793 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -43.423 -0.152 5.971 63.596 -65.748 37.452 q+dip: -34.876 13.908 -8.816 61.542 -80.568 43.692 full: -36.580 17.910 -10.261 57.724 -82.871 46.841 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1064.9617905 center of mass at/Å : -4.8162456 -0.1297168 5.5789301 moments of inertia/u·Å² : 0.1346430E+05 0.1775117E+05 0.2305894E+05 rotational constants/cm⁻¹ : 0.1252025E-02 0.9496634E-03 0.7310669E-03 * 112 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.1092674 (max) 2 42 Mo 3 7 N 2.1023979 3 7 N 4 6 C 1.4468384 4 6 C 5 6 C 1.5304529 5 6 C 6 7 N 1.4453492 6 7 N 7 6 C 1.4481441 1 7 N 8 6 C 1.4415349 7 6 C 8 6 C 1.5346640 6 7 N 9 6 C 1.4498903 9 6 C 10 6 C 1.5419024 2 42 Mo 11 7 N 2.0981741 10 6 C 11 7 N 1.4376571 8 6 C 12 1 H 1.1005003 8 6 C 13 1 H 1.1004103 7 6 C 14 1 H 1.0913900 7 6 C 15 1 H 1.1033636 10 6 C 16 1 H 1.0956153 10 6 C 17 1 H 1.0964692 9 6 C 18 1 H 1.0926604 9 6 C 19 1 H 1.0981103 4 6 C 20 1 H 1.0992113 4 6 C 21 1 H 1.1052864 5 6 C 22 1 H 1.0901629 5 6 C 23 1 H 1.1042056 25 6 C 26 8 O 1.2163288 25 6 C 27 7 N 1.3625981 27 7 N 28 6 C 1.3878924 28 6 C 29 6 C 1.3974959 29 6 C 30 6 C 1.3791350 30 6 C 31 6 C 1.3830449 31 6 C 33 6 C 1.3899492 34 6 C 35 8 O 1.2082413 37 6 C 38 6 C 1.4002770 38 6 C 39 6 C 1.3802343 39 6 C 40 7 N 1.3245141 1 7 N 41 6 C 1.3290077 40 7 N 41 6 C 1.3554936 37 6 C 42 6 C 1.3794311 41 6 C 42 6 C 1.4127944 28 6 C 43 6 C 1.3926609 33 6 C 43 6 C 1.3904474 45 6 C 46 8 O 1.2155878 45 6 C 47 7 N 1.3644001 47 7 N 48 6 C 1.3968102 48 6 C 49 6 C 1.3980470 49 6 C 50 6 C 1.3807589 50 6 C 51 6 C 1.3826405 51 6 C 53 6 C 1.3949267 54 6 C 55 8 O 1.2178108 57 6 C 58 6 C 1.4024593 58 6 C 59 6 C 1.3780835 59 6 C 60 7 N 1.3268859 11 7 N 61 6 C 1.3264742 60 7 N 61 6 C 1.3605507 57 6 C 62 6 C 1.3774658 61 6 C 62 6 C 1.4151546 48 6 C 63 6 C 1.3874254 53 6 C 63 6 C 1.3976360 65 6 C 66 8 O 1.2134667 65 6 C 67 7 N 1.3684001 67 7 N 68 6 C 1.3967418 68 6 C 69 6 C 1.3958584 69 6 C 70 6 C 1.3832826 70 6 C 71 6 C 1.3806725 71 6 C 73 6 C 1.3977760 74 6 C 75 8 O 1.2280213 77 6 C 78 6 C 1.3964943 78 6 C 79 6 C 1.3819598 79 6 C 80 7 N 1.3200801 3 7 N 81 6 C 1.3405387 80 7 N 81 6 C 1.3494576 77 6 C 82 6 C 1.3766709 81 6 C 82 6 C 1.4171714 68 6 C 83 6 C 1.3883173 73 6 C 83 6 C 1.3972891 24 6 C 84 1 H 1.0875659 24 6 C 85 1 H 1.0872490 24 6 C 86 1 H 1.0861693 27 7 N 87 1 H 1.0197649 29 6 C 88 1 H 1.0794030 30 6 C 89 1 H 1.0784740 36 6 C 90 1 H 1.0921445 36 6 C 91 1 H 1.0922997 