----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.388 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 140 : : # electrons 275 : : 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 -155.4360704 -0.155436E+03 0.720E+00 1.50 0.0 T 2 -153.1762597 0.225981E+01 0.889E+00 0.12 1.0 T 3 -156.4769056 -0.330065E+01 0.297E+00 0.89 1.0 T 4 -155.3577806 0.111913E+01 0.392E+00 0.14 1.0 T 5 -156.9285866 -0.157081E+01 0.204E+00 1.22 1.0 T 6 -156.9631838 -0.345972E-01 0.335E+00 0.91 1.0 T 7 -157.0234472 -0.602633E-01 0.979E-01 0.76 1.0 T 8 -157.0310561 -0.760895E-02 0.739E-01 0.74 1.0 T 9 -157.0335483 -0.249219E-02 0.575E-01 0.70 1.0 T 10 -157.0348933 -0.134503E-02 0.320E-01 0.64 1.0 T 11 -157.0358683 -0.974958E-03 0.322E-01 0.57 1.0 T 12 -157.0366565 -0.788200E-03 0.814E-02 0.56 1.0 T 13 -157.0369606 -0.304076E-03 0.450E-02 0.52 1.0 T 14 -157.0369258 0.347135E-04 0.330E-02 0.52 1.0 T 15 -157.0369779 -0.520853E-04 0.195E-02 0.51 1.0 T 16 -157.0369924 -0.144854E-04 0.100E-02 0.50 1.1 T 17 -157.0369955 -0.309039E-05 0.364E-03 0.49 3.0 T 18 -157.0369955 -0.661123E-08 0.475E-03 0.49 2.3 T 19 -157.0369957 -0.150937E-06 0.245E-03 0.49 4.4 T 20 -157.0369957 -0.482681E-07 0.669E-04 0.49 16.1 T 21 -157.0369957 -0.507768E-08 0.280E-04 0.49 38.5 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8511381 -23.1606 ... ... ... ... 132 2.0000 -0.4121812 -11.2160 133 2.0000 -0.4059944 -11.0477 134 2.0000 -0.4049928 -11.0204 135 2.0000 -0.3971247 -10.8063 136 2.0000 -0.3927646 -10.6877 137 1.7909 -0.3299427 -8.9782 138 1.2090 -0.3274151 -8.9094 (HOMO) 139 0.0001 -0.3093368 -8.4175 (LUMO) 140 -0.3022439 -8.2245 141 -0.3005156 -8.1774 142 -0.2989143 -8.1339 143 -0.2866530 -7.8002 ... ... ... 250 1.1893464 32.3638 ------------------------------------------------------------- HL-Gap 0.0180784 Eh 0.4919 eV Fermi-level -0.3235115 Eh -8.8032 eV SCC (total) 0 d, 0 h, 0 min, 0.195 sec SCC setup ... 0 min, 0.002 sec ( 1.026%) Dispersion ... 0 min, 0.001 sec ( 0.755%) classical contributions ... 0 min, 0.000 sec ( 0.102%) integral evaluation ... 0 min, 0.013 sec ( 6.428%) iterations ... 0 min, 0.155 sec ( 79.424%) molecular gradient ... 0 min, 0.023 sec ( 11.979%) printout ... 0 min, 0.001 sec ( 0.271%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.246581330355 Eh :: :: total w/o Gsasa/hb -155.206983407307 Eh :: :: gradient norm 0.094966734702 Eh/a0 :: :: HOMO-LUMO gap 0.491936963827 eV :: ::.................................................:: :: SCC energy -157.036995712043 Eh :: :: -> isotropic ES 0.336106794571 Eh :: :: -> anisotropic ES -0.010863634532 Eh :: :: -> anisotropic XC 0.052731943287 Eh :: :: -> dispersion -0.128552956856 Eh :: :: -> Gsolv -0.092642868986 Eh :: :: -> Gelec -0.053044945938 Eh :: :: -> Gsasa -0.044121802919 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.785255624685 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9691340600942674E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010091 0.010134 0.010137 0.010295 0.010378 0.010673 0.010807 0.010876 0.010934 0.011133 0.011238 Highest eigenvalues 2.099175 2.100515 2.103466 2.220061 2.227423 2.227569 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -157.0369957 -0.157037E+03 0.728E-05 0.49 0.0 T 2 -157.0369957 0.418368E-10 0.141E-04 0.49 76.5 T 3 -157.0369957 -0.160327E-09 0.781E-05 0.49 138.0 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.023 sec * total energy : -155.2465813 Eh change -0.1363276E-08 Eh gradient norm : 0.0949654 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3753721 α lambda -0.1754143E-01 maximum displ.: 0.1212620 α in ANC's #53, #62, #48, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -157.1315734 -0.157132E+03 0.932E-01 0.56 0.0 T 2 -157.0901658 0.414075E-01 0.325E+00 0.54 1.0 T 3 -157.1331270 -0.429611E-01 0.762E-01 0.59 1.0 T 4 -157.1352563 -0.212934E-02 0.367E-01 0.60 1.0 T 5 -157.1355097 -0.253414E-03 0.286E-01 0.60 1.0 T 6 -157.1354725 0.372375E-04 0.285E-01 0.60 1.0 T 7 -157.1358638 -0.391269E-03 0.538E-02 0.60 1.0 T 8 -157.1358652 -0.141160E-05 0.571E-02 0.60 1.0 T 9 -157.1358826 -0.173931E-04 0.830E-03 0.60 1.3 T 10 -157.1358830 -0.432862E-06 0.502E-03 0.60 2.1 T 11 -157.1358831 -0.103159E-06 0.127E-03 0.60 8.5 T 12 -157.1358831 -0.302534E-07 0.124E-03 0.60 8.7 T 13 -157.1358831 -0.103644E-07 0.539E-04 0.60 20.0 T 14 -157.1358831 0.176405E-08 0.889E-04 0.60 12.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.024 sec * total energy : -155.2588569 Eh change -0.1227557E-01 Eh gradient norm : 0.0384745 Eh/α predicted -0.1001635E-01 ( -18.40%) displ. norm : 0.4210362 α lambda -0.7069771E-02 maximum displ.: 0.1209609 α in ANC's #53, #48, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -157.1866543 -0.157187E+03 0.100E+00 0.62 0.0 T 2 -157.1359048 0.507495E-01 0.361E+00 0.59 1.0 T 3 -157.1885166 -0.526118E-01 0.769E-01 0.65 1.0 T 4 -157.1908394 -0.232278E-02 0.350E-01 0.67 1.0 T 5 -157.1911937 -0.354279E-03 0.214E-01 0.66 1.0 T 6 -157.1910973 0.963868E-04 0.252E-01 0.66 1.0 T 7 -157.1913553 -0.258019E-03 0.991E-02 0.66 1.0 T 8 -157.1913938 -0.384827E-04 0.534E-02 0.66 1.0 T 9 -157.1914075 -0.137248E-04 0.127E-02 0.66 1.0 T 10 -157.1914084 -0.946251E-06 0.501E-03 0.66 2.2 T 11 -157.1914085 -0.602944E-07 0.373E-03 0.66 2.9 T 12 -157.1914086 -0.629983E-07 0.907E-04 0.66 11.9 T 13 -157.1914086 -0.619858E-08 0.580E-04 0.66 18.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.023 sec * total energy : -155.2633814 Eh change -0.4524515E-02 Eh gradient norm : 0.0143154 Eh/α predicted -0.4167068E-02 ( -7.90%) displ. norm : 0.3820110 α lambda -0.2416518E-02 maximum displ.: 0.1207348 α in ANC's #17, #8, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -157.1934379 -0.157193E+03 0.984E-01 0.63 0.0 T 2 -157.1406791 0.527587E-01 0.360E+00 0.60 1.0 T 3 -157.1958040 -0.551248E-01 0.696E-01 0.67 1.0 T 4 -157.1977459 -0.194194E-02 0.287E-01 0.68 1.0 T 5 -157.1977120 0.338779E-04 0.270E-01 0.67 1.0 T 6 -157.1981306 -0.418594E-03 0.663E-02 0.68 1.0 T 7 -157.1981442 -0.136121E-04 0.731E-02 0.67 1.0 T 8 -157.1981673 -0.230640E-04 0.316E-02 0.68 1.0 T 9 -157.1981720 -0.473399E-05 0.579E-03 0.68 1.9 T 10 -157.1981719 0.823348E-07 0.863E-03 0.68 1.2 T 11 -157.1981723 -0.350737E-06 0.169E-03 0.68 6.4 T 12 -157.1981723 -0.222202E-07 0.412E-04 0.68 26.2 T 13 -157.1981723 0.222599E-09 0.490E-04 0.68 22.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.024 sec * total energy : -155.2651848 Eh change -0.1803420E-02 Eh gradient norm : 0.0137623 Eh/α predicted -0.1384589E-02 ( -23.22%) displ. norm : 0.4938480 α lambda -0.2030446E-02 maximum displ.: 0.1879657 α in ANC's #17, #8, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -157.1889395 -0.157189E+03 0.101E+00 0.62 0.0 T 2 -157.1244205 0.645191E-01 0.393E+00 0.59 1.0 T 3 -157.1921311 -0.677106E-01 0.595E-01 0.66 1.0 T 4 -157.1936858 -0.155469E-02 0.145E-01 0.67 1.0 T 5 -157.1936532 0.326307E-04 0.133E-01 0.65 1.0 T 6 -157.1937520 -0.988553E-04 0.917E-02 0.67 1.0 T 7 -157.1937662 -0.141318E-04 0.585E-02 0.66 1.0 T 8 -157.1937925 -0.263352E-04 0.197E-02 0.66 1.0 T 9 -157.1937942 -0.167183E-05 0.688E-03 0.66 1.6 T 10 -157.1937942 -0.358591E-07 0.786E-03 0.66 1.4 T 11 -157.1937945 -0.304626E-06 0.303E-03 0.66 3.6 T 12 -157.1937946 -0.542461E-07 0.615E-04 0.66 17.5 T 13 -157.1937946 -0.255386E-08 0.207E-04 0.66 52.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.023 sec * total energy : -155.2666439 Eh change -0.1459084E-02 Eh gradient norm : 0.0156101 Eh/α predicted -0.1262837E-02 ( -13.45%) displ. norm : 0.4395944 α lambda -0.1268236E-02 maximum displ.: 0.2075482 α in ANC's #8, #17, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -157.1857415 -0.157186E+03 0.630E-01 0.62 0.0 T 2 -157.1442339 0.415076E-01 0.304E+00 0.61 1.0 T 3 -157.1871239 -0.428900E-01 0.358E-01 0.64 1.0 T 4 -157.1876000 -0.476034E-03 0.839E-02 0.64 1.0 T 5 -157.1875964 0.352495E-05 0.800E-02 0.64 1.0 T 6 -157.1876216 -0.251412E-04 0.344E-02 0.64 1.0 T 7 -157.1876267 -0.511968E-05 0.117E-02 0.64 1.0 T 8 -157.1876279 -0.120103E-05 0.463E-03 0.64 2.3 T 9 -157.1876280 -0.115916E-06 0.197E-03 0.64 5.5 T 10 -157.1876281 -0.417782E-07 0.153E-03 0.64 7.1 T 11 -157.1876281 -0.179859E-07 0.481E-04 0.64 22.4 T 12 -157.1876281 -0.798403E-08 0.215E-04 0.64 50.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.023 sec * total energy : -155.2675994 Eh change -0.9554826E-03 Eh gradient norm : 0.0151806 Eh/α predicted -0.7566574E-03 ( -20.81%) displ. norm : 0.4315661 α lambda -0.1114947E-02 maximum displ.: 0.2321583 α in ANC's #8, #17, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -157.1854385 -0.157185E+03 0.375E-01 0.62 0.0 T 2 -157.1684473 0.169913E-01 0.192E+00 0.63 1.0 T 3 -157.1859708 -0.175235E-01 0.186E-01 0.62 1.0 T 4 -157.1860535 -0.827124E-04 0.991E-02 0.62 1.0 T 5 -157.1860447 0.881103E-05 0.896E-02 0.63 1.0 T 6 -157.1860923 -0.476544E-04 0.299E-02 0.63 1.0 T 7 -157.1860949 -0.258250E-05 0.226E-02 0.63 1.0 T 8 -157.1860983 -0.343172E-05 0.626E-03 0.63 1.7 T 9 -157.1860986 -0.245080E-06 0.329E-03 0.63 3.3 T 10 -157.1860986 -0.575153E-07 0.161E-03 0.63 6.7 T 11 -157.1860987 -0.902298E-08 0.129E-03 0.63 8.3 T 12 -157.1860987 -0.115053E-07 0.446E-04 0.63 24.2 T 13 -157.1860987 -0.116304E-08 0.123E-04 0.63 87.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.023 sec * total energy : -155.2684425 Eh change -0.8430554E-03 Eh gradient norm : 0.0101936 Eh/α predicted -0.6613037E-03 ( -21.56%) displ. norm : 0.4258762 α lambda -0.8180345E-03 maximum displ.: 0.2507226 α in ANC's #8, #17, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -157.1886076 -0.157189E+03 0.278E-01 0.61 0.0 T 2 -157.1807005 0.790717E-02 0.131E+00 0.63 1.0 T 3 -157.1889084 -0.820795E-02 0.115E-01 0.61 1.0 T 4 -157.1889187 -0.103295E-04 0.993E-02 0.62 1.0 T 5 -157.1888894 0.293303E-04 0.891E-02 0.62 1.0 T 6 -157.1889538 -0.644363E-04 0.276E-02 0.62 1.0 T 7 -157.1889563 -0.243913E-05 0.181E-02 0.62 1.0 T 8 -157.1889586 -0.234407E-05 0.496E-03 0.62 2.2 T 9 -157.1889588 -0.208217E-06 0.174E-03 0.62 6.2 T 10 -157.1889588 -0.379615E-08 0.130E-03 0.62 8.3 T 11 -157.1889588 -0.599618E-08 0.101E-03 0.62 10.7 T 12 -157.1889588 -0.692762E-08 0.349E-04 0.62 30.9 T 13 -157.1889588 -0.799787E-09 0.119E-04 0.62 90.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.023 sec * total energy : -155.2690495 Eh change -0.6070355E-03 Eh gradient norm : 0.0073632 Eh/α predicted -0.4832020E-03 ( -20.40%) displ. norm : 0.3863800 α lambda -0.5239292E-03 maximum displ.: 0.2440716 α in ANC's #8, #10, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -157.1926360 -0.157193E+03 0.240E-01 0.61 0.0 T 2 -157.1878619 0.477413E-02 0.102E+00 0.63 1.0 T 3 -157.1928630 -0.500114E-02 0.766E-02 0.61 1.0 T 4 -157.1928544 0.861293E-05 0.933E-02 0.61 1.0 T 5 -157.1928581 -0.367918E-05 0.611E-02 0.61 1.0 T 6 -157.1928831 -0.249825E-04 0.228E-02 0.61 1.0 T 7 -157.1928846 -0.155607E-05 0.108E-02 0.61 1.0 T 8 -157.1928858 -0.116833E-05 0.218E-03 0.61 4.9 T 9 -157.1928858 -0.615051E-07 0.143E-03 0.61 7.5 T 10 -157.1928859 -0.123661E-07 0.832E-04 0.61 13.0 T 11 -157.1928859 -0.677235E-08 0.822E-04 0.61 13.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.023 sec * total energy : -155.2694444 Eh change -0.3949030E-03 Eh gradient norm : 0.0061000 Eh/α predicted -0.3010749E-03 ( -23.76%) displ. norm : 0.3659496 α lambda -0.3874126E-03 maximum displ.: 0.2329764 α in ANC's #8, #10, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -157.1949045 -0.157195E+03 0.175E-01 0.60 0.0 T 2 -157.1931491 0.175537E-02 0.631E-01 0.62 1.0 T 3 -157.1950203 -0.187114E-02 0.534E-02 0.61 1.0 T 4 -157.1950107 0.952213E-05 0.661E-02 0.61 1.0 T 5 -157.1950163 -0.550398E-05 0.577E-02 0.61 1.0 T 6 -157.1950295 -0.132285E-04 0.146E-02 0.61 1.0 T 7 -157.1950305 -0.105100E-05 0.403E-03 0.61 2.7 T 8 -157.1950306 -0.110973E-06 0.181E-03 0.61 6.0 T 9 -157.1950307 -0.162097E-07 0.832E-04 0.61 13.0 T 10 -157.1950307 0.141961E-08 0.833E-04 0.61 12.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.024 sec * total energy : -155.2697375 Eh change -0.2930743E-03 Eh gradient norm : 0.0050179 Eh/α predicted -0.2196521E-03 ( -25.05%) displ. norm : 0.3490455 α lambda -0.3272704E-03 maximum displ.: 0.2205541 α in ANC's #8, #10, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -157.1965184 -0.157197E+03 0.159E-01 0.60 0.0 T 2 -157.1950872 0.143117E-02 0.572E-01 0.61 1.0 T 3 -157.1966028 -0.151562E-02 0.800E-02 0.61 1.0 T 4 -157.1966101 -0.733315E-05 0.670E-02 0.61 1.0 T 5 -157.1966197 -0.959285E-05 0.336E-02 0.61 1.0 T 6 -157.1966252 -0.546325E-05 0.106E-02 0.61 1.0 T 7 -157.1966258 -0.603759E-06 0.382E-03 0.61 2.8 T 8 -157.1966259 -0.110116E-06 0.132E-03 0.61 8.2 T 9 -157.1966259 -0.166782E-07 0.488E-04 0.61 22.1 T 10 -157.1966259 0.127471E-08 0.422E-04 0.61 25.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.024 sec * total energy : -155.2699786 Eh change -0.2411527E-03 Eh gradient norm : 0.0069987 Eh/α predicted -0.1835972E-03 ( -23.87%) displ. norm : 0.3748782 α lambda -0.3083162E-03 maximum displ.: 0.2285814 α in ANC's #8, #2, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -157.1952769 -0.157195E+03 0.152E-01 0.60 0.0 T 2 -157.1941357 0.114114E-02 0.520E-01 0.62 1.0 T 3 -157.1953541 -0.121842E-02 0.887E-02 0.61 1.0 T 4 -157.1953722 -0.180291E-04 0.635E-02 0.60 1.0 T 5 -157.1953711 0.109831E-05 0.404E-02 0.60 1.0 T 6 -157.1953842 -0.131613E-04 0.139E-02 0.61 1.0 T 7 -157.1953861 -0.187316E-05 0.502E-03 0.61 2.1 T 8 -157.1953863 -0.158875E-06 0.205E-03 0.60 5.3 T 9 -157.1953863 -0.548162E-07 0.100E-03 0.61 10.8 T 10 -157.1953863 -0.541340E-08 0.659E-04 0.61 16.4 T 11 -157.1953863 -0.777331E-08 0.380E-04 0.61 28.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.023 sec * total energy : -155.2702049 Eh change -0.2262760E-03 Eh gradient norm : 0.0054469 Eh/α predicted -0.1758267E-03 ( -22.30%) displ. norm : 0.3818997 α lambda -0.2879342E-03 maximum displ.: 0.2167215 α in ANC's #8, #2, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -157.1948167 -0.157195E+03 0.161E-01 0.60 0.0 T 2 -157.1932109 0.160586E-02 0.635E-01 0.60 1.0 T 3 -157.1949177 -0.170684E-02 0.480E-02 0.61 1.0 T 4 -157.1949167 0.101456E-05 0.475E-02 0.60 1.0 T 5 -157.1949151 0.156648E-05 0.390E-02 0.60 1.0 T 6 -157.1949234 -0.827728E-05 0.921E-03 0.60 1.2 T 7 -157.1949240 -0.576130E-06 0.431E-03 0.60 2.5 T 8 -157.1949241 -0.169395E-06 0.111E-03 0.60 9.7 T 9 -157.1949242 -0.169600E-07 0.724E-04 0.60 14.9 T 10 -157.1949242 -0.194669E-08 0.524E-04 0.60 20.