38 6 C 92 1 H 1.0773106 39 6 C 93 1 H 1.0815590 42 6 C 94 1 H 1.0794639 43 6 C 95 1 H 1.0763913 44 6 C 96 1 H 1.0873976 44 6 C 97 1 H 1.0856320 44 6 C 98 1 H 1.0886723 47 7 N 99 1 H 1.0135135 49 6 C 100 1 H 1.0791955 50 6 C 101 1 H 1.0783803 56 6 C 102 1 H 1.0853015 56 6 C 103 1 H 1.0899783 58 6 C 104 1 H 1.0772924 59 6 C 105 1 H 1.0827419 62 6 C 106 1 H 1.0794336 63 6 C 107 1 H 1.0772635 64 6 C 108 1 H 1.0861541 64 6 C 109 1 H 1.0877529 64 6 C 110 1 H 1.0880142 67 7 N 111 1 H 1.0128011 (min) 69 6 C 112 1 H 1.0768687 70 6 C 113 1 H 1.0785112 76 6 C 114 1 H 1.0941117 76 6 C 115 1 H 1.0911763 78 6 C 116 1 H 1.0789461 79 6 C 117 1 H 1.0845333 82 6 C 118 1 H 1.0779952 83 6 C 119 1 H 1.0804511 2 42 Mo 120 7 N 1.7438068 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0873604 1.1052864 1.0763913 6 C 6 C 33 1.4043206 1.5419024 1.3766709 1 H 7 N 3 1.0153598 1.0197649 1.0128011 6 C 7 N 21 1.3799647 1.4498903 1.3200801 6 C 8 O 6 1.2165761 1.2280213 1.2082413 7 N 42 Mo 4 2.0134116 2.1092674 1.7438068 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -15.80 -12.56 7.11 10.84 17.73 23.43 eigval : 24.63 26.92 29.25 32.44 36.58 37.20 eigval : 39.32 42.20 45.13 54.95 56.03 59.37 eigval : 64.21 66.91 67.67 70.73 74.75 81.50 eigval : 84.57 86.46 92.41 97.11 105.31 107.46 eigval : 109.09 110.04 116.45 118.55 125.99 127.22 eigval : 131.77 134.21 135.52 149.85 154.61 156.76 eigval : 163.57 167.49 170.81 174.02 179.34 179.87 eigval : 187.36 188.76 200.39 207.23 212.56 217.36 eigval : 222.77 228.41 243.50 245.34 246.31 259.29 eigval : 267.78 272.93 283.66 288.59 303.84 304.72 eigval : 307.56 314.89 320.67 323.11 325.87 334.05 eigval : 338.14 342.99 356.23 360.14 364.86 365.33 eigval : 365.79 376.63 378.31 385.64 395.86 397.42 eigval : 406.32 415.01 429.05 432.23 441.51 442.96 eigval : 474.35 476.60 477.97 480.71 483.63 489.66 eigval : 492.36 497.11 498.72 511.37 513.54 523.72 eigval : 533.77 535.12 546.61 550.46 551.37 554.24 eigval : 563.04 569.95 570.42 580.72 582.12 584.70 eigval : 589.05 591.49 609.66 610.09 612.65 615.21 eigval : 627.00 637.00 638.93 639.29 649.87 650.83 eigval : 659.36 661.95 675.56 679.82 682.61 683.74 eigval : 696.30 699.19 707.55 712.65 736.51 760.93 eigval : 761.52 767.15 774.38 776.40 777.08 785.00 eigval : 785.52 791.42 797.86 813.30 814.47 821.47 eigval : 824.07 827.93 829.62 833.63 845.05 869.18 eigval : 869.67 874.37 877.25 885.32 894.01 900.22 eigval : 900.94 903.63 905.02 906.96 911.16 911.73 eigval : 912.77 