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.023 sec * total energy : -155.2704184 Eh change -0.2134981E-03 Eh gradient norm : 0.0061011 Eh/α predicted -0.1649661E-03 ( -22.73%) displ. norm : 0.3842591 α lambda -0.2634636E-03 maximum displ.: 0.2131460 α in ANC's #8, #2, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -157.1934400 -0.157193E+03 0.157E-01 0.59 0.0 T 2 -157.1920559 0.138406E-02 0.592E-01 0.60 1.0 T 3 -157.1935356 -0.147968E-02 0.594E-02 0.61 1.0 T 4 -157.1935426 -0.695349E-05 0.520E-02 0.60 1.0 T 5 -157.1935400 0.253379E-05 0.385E-02 0.60 1.0 T 6 -157.1935515 -0.114552E-04 0.123E-02 0.60 1.0 T 7 -157.1935531 -0.156781E-05 0.445E-03 0.60 2.4 T 8 -157.1935532 -0.946896E-07 0.172E-03 0.60 6.3 T 9 -157.1935532 -0.389486E-07 0.107E-03 0.60 10.1 T 10 -157.1935532 -0.103782E-07 0.617E-04 0.60 17.5 T 11 -157.1935532 -0.122353E-08 0.459E-04 0.60 23.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.024 sec * total energy : -155.2706104 Eh change -0.1919655E-03 Eh gradient norm : 0.0047493 Eh/α predicted -0.1511861E-03 ( -21.24%) displ. norm : 0.3697333 α lambda -0.2131377E-03 maximum displ.: 0.1832408 α in ANC's #8, #2, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -157.1938197 -0.157194E+03 0.133E-01 0.60 0.0 T 2 -157.1928492 0.970475E-03 0.504E-01 0.60 1.0 T 3 -157.1938824 -0.103322E-02 0.411E-02 0.60 1.0 T 4 -157.1938765 0.594810E-05 0.449E-02 0.60 1.0 T 5 -157.1938827 -0.624000E-05 0.304E-02 0.60 1.0 T 6 -157.1938875 -0.473686E-05 0.753E-03 0.60 1.4 T 7 -157.1938877 -0.289705E-06 0.283E-03 0.60 3.8 T 8 -157.1938878 -0.624408E-07 0.954E-04 0.60 11.3 T 9 -157.1938878 -0.228289E-08 0.846E-04 0.60 12.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2707580 Eh change -0.1476320E-03 Eh gradient norm : 0.0043337 Eh/α predicted -0.1211412E-03 ( -17.94%) displ. norm : 0.3015505 α lambda -0.1590630E-03 maximum displ.: 0.1373428 α in ANC's #8, #2, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -157.1941056 -0.157194E+03 0.659E-02 0.60 0.0 T 2 -157.1940019 0.103613E-03 0.168E-01 0.61 1.0 T 3 -157.1941154 -0.113448E-03 0.443E-02 0.61 1.0 T 4 -157.1941090 0.635132E-05 0.505E-02 0.60 1.0 T 5 -157.1941187 -0.970078E-05 0.119E-02 0.60 1.0 T 6 -157.1941226 -0.387718E-05 0.722E-03 0.61 1.5 T 7 -157.1941237 -0.108586E-05 0.184E-03 0.61 5.9 T 8 -157.1941237 -0.557040E-08 0.781E-04 0.60 13.8 T 9 -157.1941237 -0.124346E-07 0.316E-04 0.60 34.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.024 sec * total energy : -155.2708655 Eh change -0.1074691E-03 Eh gradient norm : 0.0044670 Eh/α predicted -0.8676561E-04 ( -19.26%) displ. norm : 0.2763573 α lambda -0.1220459E-03 maximum displ.: 0.1203473 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -157.1947241 -0.157195E+03 0.443E-02 0.60 0.0 T 2 -157.1947136 0.105656E-04 0.596E-02 0.61 1.0 T 3 -157.1947188 -0.522678E-05 0.511E-02 0.61 1.0 T 4 -157.1947256 -0.681056E-05 0.293E-02 0.60 1.0 T 5 -157.1947274 -0.183977E-05 0.888E-03 0.61 1.2 T 6 -157.1947281 -0.693985E-06 0.290E-03 0.61 3.7 T 7 -157.1947282 -0.601541E-07 0.102E-03 0.61 10.6 T 8 -157.1947282 -0.388272E-08 0.701E-04 0.61 15.4 T 9 -157.1947282 -0.383892E-09 0.416E-04 0.61 25.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2709550 Eh change -0.8951172E-04 Eh gradient norm : 0.0034202 Eh/α predicted -0.6568858E-04 ( -26.61%) displ. norm : 0.2660728 α lambda -0.1151241E-03 maximum displ.: 0.1152197 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -157.1960065 -0.157196E+03 0.571E-02 0.61 0.0 T 2 -157.1959226 0.839250E-04 0.157E-01 0.61 1.0 T 3 -157.1960125 -0.899567E-04 0.363E-02 0.61 1.0 T 4 -157.1960115 0.967964E-06 0.354E-02 0.61 1.0 T 5 -157.1960140 -0.241670E-05 0.171E-02 0.61 1.0 T 6 -157.1960165 -0.252465E-05 0.404E-03 0.61 2.7 T 7 -157.1960166 -0.908682E-07 0.172E-03 0.61 6.3 T 8 -157.1960166 -0.336328E-07 0.714E-04 0.61 15.1 T 9 -157.1960166 -0.985438E-09 0.596E-04 0.61 18.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.023 sec * total energy : -155.2710399 Eh change -0.8493201E-04 Eh gradient norm : 0.0034089 Eh/α predicted -0.6163895E-04 ( -27.43%) displ. norm : 0.2866029 α lambda -0.9993094E-04 maximum displ.: 0.1267560 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -157.1955074 -0.157196E+03 0.518E-02 0.61 0.0 T 2 -157.1954914 0.160076E-04 0.778E-02 0.62 1.0 T 3 -157.1955096 -0.181790E-04 0.383E-02 0.61 1.0 T 4 -157.1955040 0.560124E-05 0.497E-02 0.61 1.0 T 5 -157.1955114 -0.734225E-05 0.175E-02 0.61 1.0 T 6 -157.1955135 -0.214254E-05 0.310E-03 0.61 3.5 T 7 -157.1955136 -0.769564E-07 0.148E-03 0.61 7.3 T 8 -157.1955136 -0.168709E-07 0.585E-04 0.61 18.4 T 9 -157.1955136 0.120235E-08 0.741E-04 0.61 14.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2711133 Eh change -0.7337663E-04 Eh gradient norm : 0.0038286 Eh/α predicted -0.5407333E-04 ( -26.31%) displ. norm : 0.2809605 α lambda -0.9932974E-04 maximum displ.: 0.1298764 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -157.1971868 -0.157197E+03 0.541E-02 0.61 0.0 T 2 -157.1971604 0.263385E-04 0.909E-02 0.61 1.0 T 3 -157.1971937 -0.332792E-04 0.245E-02 0.61 1.0 T 4 -157.1971909 0.280710E-05 0.313E-02 0.61 1.0 T 5 -157.1971940 -0.307144E-05 0.136E-02 0.61 1.0 T 6 -157.1971947 -0.741107E-06 0.379E-03 0.61 2.8 T 7 -157.1971948 -0.849728E-07 0.866E-04 0.61 12.5 T 8 -157.1971948 -0.300770E-08 0.811E-04 0.61 13.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2711796 Eh change -0.6628166E-04 Eh gradient norm : 0.0049441 Eh/α predicted -0.5358702E-04 ( -19.15%) displ. norm : 0.2990072 α lambda -0.9552839E-04 maximum displ.: 0.1391290 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.5952941 α energy gain -0.2459823E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9738825198677303E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010103 0.010145 0.010166 0.010278 0.010472 0.010575 0.010694 0.010971 0.011048 0.011170 0.011304 Highest eigenvalues 2.178116 2.180936 2.184285 2.317476 2.328375 2.335996 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -157.1957473 -0.157196E+03 0.676E-02 0.61 0.0 T 2 -157.1956201 0.127273E-03 0.190E-01 0.62 1.0 T 3 -157.1957601 -0.140061E-03 0.433E-02 0.61 1.0 T 4 -157.1957644 -0.423528E-05 0.304E-02 0.61 1.0 T 5 -157.1957649 -0.514727E-06 0.151E-02 0.61 1.0 T 6 -157.1957670 -0.214758E-05 0.591E-03 0.61 1.8 T 7 -157.1957673 -0.285807E-06 0.182E-03 0.61 5.9 T 8 -157.1957673 -0.219615E-07 0.757E-04 0.61 14.3 T 9 -157.1957673 -0.699575E-08 0.361E-04 0.61 29.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2712463 Eh change -0.6670920E-04 Eh gradient norm : 0.0037032 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0453672 α lambda -0.4071236E-04 maximum displ.: 0.0164995 α in ANC's #1, #12, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -157.1961767 -0.157196E+03 0.213E-02 0.61 0.0 T 2 -157.1961542 0.225110E-04 0.755E-02 0.61 1.0 T 3 -157.1961785 -0.242475E-04 0.835E-03 0.61 1.3 T 4 -157.1961784 0.940999E-07 0.893E-03 0.61 1.2 T 5 -157.1961785 -0.140617E-06 0.419E-03 0.61 2.6 T 6 -157.1961787 -0.201607E-06 0.115E-03 0.61 9.4 T 7 -157.1961787 -0.442134E-08 0.722E-04 0.61 14.9 T 8 -157.1961787 -0.561701E-08 0.224E-04 0.61 48.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.023 sec * total energy : -155.2712831 Eh change -0.3679000E-04 Eh gradient norm : 0.0020492 Eh/α predicted -0.2347852E-04 ( -36.18%) displ. norm : 0.1349375 α lambda -0.8633493E-04 maximum displ.: 0.0525445 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -157.1966331 -0.157197E+03 0.694E-02 0.60 0.0 T 2 -157.1963841 0.249042E-03 0.260E-01 0.59 1.0 T 3 -157.1966513 -0.267180E-03 0.191E-02 0.60 1.0 T 4 -157.1966508 0.482454E-06 0.208E-02 0.60 1.0 T 5 -157.1966512 -0.441156E-06 0.952E-03 0.60 1.1 T 6 -157.1966521 -0.917192E-06 0.292E-03 0.60 3.7 T 7 -157.1966521 0.655814E-08 0.204E-03 0.60 5.3 T 8 -157.1966522 -0.496423E-07 0.551E-04 0.60 19.6 T 9 -157.1966522 -0.248733E-08 0.291E-04 0.60 37.