918.87 920.47 926.41 934.15 946.40 eigval : 964.99 971.27 973.34 973.89 974.94 984.90 eigval : 988.63 992.39 993.49 999.20 1000.07 1000.85 eigval : 1003.00 1006.48 1007.72 1011.61 1026.21 1033.15 eigval : 1035.30 1042.23 1043.92 1058.90 1072.54 1073.25 eigval : 1091.08 1093.55 1100.81 1110.77 1113.56 1116.92 eigval : 1119.83 1129.55 1135.23 1143.97 1155.00 1155.40 eigval : 1160.49 1162.26 1170.27 1172.46 1175.95 1183.88 eigval : 1186.33 1188.16 1188.66 1191.41 1198.96 1200.94 eigval : 1201.14 1212.76 1213.84 1219.00 1222.99 1226.02 eigval : 1230.93 1232.60 1233.87 1237.03 1242.40 1244.04 eigval : 1252.37 1258.30 1259.95 1265.28 1274.86 1277.44 eigval : 1278.26 1291.61 1299.88 1301.38 1303.80 1304.84 eigval : 1325.18 1329.61 1333.89 1334.68 1335.95 1338.07 eigval : 1338.76 1341.23 1348.25 1352.61 1355.44 1358.45 eigval : 1365.86 1367.00 1369.91 1377.24 1397.46 1412.35 eigval : 1416.17 1427.38 1430.62 1437.63 1438.77 1441.58 eigval : 1442.86 1445.08 1446.06 1447.95 1449.31 1450.61 eigval : 1452.29 1452.53 1455.78 1458.02 1460.79 1462.68 eigval : 1464.07 1465.40 1467.35 1472.20 1486.18 1491.28 eigval : 1494.07 1496.55 1522.81 1532.57 1537.65 1538.84 eigval : 1554.99 1556.87 1565.42 1570.25 1583.34 1586.94 eigval : 1590.14 1593.95 1604.42 1642.04 1707.67 1709.19 eigval : 1714.43 1725.71 2791.40 2812.14 2823.83 2843.28 eigval : 2873.45 2886.35 2887.98 2906.36 2923.56 2952.42 eigval : 2967.00 2972.10 2982.49 2983.34 2994.00 3003.69 eigval : 3008.17 3021.65 3022.66 3027.16 3030.74 3031.83 eigval : 3032.53 3036.97 3051.69 3058.29 3063.26 3063.49 eigval : 3067.90 3070.21 3083.79 3084.52 3086.61 3088.54 eigval : 3093.84 3095.41 3109.60 3109.77 3112.34 3113.53 eigval : 3113.93 3120.09 3130.27 3131.11 3135.62 3249.44 eigval : 3359.33 3389.20 3398.07 reduced masses (amu) 1: 20.89 2: 14.46 3: 15.61 4: 19.01 5: 15.94 6: 24.09 7: 12.69 8: 14.57 9: 13.90 10: 16.18 11: 14.88 12: 19.30 13: 13.06 14: 15.78 15: 13.59 16: 12.92 17: 13.14 18: 13.86 19: 13.88 20: 12.52 21: 10.07 22: 13.48 23: 12.18 24: 15.12 25: 13.84 26: 13.65 27: 15.64 28: 15.67 29: 13.03 30: 12.42 31: 12.99 32: 11.90 33: 15.91 34: 13.90 35: 15.19 36: 2.88 37: 13.50 38: 12.13 39: 27.10 40: 13.22 41: 11.97 42: 14.58 43: 13.81 44: 3.64 45: 12.01 46: 14.32 47: 17.64 48: 13.15 49: 14.91 50: 13.95 51: 14.14 52: 16.82 53: 14.22 54: 16.50 55: 18.37 56: 18.57 57: 18.35 58: 17.80 59: 17.82 60: 12.83 61: 11.52 62: 26.10 63: 16.25 64: 14.43 65: 19.32 66: 14.37 67: 15.71 68: 15.69 69: 14.71 70: 16.58 