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2713394 Eh change -0.5636427E-04 Eh gradient norm : 0.0024702 Eh/α predicted -0.4395603E-04 ( -22.01%) displ. norm : 0.1215646 α lambda -0.4344503E-04 maximum displ.: 0.0528981 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -157.1963818 -0.157196E+03 0.548E-02 0.59 0.0 T 2 -157.1962280 0.153780E-03 0.203E-01 0.59 1.0 T 3 -157.1963928 -0.164727E-03 0.150E-02 0.59 1.0 T 4 -157.1963923 0.511771E-06 0.169E-02 0.59 1.0 T 5 -157.1963931 -0.852604E-06 0.392E-03 0.59 2.8 T 6 -157.1963933 -0.159454E-06 0.210E-03 0.59 5.1 T 7 -157.1963933 -0.207580E-07 0.761E-04 0.59 14.2 T 8 -157.1963933 -0.602134E-08 0.452E-04 0.59 23.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2713746 Eh change -0.3517188E-04 Eh gradient norm : 0.0033125 Eh/α predicted -0.2204389E-04 ( -37.33%) displ. norm : 0.2238240 α lambda -0.7543461E-04 maximum displ.: 0.1012990 α in ANC's #4, #1, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -157.1957148 -0.157196E+03 0.997E-02 0.58 0.0 T 2 -157.1952592 0.455624E-03 0.353E-01 0.58 1.0 T 3 -157.1957492 -0.490010E-03 0.297E-02 0.58 1.0 T 4 -157.1957489 0.320217E-06 0.283E-02 0.58 1.0 T 5 -157.1957508 -0.188114E-05 0.627E-03 0.58 1.7 T 6 -157.1957512 -0.397408E-06 0.384E-03 0.58 2.8 T 7 -157.1957512 -0.395828E-07 0.106E-03 0.58 10.2 T 8 -157.1957512 -0.182956E-07 0.540E-04 0.58 20.0 T 9 -157.1957512 -0.184053E-08 0.547E-04 0.58 19.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2714346 Eh change -0.6003778E-04 Eh gradient norm : 0.0034866 Eh/α predicted -0.3963411E-04 ( -33.98%) displ. norm : 0.3009641 α lambda -0.9259240E-04 maximum displ.: 0.1419434 α in ANC's #4, #1, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -157.1949879 -0.157195E+03 0.108E-01 0.57 0.0 T 2 -157.1945319 0.456002E-03 0.354E-01 0.56 1.0 T 3 -157.1950257 -0.493839E-03 0.390E-02 0.57 1.0 T 4 -157.1950256 0.163415E-06 0.359E-02 0.57 1.0 T 5 -157.1950289 -0.331670E-05 0.511E-03 0.57 2.1 T 6 -157.1950295 -0.584308E-06 0.329E-03 0.57 3.3 T 7 -157.1950295 -0.590555E-07 0.141E-03 0.57 7.6 T 8 -157.1950295 -0.128351E-07 0.681E-04 0.57 15.8 T 9 -157.1950295 -0.341583E-08 0.436E-04 0.57 24.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2715068 Eh change -0.7221293E-04 Eh gradient norm : 0.0031784 Eh/α predicted -0.5048960E-04 ( -30.08%) displ. norm : 0.3225638 α lambda -0.9430441E-04 maximum displ.: 0.1588813 α in ANC's #4, #1, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -157.1947435 -0.157195E+03 0.100E-01 0.56 0.0 T 2 -157.1944466 0.296847E-03 0.293E-01 0.55 1.0 T 3 -157.1947703 -0.323719E-03 0.437E-02 0.56 1.0 T 4 -157.1947712 -0.852005E-06 0.378E-02 0.56 1.0 T 5 -157.1947743 -0.307920E-05 0.637E-03 0.56 1.7 T 6 -157.1947750 -0.676116E-06 0.363E-03 0.56 3.0 T 7 -157.1947750 -0.806775E-07 0.120E-03 0.56 9.0 T 8 -157.1947750 -0.109876E-07 0.855E-04 0.56 12.6 T 9 -157.1947751 -0.835249E-08 0.436E-04 0.56 24.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2715813 Eh change -0.7444514E-04 Eh gradient norm : 0.0031314 Eh/α predicted -0.5205874E-04 ( -30.07%) displ. norm : 0.3180065 α lambda -0.9756471E-04 maximum displ.: 0.1631638 α in ANC's #4, #1, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -157.1954567 -0.157195E+03 0.741E-02 0.55 0.0 T 2 -157.1953576 0.990732E-04 0.171E-01 0.55 1.0 T 3 -157.1954668 -0.109203E-03 0.458E-02 0.55 1.0 T 4 -157.1954687 -0.187959E-05 0.374E-02 0.55 1.0 T 5 -157.1954717 -0.297187E-05 0.685E-03 0.55 1.6 T 6 -157.1954725 -0.845289E-06 0.290E-03 0.55 3.7 T 7 -157.1954726 -0.701975E-07 0.118E-03 0.55 9.1 T 8 -157.1954726 -0.177033E-08 0.107E-03 0.55 10.1 T 9 -157.1954726 -0.127488E-07 0.436E-04 0.55 24.7 T 10 -157.1954726 -0.233771E-08 0.257E-04 0.55 41.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.023 sec * total energy : -155.2716552 Eh change -0.7386007E-04 Eh gradient norm : 0.0031418 Eh/α predicted -0.5371837E-04 ( -27.27%) displ. norm : 0.2901405 α lambda -0.8138135E-04 maximum displ.: 0.1548994 α in ANC's #4, #1, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -157.1961838 -0.157196E+03 0.588E-02 0.54 0.0 T 2 -157.1961493 0.344660E-04 0.109E-01 0.54 1.0 T 3 -157.1961865 -0.372083E-04 0.412E-02 0.54 1.0 T 4 -157.1961875 -0.971828E-06 0.344E-02 0.54 1.0 T 5 -157.1961910 -0.350996E-05 0.587E-03 0.54 1.8 T 6 -157.1961914 -0.366056E-06 0.251E-03 0.54 4.3 T 7 -157.1961914 -0.407839E-07 0.872E-04 0.54 12.4 T 8 -157.1961914 -0.436299E-08 0.800E-04 0.54 13.5 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2717187 Eh change -0.6350340E-04 Eh gradient norm : 0.0030204 Eh/α predicted -0.4411616E-04 ( -30.53%) displ. norm : 0.2652848 α lambda -0.7329770E-04 maximum displ.: 0.1468479 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -157.1973037 -0.157197E+03 0.430E-02 0.54 0.0 T 2 -157.1972981 0.556175E-05 0.508E-02 0.54 1.0 T 3 -157.1973024 -0.429304E-05 0.380E-02 0.54 1.0 T 4 -157.1973031 -0.708472E-06 0.333E-02 0.54 1.0 T 5 -157.1973067 -0.362433E-05 0.511E-03 0.54 2.1 T 6 -157.1973070 -0.249522E-06 0.202E-03 0.54 5.3 T 7 -157.1973070 -0.224868E-07 0.729E-04 0.54 14.8 T 8 -157.1973070 0.757183E-09 0.750E-04 0.54 14.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2717758 Eh change -0.5713548E-04 Eh gradient norm : 0.0026536 Eh/α predicted -0.3922951E-04 ( -31.34%) displ. norm : 0.2820319 α lambda -0.6578803E-04 maximum displ.: 0.1589556 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -157.1971419 -0.157197E+03 0.432E-02 0.53 0.0 T 2 -157.1971298 0.121008E-04 0.658E-02 0.54 1.0 T 3 -157.1971427 -0.129273E-04 0.331E-02 0.54 1.0 T 4 -157.1971418 0.947281E-06 0.253E-02 0.53 1.0 T 5 -157.1971455 -0.367419E-05 0.675E-03 0.54 1.6 T 6 -157.1971457 -0.242806E-06 0.196E-03 0.54 5.5 T 7 -157.1971457 -0.198537E-07 0.777E-04 0.54 13.9 T 8 -157.1971457 -0.725407E-08 0.649E-04 0.54 16.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2718299 Eh change -0.5413145E-04 Eh gradient norm : 0.0019421 Eh/α predicted -0.3551367E-04 ( -34.39%) displ. norm : 0.4497724 α lambda -0.7237800E-04 maximum displ.: 0.2575708 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -157.1973759 -0.157197E+03 0.601E-02 0.53 0.0 T 2 -157.1973628 0.130786E-04 0.725E-02 0.53 1.0 T 3 -157.1973730 -0.101618E-04 0.553E-02 0.53 1.0 T 4 -157.1973759 -0.288547E-05 0.390E-02 0.53 1.0 T 5 -157.1973818 -0.586215E-05 0.955E-03 0.53 1.1 T 6 -157.1973823 -0.502593E-06 0.272E-03 0.53 4.0 T 7 -157.1973823 -0.315594E-07 0.127E-03 0.53 8.5 T 8 -157.1973823 -0.165980E-07 0.889E-04 0.53 12.1 T 9 -157.1973823 -0.571333E-08 0.356E-04 0.53 30.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2719116 Eh change -0.8165802E-04 Eh gradient norm : 0.0033813 Eh/α predicted -0.3944289E-04 ( -51.70%) displ. norm : 0.3047527 α lambda -0.7063572E-04 maximum displ.: 0.1760874 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -157.1963086 -0.157196E+03 0.434E-02 0.53 0.0 T 2 -157.1962842 0.243957E-04 0.853E-02 0.53 1.0 T 3 -157.1963125 -0.282904E-04 0.252E-02 0.53 1.0 T 4 -157.1963108 0.173662E-05 0.226E-02 0.53 1.0 T 5 -157.1963134 -0.258651E-05 0.490E-03 0.53 2.2 T 6 -157.1963136 -0.270851E-06 0.154E-03 0.53 7.0 T 7 -157.1963136 -0.461793E-08 0.934E-04 0.53 11.5 T 8 -157.1963137 -0.627870E-08 0.405E-04 0.53 26.