71: 12.26 72: 12.66 73: 12.06 74: 13.63 75: 12.60 76: 12.31 77: 13.14 78: 13.66 79: 13.12 80: 13.46 81: 9.68 82: 12.11 83: 11.69 84: 12.26 85: 11.72 86: 12.25 87: 11.37 88: 9.73 89: 10.59 90: 8.37 91: 10.98 92: 12.94 93: 9.78 94: 9.90 95: 10.24 96: 11.72 97: 10.47 98: 10.97 99: 11.74 100: 11.56 101: 11.50 102: 10.50 103: 11.23 104: 10.89 105: 10.77 106: 10.90 107: 11.60 108: 11.58 109: 11.19 110: 10.99 111: 11.32 112: 9.17 113: 9.24 114: 11.71 115: 9.86 116: 11.41 117: 11.85 118: 10.90 119: 11.06 120: 11.20 121: 11.24 122: 10.69 123: 3.52 124: 3.43 125: 10.93 126: 11.46 127: 11.53 128: 11.10 129: 11.90 130: 11.88 131: 11.40 132: 11.38 133: 10.91 134: 6.52 135: 7.51 136: 11.65 137: 11.32 138: 10.63 139: 11.20 140: 11.44 141: 11.81 142: 10.65 143: 10.48 144: 8.42 145: 2.55 146: 12.70 147: 9.70 148: 12.41 149: 12.15 150: 5.22 151: 7.44 152: 6.14 153: 8.82 154: 7.75 155: 9.23 156: 4.50 157: 3.75 158: 4.75 159: 4.38 160: 4.18 161: 3.98 162: 6.18 163: 3.40 164: 3.13 165: 3.67 166: 6.69 167: 4.75 168: 6.54 169: 9.95 170: 3.55 171: 4.07 172: 3.69 173: 3.78 174: 6.20 175: 5.52 176: 8.97 177: 10.19 178: 24.43 179: 11.05 180: 7.52 181: 8.46 182: 10.64 183: 9.88 184: 11.15 185: 10.72 186: 10.76 187: 10.96 188: 9.95 189: 11.56 190: 5.54 191: 5.53 192: 6.08 193: 6.42 194: 7.23 195: 6.93 196: 7.83 197: 9.39 198: 7.67 199: 7.86 200: 8.43 201: 8.82 202: 7.18 203: 8.26 204: 7.38 205: 3.38 206: 6.01 207: 9.48 208: 2.77 209: 8.40 210: 7.71 211: 8.24 212: 7.09 213: 3.91 214: 5.28 215: 4.55 216: 5.43 217: 4.64 218: 6.47 219: 5.70 220: 7.66 221: 6.62 222: 6.20 223: 6.78 224: 5.50 225: 5.78 226: 5.45 227: 6.17 228: 4.35 229: 6.19 230: 7.05 231: 6.01 232: 3.37 233: 5.72 234: 3.86 235: 4.24 236: 3.91 237: 5.07 238: 5.13 239: 3.98 240: 4.71 241: 5.87 242: 8.17 243: 7.01 244: 5.41 245: 7.39 246: 9.30 247: 6.11 248: 7.71 249: 8.52 250: 9.76 251: 9.28 252: 7.24 253: 4.51 254: 4.57 255: 11.57 256: 11.93 257: 11.67 258: 10.54 259: 9.77 260: 9.70 261: 4.41 262: 4.35 263: 10.18 264: 4.69 265: 3.36 266: 3.30 267: 3.35 268: 11.08 269: 10.85 270: 2.18 271: 8.56 272: 7.11 273: 3.85 274: 7.17 275: 9.47 276: 8.31 277: 4.19 278: 1.99 279: 2.19 280: 2.43 281: 3.16 282: 9.60 283: 7.69 284: 3.85 285: 3.78 286: 2.09 287: 2.41 288: 6.52 289: 4.33 290: 4.13 291: 8.91 292: 10.03 293: 3.40 294: 5.15 295: 7.99 296: 11.28 297: 11.62 298: 11.39 299: 11.98 300: 12.08 301: 11.64 302: 11.65 303: 11.64 304: 11.66 305: 11.74 306: 11.75 307: 11.61 308: 11.79 309: 12.53 310: 13.19 311: 