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.023 sec * total energy : -155.2719723 Eh change -0.6068726E-04 Eh gradient norm : 0.0030739 Eh/α predicted -0.3859832E-04 ( -36.40%) displ. norm : 0.4075075 α lambda -0.1071692E-03 maximum displ.: 0.2358453 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -157.1962942 -0.157196E+03 0.530E-02 0.52 0.0 T 2 -157.1962619 0.323033E-04 0.907E-02 0.52 1.0 T 3 -157.1962990 -0.371006E-04 0.365E-02 0.52 1.0 T 4 -157.1962935 0.550574E-05 0.335E-02 0.52 1.0 T 5 -157.1963013 -0.781116E-05 0.638E-03 0.52 1.7 T 6 -157.1963018 -0.499695E-06 0.157E-03 0.52 6.9 T 7 -157.1963018 -0.146143E-07 0.114E-03 0.52 9.5 T 8 -157.1963018 -0.131233E-07 0.682E-04 0.52 15.8 T 9 -157.1963018 -0.121858E-08 0.303E-04 0.52 35.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2720636 Eh change -0.9130019E-04 Eh gradient norm : 0.0027820 Eh/α predicted -0.6248370E-04 ( -31.56%) displ. norm : 0.5181108 α lambda -0.1187274E-03 maximum displ.: 0.3012775 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -157.1954633 -0.157195E+03 0.675E-02 0.51 0.0 T 2 -157.1954077 0.556830E-04 0.116E-01 0.51 1.0 T 3 -157.1954721 -0.644232E-04 0.456E-02 0.51 1.0 T 4 -157.1954612 0.108854E-04 0.424E-02 0.52 1.0 T 5 -157.1954757 -0.144752E-04 0.769E-03 0.51 1.4 T 6 -157.1954763 -0.671566E-06 0.194E-03 0.51 5.6 T 7 -157.1954764 -0.331064E-07 0.121E-03 0.51 8.9 T 8 -157.1954764 -0.171390E-07 0.889E-04 0.51 12.1 T 9 -157.1954764 -0.376517E-08 0.395E-04 0.51 27.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2721612 Eh change -0.9766984E-04 Eh gradient norm : 0.0026384 Eh/α predicted -0.7530041E-04 ( -22.90%) displ. norm : 0.4819840 α lambda -0.1027160E-03 maximum displ.: 0.2831419 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -157.1954865 -0.157195E+03 0.610E-02 0.51 0.0 T 2 -157.1954385 0.480376E-04 0.107E-01 0.50 1.0 T 3 -157.1954949 -0.563653E-04 0.398E-02 0.51 1.0 T 4 -157.1954854 0.946110E-05 0.380E-02 0.51 1.0 T 5 -157.1954975 -0.121035E-04 0.700E-03 0.51 1.5 T 6 -157.1954980 -0.518176E-06 0.182E-03 0.51 5.9 T 7 -157.1954981 -0.346795E-07 0.963E-04 0.51 11.2 T 8 -157.1954981 -0.107581E-07 0.659E-04 0.51 16.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2722450 Eh change -0.8372899E-04 Eh gradient norm : 0.0029179 Eh/α predicted -0.6329134E-04 ( -24.41%) displ. norm : 0.4712231 α lambda -0.9780728E-04 maximum displ.: 0.2791665 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -157.1957205 -0.157196E+03 0.592E-02 0.50 0.0 T 2 -157.1956819 0.386163E-04 0.986E-02 0.50 1.0 T 3 -157.1957271 -0.452435E-04 0.396E-02 0.50 1.0 T 4 -157.1957213 0.585265E-05 0.355E-02 0.50 1.0 T 5 -157.1957299 -0.865371E-05 0.689E-03 0.50 1.6 T 6 -157.1957304 -0.471259E-06 0.191E-03 0.50 5.6 T 7 -157.1957304 -0.264620E-07 0.870E-04 0.50 12.4 T 8 -157.1957304 -0.496721E-08 0.424E-04 0.50 25.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2723279 Eh change -0.8293124E-04 Eh gradient norm : 0.0025277 Eh/α predicted -0.5976365E-04 ( -27.94%) displ. norm : 0.5239278 α lambda -0.1174849E-03 maximum displ.: 0.3136907 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -157.1965442 -0.157197E+03 0.646E-02 0.49 0.0 T 2 -157.1965063 0.379175E-04 0.103E-01 0.49 1.0 T 3 -157.1965516 -0.452557E-04 0.433E-02 0.50 1.0 T 4 -157.1965477 0.385394E-05 0.367E-02 0.50 1.0 T 5 -157.1965550 -0.724695E-05 0.777E-03 0.49 1.4 T 6 -157.1965556 -0.670582E-06 0.225E-03 0.49 4.8 T 7 -157.1965557 -0.232335E-07 0.953E-04 0.50 11.3 T 8 -157.1965557 -0.523829E-08 0.518E-04 0.50 20.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2724267 Eh change -0.9875808E-04 Eh gradient norm : 0.0031528 Eh/α predicted -0.7487115E-04 ( -24.19%) displ. norm : 0.5660965 α lambda -0.1196132E-03 maximum displ.: 0.3413018 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -157.1960428 -0.157196E+03 0.698E-02 0.48 0.0 T 2 -157.1960121 0.306617E-04 0.101E-01 0.48 1.0 T 3 -157.1960498 -0.376738E-04 0.491E-02 0.49 1.0 T 4 -157.1960496 0.126387E-06 0.376E-02 0.49 1.0 T 5 -157.1960546 -0.496853E-05 0.914E-03 0.48 1.2 T 6 -157.1960555 -0.934074E-06 0.246E-03 0.49 4.4 T 7 -157.1960556 -0.251897E-07 0.110E-03 0.49 9.8 T 8 -157.1960556 -0.675001E-08 0.628E-04 0.49 17.2 T 9 -157.1960556 -0.548368E-08 0.443E-04 0.49 24.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.023 sec * total energy : -155.2725279 Eh change -0.1012475E-03 Eh gradient norm : 0.0028399 Eh/α predicted -0.7897697E-04 ( -22.00%) displ. norm : 0.5516544 α lambda -0.1221878E-03 maximum displ.: 0.3348268 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -157.1973549 -0.157197E+03 0.675E-02 0.47 0.0 T 2 -157.1973392 0.157678E-04 0.836E-02 0.47 1.0 T 3 -157.1973600 -0.208220E-04 0.518E-02 0.47 1.0 T 4 -157.1973628 -0.284654E-05 0.365E-02 0.47 1.0 T 5 -157.1973663 -0.352032E-05 0.991E-03 0.47 1.1 T 6 -157.1973673 -0.977133E-06 0.245E-03 0.47 4.4 T 7 -157.1973674 -0.276136E-07 0.115E-03 0.47 9.3 T 8 -157.1973674 -0.912951E-08 0.675E-04 0.47 16.0 T 9 -157.1973674 -0.765451E-08 0.386E-04 0.47 27.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2726287 Eh change -0.1008189E-03 Eh gradient norm : 0.0027920 Eh/α predicted -0.7969118E-04 ( -20.96%) displ. norm : 0.6124394 α lambda -0.1198118E-03 maximum displ.: 0.3728991 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -157.1950030 -0.157195E+03 0.757E-02 0.45 0.0 T 2 -157.1949869 0.160683E-04 0.904E-02 0.46 1.0 T 3 -157.1950124 -0.255254E-04 0.572E-02 0.46 1.0 T 4 -157.1950157 -0.329043E-05 0.417E-02 0.46 1.0 T 5 -157.1950201 -0.438794E-05 0.124E-02 0.46 1.0 T 6 -157.1950216 -0.153890E-05 0.256E-03 0.46 4.2 T 7 -157.1950217 -0.285480E-07 0.140E-03 0.46 7.7 T 8 -157.1950217 -0.110514E-07 0.887E-04 0.46 12.2 T 9 -157.1950217 -0.147484E-07 0.433E-04 0.46 24.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2727288 Eh change -0.1000323E-03 Eh gradient norm : 0.0031683 Eh/α predicted -0.8237720E-04 ( -17.65%) displ. norm : 0.6365308 α lambda -0.1473790E-03 maximum displ.: 0.3886528 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -157.1965015 -0.157197E+03 0.815E-02 0.43 0.0 T 2 -157.1964898 0.116382E-04 0.864E-02 0.44 1.0 T 3 -157.1965160 -0.262237E-04 0.582E-02 0.44 1.0 T 4 -157.1965203 -0.425625E-05 0.488E-02 0.44 1.0 T 5 -157.1965254 -0.508479E-05 0.166E-02 0.44 1.0 T 6 -157.1965278 -0.239584E-05 0.309E-03 0.44 3.5 T 7 -157.1965278 -0.400914E-07 0.156E-03 0.44 6.9 T 8 -157.1965278 -0.130368E-07 0.107E-03 0.44 10.1 T 9 -157.1965279 -0.178417E-07 0.505E-04 0.44 21.4 T 10 -157.1965279 -0.175140E-08 0.233E-04 0.44 46.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.023 sec * total energy : -155.2728533 Eh change -0.1245245E-03 Eh gradient norm : 0.0036234 Eh/α predicted -0.1035478E-03 ( -16.85%) displ. norm : 0.6487167 α lambda -0.1697130E-03 maximum displ.: 0.3956201 α in ANC's #4, #3, #1, ... * RMSD in coord.: 0.8550121 α energy gain -0.1673718E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9667826457087508E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010076 0.010131 0.010183 0.010232 0.010499 0.010552 0.010864 0.011012 0.011194 0.011217 0.011367 Highest eigenvalues 2.177022 2.180930 2.213774 2.318386 2.322475 2.347206 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -157.1965860 -0.157197E+03 0.894E-02 0.41 0.0 T 2 -157.1965585 0.275443E-04 0.104E-01 0.41 1.0 T 3 -157.1966182 -0.597708E-04 0.560E-02 0.42 1.0 T 4 -157.1966225 -0.423991E-05 0.509E-02 0.42 1.0 T 5 -157.1966270 -0.448870E-05 0.210E-02 0.42 1.0 T 6 -157.1966306 -0.366237E-05 0.358E-03 0.42 3.0 T 7 -157.1966307 -0.645787E-07 0.170E-03 0.42 6.3 T 8 -157.1966307 -0.111531E-07 0.128E-03 0.42 8.4 T 9 -157.1966307 -0.183287E-07 0.622E-04 0.42 17.3 T 10 -157.1966307 -0.372592E-08 0.240E-04 0.42 45.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.024 sec * total energy : -155.2730148 Eh change -0.1615315E-03 Eh gradient norm : 0.0045087 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0595459 α lambda -0.7371327E-04 maximum displ.: 0.0215759 α in ANC's #7, #23, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -157.1986803 -0.157199E+03 0.153E-02 0.42 0.0 T 2 -157.1986772 0.306940E-05 0.215E-02 0.42 1.0 T 3 -157.1986819 -0.469862E-05 0.906E-03 0.42 1.2 T 4 -157.1986816 0.277528E-06 0.996E-03 0.42 1.1 T 5 -157.1986821 -0.449573E-06 0.246E-03 0.42 4.4 T 6 -157.1986822 -0.764925E-07 0.838E-04 0.42 12.9 T 7 -157.1986822 -0.740226E-08 0.331E-04 0.42 32.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.024 sec * total energy : -155.2730818 Eh change -0.6697152E-04 Eh gradient norm : 0.0026503 Eh/α predicted -0.3909582E-04 ( -41.62%) displ. norm : 0.2456319 α lambda -0.2234228E-03 maximum displ.: 0.0901143 α in ANC's #7, #6, #23, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -157.2022109 -0.157202E+03 0.612E-02 0.41 0.0 T 2 -157.2021469 0.639094E-04 0.948E-02 0.40 1.0 T 3 -157.2022395 -0.925580E-04 0.340E-02 0.41 1.0 T 4 -157.2022361 0.338296E-05 0.357E-02 0.41 1.0 T 5 -157.2022414 -0.530906E-05 0.109E-02 0.41 1.0 T 6 -157.2022427 -0.125952E-05 0.315E-03 0.41 3.4 T 7 -157.2022428 -0.110724E-06 0.124E-03 0.41 8.7 T 8 -157.2022428 -0.136044E-07 0.773E-04 0.41 14.0 T 9 -157.2022428 -0.145201E-08 0.432E-04 0.41 25.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2732325 Eh change -0.1507307E-03 Eh gradient norm : 0.0041153 Eh/α predicted -0.1184580E-03 ( -21.41%) displ. norm : 0.2380884 α lambda -0.1321811E-03 maximum displ.: 0.0928778 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -157.2026065 -0.157203E+03 0.556E-02 0.40 0.0 T 2 -157.2025654 0.411155E-04 0.767E-02 0.39 1.0 T 3 -157.2026296 -0.642739E-04 0.330E-02 0.40 1.0 T 4 -157.2026314 -0.171140E-05 0.285E-02 0.40 1.0 T 5 -157.2026328 -0.144511E-05 0.139E-02 0.40 1.0 T 6 -157.2026342 -0.142038E-05 0.323E-03 0.40 3.3 T 7 -157.2026343 -0.105583E-06 0.108E-03 0.40 10.0 T 8 -157.2026343 -0.799955E-08 0.792E-04 0.40 13.6 T 9 -157.2026343 -0.612943E-09 0.464E-04 0.40 23.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2733442 Eh change -0.1117077E-03 Eh gradient norm : 0.0061414 Eh/α predicted -0.6983723E-04 ( -37.48%) displ. norm : 0.5210576 α lambda -0.2990623E-03 maximum displ.: 0.2112094 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -157.2005809 -0.157201E+03 0.129E-01 0.37 0.0 T 2 -157.2003449 0.236097E-03 0.183E-01 0.36 1.0 T 3 -157.2007147 -0.369804E-03 0.702E-02 0.38 1.0 T 4 -157.2007315 -0.168482E-04 0.582E-02 0.38 1.0 T 5 -157.2007330 -0.150114E-05 0.318E-02 0.38 1.0 T 6 -157.2007404 -0.738926E-05 0.831E-03 0.38 1.3 T 7 -157.2007409 -0.475226E-06 0.265E-03 0.38 4.1 T 8 -157.2007409 -0.492158E-07 0.185E-03 0.38 5.8 T 9 -157.2007409 0.236221E-08 0.118E-03 0.38 9.1 T 10 -157.2007409 -0.231294E-07 0.480E-04 0.38 22.5 T 11 -157.2007409 -0.232936E-08 0.317E-04 0.38 34.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.023 sec * total energy : -155.2736047 Eh change -0.2604321E-03 Eh gradient norm : 0.0083712 Eh/α predicted -0.1901305E-03 ( -26.99%) displ. norm : 0.6547157 α lambda -0.4342087E-03 maximum displ.: 0.2770784 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -157.1958327 -0.157196E+03 0.180E-01 0.34 0.0 T 2 -157.1954255 0.407209E-03 0.258E-01 0.33 1.0 T 3 -157.1961006 -0.675097E-03 0.852E-02 0.36 1.0 T 4 -157.1961351 -0.345378E-04 0.692E-02 0.34 1.0 T 5 -157.1961403 -0.525106E-05 0.380E-02 0.35 1.0 T 6 -157.1961512 -0.108686E-04 0.121E-02 0.35 1.0 T 7 -157.1961519 -0.645499E-06 0.395E-03 0.35 2.7 T 8 -157.1961520 -0.128865E-06 0.254E-03 0.35 4.2 T 9 -157.1961520 0.150247E-07 0.179E-03 0.35 6.0 T 10 -157.1961520 -0.481611E-07 0.745E-04 0.35 14.5 T 11 -157.1961520 -0.517730E-08 0.476E-04 0.35 22.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.023 sec * total energy : -155.2739314 Eh change -0.3267013E-03 Eh gradient norm : 0.0103841 Eh/α predicted -0.3101727E-03 ( -5.06%) displ. norm : 0.3537492 α lambda -0.3787888E-03 maximum displ.: 0.1608006 α in ANC's #6, #7, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -157.1962445 -0.157196E+03 0.108E-01 0.32 0.0 T 2 -157.1960957 0.148740E-03 0.161E-01 0.33 1.0 T 3 -157.1963469 -0.251168E-03 0.469E-02 0.34 1.0 T 4 -157.1963587 -0.117994E-04 0.364E-02 0.33 1.0 T 5 -157.1963606 -0.187619E-05 0.206E-02 0.33 1.0 T 6 -157.1963640 -0.345707E-05 0.638E-03 0.33 1.7 T 7 -157.1963641 -0.122546E-06 0.275E-03 0.33 3.9 T 8 -157.1963642 -0.761733E-07 0.142E-03 0.33 7.6 T 9 -157.1963642 0.544333E-08 0.109E-03 0.33 9.9 T 10 -157.1963642 -0.168836E-07 0.442E-04 0.33 24.4 T 11 -157.1963642 -0.168689E-08 0.278E-04 0.33 38.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.023 sec * total energy : -155.2742061 Eh change -0.2746957E-03 Eh gradient norm : 0.0076698 Eh/α predicted -0.2130979E-03 ( -22.42%) displ. norm : 0.2156590 α lambda -0.3772243E-03 maximum displ.: 0.0835227 α in ANC's #6, #23, #16, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -157.2009818 -0.157201E+03 0.592E-02 0.31 0.0 T 2 -157.2009782 0.351900E-05 0.678E-02 0.33 1.0 T 3 -157.2010079 -0.297106E-04 0.337E-02 0.32 1.0 T 4 -157.2010077 0.203917E-06 0.265E-02 0.32 1.0 T 5 -157.2010105 -0.276552E-05 0.102E-02 0.32 1.1 T 6 -157.2010117 -0.121602E-05 0.206E-03 0.32 5.2 T 7 -157.2010118 -0.718021E-07 0.114E-03 0.32 9.5 T 8 -157.2010118 -0.768529E-08 0.801E-04 0.32 13.5 T 9 -157.2010118 -0.109789E-07 0.789E-04 0.32 13.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.023 sec * total energy : -155.2744441 Eh change -0.2380930E-03 Eh gradient norm : 0.0070676 Eh/α predicted -0.1974414E-03 ( -17.07%) displ. norm : 0.3286290 α lambda -0.2349201E-03 maximum displ.: 0.1598436 α in ANC's #6, #7, #16, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -157.2008733 -0.157201E+03 0.908E-02 0.30 0.0 T 2 -157.2008431 0.302294E-04 0.132E-01 0.32 1.0 T 3 -157.2009350 -0.918486E-04 0.350E-02 0.31 1.0 T 4 -157.2009344 0.522467E-06 0.331E-02 0.31 1.0 T 5 -157.2009366 -0.215475E-05 0.126E-02 0.31 1.0 T 6 -157.2009389 -0.226571E-05 0.330E-03 0.31 3.3 T 7 -157.2009390 -0.154283E-06 0.186E-03 0.31 5.8 T 8 -157.2009391 -0.605332E-07 0.101E-03 0.31 10.7 T 9 -157.2009391 -0.144987E-07 0.903E-04 0.31 11.9 T 10 -157.2009391 -0.543437E-08 0.342E-04 0.31 31.