13.17 312: 13.18 313: 13.21 314: 13.47 315: 1.77 316: 1.71 317: 1.72 318: 1.97 319: 1.44 320: 1.74 321: 1.61 322: 1.89 323: 1.53 324: 1.80 325: 1.72 326: 1.93 327: 1.72 328: 1.55 329: 1.67 330: 1.71 331: 1.71 332: 1.79 333: 1.79 334: 1.96 335: 1.48 336: 1.91 337: 1.63 338: 1.45 339: 1.80 340: 1.78 341: 1.80 342: 1.81 343: 1.74 344: 1.75 345: 1.84 346: 1.82 347: 1.82 348: 1.82 349: 1.81 350: 1.80 351: 1.83 352: 1.88 353: 1.85 354: 1.85 355: 1.87 356: 1.81 357: 1.83 358: 1.86 359: 1.84 360: 1.87 361: 1.95 362: 1.83 363: 1.83 IR intensities (km·mol⁻¹) 1: 14.31 2: 0.93 3: 11.18 4: 2.42 5: 0.34 6: 7.26 7: 20.02 8: 85.77 9: 17.10 10: 15.01 11: 1.55 12:113.30 13: 38.03 14: 8.39 15: 24.44 16: 28.11 17: 25.80 18: 25.13 19: 66.41 20: 37.61 21: 12.48 22: 2.03 23: 8.91 24: 23.72 25: 32.27 26: 10.48 27: 2.83 28: 9.47 29: 13.94 30: 53.34 31: 46.32 32: 34.99 33: 28.28 34: 32.93 35: 65.08 36: 13.14 37: 25.17 38: 11.11 39: 20.80 40: 3.74 41: 29.27 42: 32.01 43: 13.51 44:164.74 45: 41.30 46: 50.07 47: 7.24 48: 3.39 49: 42.70 50: 34.07 51: 65.36 52: 31.45 53: 2.90 54: 7.31 55: 17.22 56: 24.03 57: 51.30 58: 50.21 59: 31.09 60: 14.52 61: 40.98 62: 18.70 63: 4.03 64: 25.14 65: 22.77 66: 19.47 67: 17.77 68: 13.99 69: 32.16 70: 15.67 71: 48.12 72: 64.52 73: 21.73 74: 0.35 75: 8.79 76: 9.28 77: 98.42 78: 40.66 79: 19.33 80:105.91 81: 19.45 82: 12.30 83:142.30 84: 7.26 85:184.76 86: 16.89 87: 4.18 88: 3.21 89: 8.99 90: 55.91 91: 19.25 92: 90.86 93: 8.44 94: 79.91 95: 6.19 96: 9.09 97: 3.74 98: 3.72 99: 51.55 100: 27.73 101: 54.73 102: 35.33 103: 43.58 104: 17.71 105: 38.15 106: 62.21 107: 15.80 108: 48.94 109: 37.56 110: 9.42 111: 14.46 112:157.44 113: 18.40 114: 3.70 115: 27.88 116: 22.55 117: 14.41 118: 95.77 119: 28.25 120: 3.37 121: 15.57 122: 5.37 123:407.66 124: 51.79 125: 13.87 126: 4.16 127: 70.63 128: 31.34 129: 40.42 130: 11.22 131:115.32 132: 20.98 133: 4.61 134:401.78 135: 72.04 136:137.07 137: 64.46 138: 59.77 139: 16.08 140: 51.44 141: 2.08 142: 27.52 143: 18.70 144:192.25 145:413.70 146:147.32 147: 21.47 148:160.17 149:255.67 150: 16.30 151: 72.06 152: 11.54 153: 47.14 154:226.56 155: 27.48 156: 10.22 157: 39.41 158: 38.53 159:102.90 160: 24.05 161: 52.49 162: 7.90 163: 20.17 164: 30.91 165: 21.00 166: 21.09 167: 35.53 168: 65.67 169: 78.49 170:147.15 171: 23.24 172: 7.61 173:124.37 174: 20.42 175: 20.24 176: 67.01 177: 18.59 178:150.45 179: 56.99 180: 79.30 181: 26.69 182: 42.83 183: 13.27 184:111.42 185: 45.61 186: 34.15 187:145.94 188:136.45 189: 29.85 190: 59.20 191: 60.71 192: 26.31 193: 32.56 194: 19.54 195: 88.86 196: 88.73 197: 14.38 198: 34.58 199: 58.52 200: 61.42 201: 88.28 202: 15.08 203: 36.31 204:158.11 205: 97.00 206:228.26 207:394.49 208: 53.53 209:261.04 210:445.60 211:168.68 212:168.01 213:206.72 214: 3.17 215: 10.79 216: 11.48 217: 58.62 218: 43.46 219:519.30 220:345.00 221:131.00 222:471.80 223:380.04 224:148.01 225:248.24 226:264.76 227:587.90 228: 15.18 229: 54.37 230:134.94 231:238.55 232: 48.14 233:252.88 234: 72.98 235:108.74 236:258.60 237: 39.80 238:123.15 239: 31.98 240: 16.36 241: 21.37 242: 31.41 243:170.95 244: 20.64 245: 43.32 246: 91.30 247:192.06 248:152.91 249: 72.32 250: 36.77 251: 58.48 252: 52.67 253: 4.79 254: 60.63 255: 2.22 256:300.55 257: 15.03 258: 40.51 259:187.97 260: 16.90 261: 47.24 262:258.34 263:943.76 264: 12.59 265:122.17 266:502.60 267: 31.78 268:522.79 269:398.85 270:219.90 271:565.15 272:290.54 273:134.01 274:200.30 275: 48.10 276:152.56 277:346.77 278: 39.17 279:172.35 280: 36.70 281: 2.44 282:109.26 283: 98.25 284:158.75 285:570.53 286: 41.44 287: 87.24 288:270.04 289: 21.81 290:285.55 291:295.00 292:527.70 293: 96.40 294:115.27 295:103.23 296:713.69 297:****** 298: 83.90 299:110.78 300: 49.07 301:101.17 302: 43.18 303:****** 304: 46.19 305:855.86 306:164.71 307:118.95 308:589.32 309:****** 310:889.95 311:830.04 312: 99.73 313:****** 314:874.70 315:280.91 316:332.90 317:847.09 318: 47.38 319:341.40 320:121.83 321: 44.26 322:219.25 323:****** 324: 32.88 325:230.78 326: 6.62 327:159.68 328: 50.72 329: 31.12 330: 65.44 331: 81.04 332: 41.35 333: 99.06 334: 5.99 335: 23.46 336: 15.66 337:188.58 338: 28.32 339: 59.86 340: 0.55 341: 75.83 342: 87.41 343:137.61 344: 71.61 345:333.82 346: 89.66 347:301.85 348:231.79 349: 55.66 350: 75.28 351: 11.05 352:160.63 353: 34.31 354:147.15 355: 4.67 356: 56.54 357: 49.74 358: 10.65 359: 6.40 360:698.35 361: 8.09 362:103.71 363: 86.51 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 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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: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 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 15.798289187269548 inverting freq 2 12.559401159984294 ................................................... : SETUP : :.................................................: : # frequencies 357 : : # 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 15.80 -2.11762 ( 0.99%) -1.39784 ( 