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.023 sec * total energy : -155.2746169 Eh change -0.1727681E-03 Eh gradient norm : 0.0064570 Eh/α predicted -0.1301535E-03 ( -24.67%) displ. norm : 0.2661063 α lambda -0.2676614E-03 maximum displ.: 0.1262746 α in ANC's #6, #4, #16, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -157.2033667 -0.157203E+03 0.738E-02 0.29 0.0 T 2 -157.2031910 0.175778E-03 0.100E-01 0.33 1.0 T 3 -157.2034128 -0.221892E-03 0.568E-02 0.30 1.0 T 4 -157.2034294 -0.165299E-04 0.284E-02 0.30 1.0 T 5 -157.2034297 -0.368712E-06 0.875E-03 0.30 1.2 T 6 -157.2034319 -0.220146E-05 0.248E-03 0.30 4.3 T 7 -157.2034321 -0.137670E-06 0.183E-03 0.30 5.9 T 8 -157.2034321 -0.396600E-07 0.802E-04 0.30 13.5 T 9 -157.2034321 0.109944E-08 0.661E-04 0.30 16.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2747909 Eh change -0.1739683E-03 Eh gradient norm : 0.0056266 Eh/α predicted -0.1433119E-03 ( -17.62%) displ. norm : 0.3074639 α lambda -0.1649192E-03 maximum displ.: 0.1595459 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -157.2027208 -0.157203E+03 0.881E-02 0.29 0.0 T 2 -157.2026458 0.750168E-04 0.131E-01 0.32 1.0 T 3 -157.2027699 -0.124072E-03 0.413E-02 0.30 1.0 T 4 -157.2027739 -0.401455E-05 0.320E-02 0.30 1.0 T 5 -157.2027732 0.662062E-06 0.107E-02 0.30 1.0 T 6 -157.2027759 -0.266494E-05 0.361E-03 0.30 3.0 T 7 -157.2027764 -0.533222E-06 0.207E-03 0.30 5.2 T 8 -157.2027766 -0.184089E-06 0.799E-04 0.30 13.5 T 9 -157.2027766 -0.674135E-08 0.508E-04 0.30 21.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2749094 Eh change -0.1185133E-03 Eh gradient norm : 0.0044743 Eh/α predicted -0.9025759E-04 ( -23.84%) displ. norm : 0.2587940 α lambda -0.1388383E-03 maximum displ.: 0.1367232 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -157.2032288 -0.157203E+03 0.805E-02 0.29 0.0 T 2 -157.2031646 0.642149E-04 0.124E-01 0.31 1.0 T 3 -157.2032598 -0.951907E-04 0.363E-02 0.30 1.0 T 4 -157.2032627 -0.292023E-05 0.264E-02 0.30 1.0 T 5 -157.2032627 -0.641907E-07 0.819E-03 0.30 1.3 T 6 -157.2032640 -0.121494E-05 0.305E-03 0.30 3.5 T 7 -157.2032642 -0.269508E-06 0.145E-03 0.30 7.4 T 8 -157.2032643 -0.648125E-07 0.757E-04 0.30 14.2 T 9 -157.2032643 -0.518136E-08 0.448E-04 0.30 24.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2750101 Eh change -0.1007468E-03 Eh gradient norm : 0.0041117 Eh/α predicted -0.7407109E-04 ( -26.48%) displ. norm : 0.2748611 α lambda -0.1140110E-03 maximum displ.: 0.1449599 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -157.2031124 -0.157203E+03 0.763E-02 0.29 0.0 T 2 -157.2030500 0.623070E-04 0.119E-01 0.31 1.0 T 3 -157.2031413 -0.912738E-04 0.361E-02 0.29 1.0 T 4 -157.2031436 -0.224365E-05 0.282E-02 0.30 1.0 T 5 -157.2031432 0.347253E-06 0.942E-03 0.29 1.1 T 6 -157.2031451 -0.185318E-05 0.312E-03 0.30 3.5 T 7 -157.2031454 -0.347644E-06 0.131E-03 0.30 8.3 T 8 -157.2031455 -0.507899E-07 0.655E-04 0.30 16.5 T 9 -157.2031455 -0.398785E-08 0.401E-04 0.30 26.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.024 sec * total energy : -155.2750965 Eh change -0.8634272E-04 Eh gradient norm : 0.0042763 Eh/α predicted -0.6131909E-04 ( -28.98%) displ. norm : 0.3016832 α lambda -0.1082726E-03 maximum displ.: 0.1569228 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -157.2028126 -0.157203E+03 0.742E-02 0.29 0.0 T 2 -157.2027628 0.497774E-04 0.117E-01 0.30 1.0 T 3 -157.2028375 -0.746483E-04 0.329E-02 0.29 1.0 T 4 -157.2028375 -0.451990E-09 0.315E-02 0.29 1.0 T 5 -157.2028385 -0.992869E-06 0.950E-03 0.29 1.1 T 6 -157.2028399 -0.147348E-05 0.315E-03 0.29 3.4 T 7 -157.2028402 -0.233017E-06 0.125E-03 0.29 8.6 T 8 -157.2028402 -0.433772E-07 0.756E-04 0.29 14.3 T 9 -157.2028402 -0.702559E-08 0.417E-04 0.29 25.9 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.023 sec * total energy : -155.2751802 Eh change -0.8375892E-04 Eh gradient norm : 0.0034209 Eh/α predicted -0.5906503E-04 ( -29.48%) displ. norm : 0.3162688 α lambda -0.1035483E-03 maximum displ.: 0.1594760 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -157.2027208 -0.157203E+03 0.673E-02 0.28 0.0 T 2 -157.2026792 0.415818E-04 0.104E-01 0.30 1.0 T 3 -157.2027376 -0.583797E-04 0.328E-02 0.29 1.0 T 4 -157.2027357 0.190391E-05 0.344E-02 0.29 1.0 T 5 -157.2027387 -0.301247E-05 0.929E-03 0.29 1.2 T 6 -157.2027402 -0.144246E-05 0.265E-03 0.29 4.1 T 7 -157.2027403 -0.105573E-06 0.979E-04 0.29 11.0 T 8 -157.2027403 -0.208777E-07 0.668E-04 0.29 16.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2752607 Eh change -0.8042048E-04 Eh gradient norm : 0.0031610 Eh/α predicted -0.5695632E-04 ( -29.18%) displ. norm : 0.3342791 α lambda -0.9912926E-04 maximum displ.: 0.1658009 α in ANC's #6, #4, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -157.2025437 -0.157203E+03 0.661E-02 0.28 0.0 T 2 -157.2025217 0.219564E-04 0.917E-02 0.29 1.0 T 3 -157.2025555 -0.337588E-04 0.317E-02 0.28 1.0 T 4 -157.2025511 0.434340E-05 0.309E-02 0.29 1.0 T 5 -157.2025565 -0.531384E-05 0.103E-02 0.28 1.1 T 6 -157.2025575 -0.995766E-06 0.216E-03 0.29 5.0 T 7 -157.2025575 -0.286116E-07 0.983E-04 0.29 11.0 T 8 -157.2025575 -0.186762E-07 0.718E-04 0.29 15.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2753381 Eh change -0.7745453E-04 Eh gradient norm : 0.0034395 Eh/α predicted -0.5510547E-04 ( -28.85%) displ. norm : 0.3497704 α lambda -0.9701607E-04 maximum displ.: 0.1670348 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -157.2026985 -0.157203E+03 0.667E-02 0.28 0.0 T 2 -157.2026831 0.154504E-04 0.841E-02 0.29 1.0 T 3 -157.2027048 -0.217258E-04 0.349E-02 0.28 1.0 T 4 -157.2027024 0.234159E-05 0.331E-02 0.28 1.0 T 5 -157.2027066 -0.411101E-05 0.735E-03 0.28 1.5 T 6 -157.2027069 -0.332535E-06 0.173E-03 0.28 6.2 T 7 -157.2027069 -0.210360E-07 0.683E-04 0.28 15.8 T 8 -157.2027069 -0.113906E-08 0.663E-04 0.28 16.3 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2754117 Eh change -0.7362373E-04 Eh gradient norm : 0.0039716 Eh/α predicted -0.5444562E-04 ( -26.05%) displ. norm : 0.3347682 α lambda -0.8554524E-04 maximum displ.: 0.1637152 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -157.2030680 -0.157203E+03 0.636E-02 0.29 0.0 T 2 -157.2030559 0.120988E-04 0.709E-02 0.29 1.0 T 3 -157.2030730 -0.170545E-04 0.342E-02 0.29 1.0 T 4 -157.2030709 0.212015E-05 0.390E-02 0.29 1.0 T 5 -157.2030761 -0.522657E-05 0.703E-03 0.29 1.5 T 6 -157.2030764 -0.315654E-06 0.189E-03 0.29 5.7 T 7 -157.2030764 -0.327974E-07 0.909E-04 0.29 11.9 T 8 -157.2030764 -0.151589E-07 0.768E-04 0.29 14.0 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.024 sec * total energy : -155.2754736 Eh change -0.6190004E-04 Eh gradient norm : 0.0038578 Eh/α predicted -0.4757126E-04 ( -23.15%) displ. norm : 0.2858494 α lambda -0.6409847E-04 maximum displ.: 0.1424616 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -157.2031803 -0.157203E+03 0.557E-02 0.29 0.0 T 2 -157.2031519 0.284197E-04 0.726E-02 0.29 1.0 T 3 -157.2031854 -0.335133E-04 0.354E-02 0.29 1.0 T 4 -157.2031889 -0.348178E-05 0.288E-02 0.29 1.0 T 5 -157.2031899 -0.991089E-06 0.879E-03 0.29 1.2 T 6 -157.2031906 -0.665745E-06 0.191E-03 0.29 5.6 T 7 -157.2031906 -0.730080E-07 0.118E-03 0.29 9.1 T 8 -157.2031907 -0.471241E-07 0.649E-04 0.29 16.6 T 9 -157.2031907 -0.400630E-08 0.285E-04 0.29 37.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2755177 Eh change -0.4410591E-04 Eh gradient norm : 0.0026170 Eh/α predicted -0.3467280E-04 ( -21.39%) displ. norm : 0.1868963 α lambda -0.4312723E-04 maximum displ.: 0.0962297 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -157.2041529 -0.157204E+03 0.395E-02 0.29 0.0 T 2 -157.2041348 0.180634E-04 0.630E-02 0.29 1.0 T 3 -157.2041578 -0.229696E-04 0.220E-02 0.29 1.0 T 4 -157.2041585 -0.725545E-06 0.171E-02 0.29 1.0 T 5 -157.2041586 -0.158825E-06 0.511E-03 0.29 2.1 T 6 -157.2041589 -0.252132E-06 0.199E-03 0.29 5.4 T 7 -157.2041590 -0.103237E-06 0.599E-04 0.29 18.0 T 8 -157.2041590 -0.624533E-08 0.429E-04 0.29 25.