99.01%) -1.40494 2 12.56 -2.25351 ( 0.40%) -1.46580 ( 99.60%) -1.46893 3 7.11 -2.59026 ( 0.04%) -1.63419 ( 99.96%) -1.63458 4 10.84 -2.34078 ( 0.22%) -1.50945 ( 99.78%) -1.51128 5 17.73 -2.04935 ( 1.56%) -1.36369 ( 98.44%) -1.37436 6 23.43 -1.88438 ( 4.60%) -1.28114 ( 95.40%) -1.30887 7 24.63 -1.85475 ( 5.56%) -1.26631 ( 94.44%) -1.29903 8 26.92 -1.80204 ( 7.76%) -1.23992 ( 92.24%) -1.28351 9 29.25 -1.75310 ( 10.48%) -1.21541 ( 89.52%) -1.27175 10 32.44 -1.69181 ( 15.05%) -1.18471 ( 84.95%) -1.26104 11 36.58 -1.62078 ( 22.27%) -1.14912 ( 77.73%) -1.25416 12 37.20 -1.61090 ( 23.45%) -1.14416 ( 76.55%) -1.25361 13 39.32 -1.57808 ( 27.67%) -1.12771 ( 72.33%) -1.25233 14 42.20 -1.53637 ( 33.66%) -1.10678 ( 66.34%) -1.25139 15 45.13 -1.49678 ( 39.89%) -1.08692 ( 60.11%) -1.25041 16 54.95 -1.38071 ( 59.32%) -1.02860 ( 40.68%) -1.23748 17 56.03 -1.36917 ( 61.20%) -1.02280 ( 38.80%) -1.23478 18 59.37 -1.33517 ( 66.52%) -1.00568 ( 33.48%) -1.22487 19 64.21 -1.28903 ( 73.12%) -0.98244 ( 26.88%) -1.20661 20 66.91 -1.26487 ( 76.22%) -0.97027 ( 23.78%) -1.19483 21 67.67 -1.25824 ( 77.03%) -0.96692 ( 22.97%) -1.19133 22 70.73 -1.23220 ( 80.02%) -0.95378 ( 19.98%) -1.17658 23 74.75 -1.19984 ( 83.32%) -0.93743 ( 16.68%) -1.15607 24 81.50 -1.14921 ( 87.59%) -0.91182 ( 12.41%) -1.11975 25 84.57 -1.12758 ( 89.11%) -0.90086 ( 10.89%) -1.10289 26 86.46 -1.11470 ( 89.94%) -0.89432 ( 10.06%) -1.09253 27 92.41 -1.07587 ( 92.10%) -0.87461 ( 7.90%) -1.05998 28 97.11 -1.04693 ( 93.43%) -0.85989 ( 6.57%) -1.03465 29 105.31 -0.99986 ( 95.16%) -0.83588 ( 4.84%) -0.99193 30 107.46 -0.98816 ( 95.52%) -0.82990 ( 4.48%) -0.98108 31 109.09 -0.97943 ( 95.77%) -0.82543 ( 4.23%) -0.97292 32 110.04 -0.97442 ( 95.91%) -0.82287 ( 4.09%) -0.96823 33 116.45 -0.94170 ( 96.71%) -0.80610 ( 3.29%) -0.93724 34 118.55 -0.93140 ( 96.93%) -0.80081 ( 3.07%) -0.92739 35 125.99 -0.89636 ( 97.58%) -0.78278 ( 2.42%) -0.89361 36 127.22 -0.89075 ( 97.67%) -0.77988 ( 2.33%) -0.88817 37 131.77 -0.87060 ( 97.97%) -0.76947 ( 2.03%) -0.86854 38 134.21 -0.86010 ( 98.11%) -0.76404 ( 1.89%) -0.85828 39 135.52 -0.85456 ( 98.18%) -0.76117 ( 1.82%) -0.85287 40 149.85 -0.79729 ( 98.78%) -0.73139 ( 1.22%) -0.79649 41 154.61 -0.77958 ( 98.92%) -0.72213 ( 1.08%) -0.77896 42 156.76 -0.77178 ( 98.98%) -0.71804 ( 1.02%) -0.77123 43 163.57 -0.74780 ( 99.13%) -0.70545 ( 0.87%) -0.74744 44 167.49 -0.73447 ( 99.21%) -0.69842 ( 0.79%) -0.73418 45 170.81 -0.72347 ( 99.27%) -0.69260 ( 0.73%) -0.72324 46 174.02 -0.71307 ( 99.32%) -0.68710 ( 0.68%) -0.71290 47 179.34 -0.69625 ( 99.40%) -0.67816 ( 0.60%) -0.69614 48 179.87 -0.69463 ( 99.41%) -0.67730 ( 0.59%) -0.69453 49 187.36 -0.67197 ( 99.50%) -0.66521 ( 0.50%) -0.67193 50 188.76 -0.66785 ( 99.51%) -0.66301 ( 0.49%) -0.66783 51 200.39 -0.63491 ( 99.61%) -0.64529 ( 0.39%) -0.63495 52 207.23 -0.61654 ( 99.66%) -0.63534 ( 0.34%) -0.61661 53 212.56 -0.60272 ( 99.69%) -0.62782 ( 0.31%) -0.60280 54 217.36 -0.59063 ( 99.72%) -0.62121 ( 0.28%) -0.59071 55 222.77 -0.57735 ( 99.75%) -0.61392 ( 0.25%) -0.57744 56 228.41 -0.56391 ( 99.77%) -0.60652 ( 0.23%) -0.56401 57 243.50 -0.52987 ( 99.82%) -0.58757 ( 0.18%) -0.52997 58 245.34 -0.52589 ( 99.83%) -0.58534 ( 0.17%) -0.52599 59 246.31 -0.52380 ( 99.83%) -0.58417 ( 0.17%) -0.52390 60 259.29 -0.49688 ( 99.86%) -0.56896 ( 0.14%) -0.49698 61 267.78 -0.48017 ( 99.88%) -0.55941 ( 0.12%) -0.48027 62 272.93 -0.47035 ( 99.89%) -0.55377 ( 0.11%) -0.47045 63 283.66 -0.45066 ( 99.90%) -0.54235 ( 0.10%) -0.45075 64 288.59 -0.44193 ( 99.91%) -0.53725 ( 0.09%) -0.44201 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.254E+35 41631.972 241.184 267.017 ROT 0.179E+09 888.752 2.981 40.748 INT 0.456E+43 42520.725 244.164 307.765 TR 0.336E+29 1481.254 4.968 46.748 TOT 44001.9787 249.1326 354.5132 1483.2831 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.701216E-01 0.979044E+00 0.168441E+00 0.810603E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -206.540162819565 Eh :: ::.................................................:: :: total energy -207.350765677391 Eh :: :: zero point energy 0.908921888881 Eh :: :: G(RRHO) w/o ZPVE -0.098319031054 Eh :: :: G(RRHO) contrib. 0.810602857826 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -207.350765677391 Eh | | TOTAL ENTHALPY -206.371722172075 Eh | | TOTAL FREE ENERGY -206.540162819565 Eh | | GRADIENT NORM 0.000316938268 Eh/α | | HOMO-LUMO GAP 0.083206197585 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:40.717 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 29.576 sec * cpu-time: 0 d, 0 h, 16 min, 49.562 sec * ratio c/w: 11.270 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.595 sec * cpu-time: 0 d, 0 h, 0 min, 6.857 sec * ratio c/w: 11.529 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 31.714 sec * cpu-time: 0 d, 0 h, 5 min, 46.231 sec * ratio c/w: 10.917 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 56.384 sec * cpu-time: 0 d, 0 h, 10 min, 51.827 sec * ratio c/w: 11.560 speedup