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2755490 Eh change -0.3126976E-04 Eh gradient norm : 0.0021554 Eh/α predicted -0.2231775E-04 ( -28.63%) displ. norm : 0.1625416 α lambda -0.3858328E-04 maximum displ.: 0.0812859 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -157.2042939 -0.157204E+03 0.330E-02 0.29 0.0 T 2 -157.2042831 0.107499E-04 0.532E-02 0.29 1.0 T 3 -157.2042975 -0.143925E-04 0.175E-02 0.29 1.0 T 4 -157.2042978 -0.271364E-06 0.145E-02 0.29 1.0 T 5 -157.2042979 -0.182071E-06 0.399E-03 0.29 2.7 T 6 -157.2042981 -0.170049E-06 0.163E-03 0.29 6.6 T 7 -157.2042982 -0.580294E-07 0.742E-04 0.29 14.5 T 8 -157.2042982 -0.915728E-08 0.354E-04 0.29 30.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.023 sec * total energy : -155.2755785 Eh change -0.2952699E-04 Eh gradient norm : 0.0025067 Eh/α predicted -0.1980478E-04 ( -32.93%) displ. norm : 0.1712285 α lambda -0.4167509E-04 maximum displ.: 0.0888298 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -157.2044134 -0.157204E+03 0.409E-02 0.29 0.0 T 2 -157.2043959 0.174929E-04 0.748E-02 0.29 1.0 T 3 -157.2044192 -0.233323E-04 0.180E-02 0.29 1.0 T 4 -157.2044192 -0.907892E-08 0.158E-02 0.29 1.0 T 5 -157.2044196 -0.318987E-06 0.327E-03 0.29 3.3 T 6 -157.2044196 -0.426500E-07 0.212E-03 0.29 5.1 T 7 -157.2044198 -0.179947E-06 0.756E-04 0.29 14.3 T 8 -157.2044198 -0.424964E-08 0.344E-04 0.29 31.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.024 sec * total energy : -155.2756097 Eh change -0.3115359E-04 Eh gradient norm : 0.0028921 Eh/α predicted -0.2145349E-04 ( -31.14%) displ. norm : 0.1740369 α lambda -0.3725212E-04 maximum displ.: 0.0941689 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -157.2041205 -0.157204E+03 0.433E-02 0.30 0.0 T 2 -157.2041065 0.140662E-04 0.793E-02 0.30 1.0 T 3 -157.2041256 -0.191461E-04 0.157E-02 0.29 1.0 T 4 -157.2041249 0.775455E-06 0.164E-02 0.30 1.0 T 5 -157.2041259 -0.107914E-05 0.533E-03 0.29 2.0 T 6 -157.2041261 -0.179888E-06 0.205E-03 0.29 5.3 T 7 -157.2041261 -0.244386E-07 0.507E-04 0.29 21.3 T 8 -157.2041261 0.203499E-09 0.398E-04 0.29 27.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.023 sec * total energy : -155.2756374 Eh change -0.2765747E-04 Eh gradient norm : 0.0027957 Eh/α predicted -0.1919437E-04 ( -30.60%) displ. norm : 0.1692263 α lambda -0.3208634E-04 maximum displ.: 0.0926237 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -157.2034813 -0.157203E+03 0.433E-02 0.30 0.0 T 2 -157.2034688 0.125008E-04 0.775E-02 0.29 1.0 T 3 -157.2034879 -0.190904E-04 0.157E-02 0.29 1.0 T 4 -157.2034878 0.126014E-06 0.147E-02 0.30 1.0 T 5 -157.2034882 -0.424442E-06 0.493E-03 0.29 2.2 T 6 -157.2034884 -0.167205E-06 0.237E-03 0.29 4.5 T 7 -157.2034884 -0.239081E-07 0.526E-04 0.29 20.5 T 8 -157.2034884 -0.377406E-08 0.311E-04 0.29 34.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.023 sec * total energy : -155.2756612 Eh change -0.2379443E-04 Eh gradient norm : 0.0021833 Eh/α predicted -0.1650431E-04 ( -30.64%) displ. norm : 0.1584499 α lambda -0.2824799E-04 maximum displ.: 0.0910739 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.5915404 α energy gain -0.2807869E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9482959613672178E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010069 0.010151 0.010167 0.010267 0.010467 0.010651 0.010912 0.011055 0.011258 0.011373 0.011533 Highest eigenvalues 2.179084 2.180164 2.246836 2.313146 2.314083 2.399291 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -157.2037335 -0.157204E+03 0.474E-02 0.30 0.0 T 2 -157.2037147 0.188064E-04 0.871E-02 0.30 1.0 T 3 -157.2037429 -0.282452E-04 0.132E-02 0.29 1.0 T 4 -157.2037419 0.102996E-05 0.146E-02 0.30 1.0 T 5 -157.2037433 -0.143845E-05 0.705E-03 0.30 1.5 T 6 -157.2037436 -0.311234E-06 0.263E-03 0.30 4.1 T 7 -157.2037437 -0.345966E-07 0.617E-04 0.30 17.5 T 8 -157.2037437 -0.785241E-08 0.359E-04 0.30 30.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.024 sec * total energy : -155.2756817 Eh change -0.2051884E-04 Eh gradient norm : 0.0019205 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0341399 α lambda -0.8575948E-05 maximum displ.: 0.0153816 α in ANC's #1, #8, #18, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -157.2037082 -0.157204E+03 0.113E-02 0.30 0.0 T 2 -157.2037074 0.730465E-06 0.165E-02 0.30 1.0 T 3 -157.2037087 -0.128326E-05 0.537E-03 0.30 2.0 T 4 -157.2037086 0.118459E-06 0.609E-03 0.30 1.8 T 5 -157.2037088 -0.150413E-06 0.129E-03 0.30 8.3 T 6 -157.2037088 -0.277125E-07 0.522E-04 0.30 20.7 T 7 -157.2037088 -0.646889E-08 0.295E-04 0.30 36.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.024 sec * total energy : -155.2756950 Eh change -0.1332856E-04 Eh gradient norm : 0.0007198 Eh/α predicted -0.5779226E-05 ( -56.64%) displ. norm : 0.0881567 α lambda -0.1717727E-04 maximum displ.: 0.0416711 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -157.2038279 -0.157204E+03 0.229E-02 0.30 0.0 T 2 -157.2038249 0.302322E-05 0.300E-02 0.30 1.0 T 3 -157.2038291 -0.418467E-05 0.131E-02 0.30 1.0 T 4 -157.2038287 0.357900E-06 0.131E-02 0.30 1.0 T 5 -157.2038294 -0.683702E-06 0.201E-03 0.30 5.4 T 6 -157.2038295 -0.701459E-07 0.969E-04 0.30 11.1 T 7 -157.2038295 -0.283830E-07 0.531E-04 0.30 20.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.023 sec * total energy : -155.2757115 Eh change -0.1655147E-04 Eh gradient norm : 0.0013266 Eh/α predicted -0.8618464E-05 ( -47.93%) displ. norm : 0.0833859 α lambda -0.9792007E-05 maximum displ.: 0.0421710 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -157.2039198 -0.157204E+03 0.178E-02 0.30 0.0 T 2 -157.2039189 0.879080E-06 0.179E-02 0.30 1.0 T 3 -157.2039198 -0.927162E-06 0.125E-02 0.30 1.0 T 4 -157.2039199 -0.357727E-07 0.986E-03 0.30 1.1 T 5 -157.2039203 -0.418572E-06 0.145E-03 0.30 7.4 T 6 -157.2039203 -0.431223E-07 0.512E-04 0.30 21.1 T 7 -157.2039203 -0.517340E-08 0.302E-04 0.30 35.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.023 sec * total energy : -155.2757214 Eh change -0.9807052E-05 Eh gradient norm : 0.0014479 Eh/α predicted -0.4912184E-05 ( -49.91%) displ. norm : 0.1129945 α lambda -0.1170352E-04 maximum displ.: 0.0588027 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -157.2038907 -0.157204E+03 0.221E-02 0.30 0.0 T 2 -157.2038891 0.158485E-05 0.238E-02 0.30 1.0 T 3 -157.2038907 -0.164204E-05 0.152E-02 0.30 1.0 T 4 -157.2038908 -0.636386E-07 0.959E-03 0.30 1.1 T 5 -157.2038915 -0.684931E-06 0.142E-03 0.30 7.6 T 6 -157.2038915 -0.523727E-07 0.485E-04 0.30 22.2 T 7 -157.2038915 -0.332909E-08 0.591E-04 0.30 18.2 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.024 sec * total energy : -155.2757344 Eh change -0.1300228E-04 Eh gradient norm : 0.0010163 Eh/α predicted -0.5886103E-05 ( -54.73%) displ. norm : 0.1472496 α lambda -0.1459171E-04 maximum displ.: 0.0779435 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -157.2039717 -0.157204E+03 0.262E-02 0.30 0.0 T 2 -157.2039714 0.343042E-06 0.217E-02 0.30 1.0 T 3 -157.2039712 0.203085E-06 0.219E-02 0.30 1.0 T 4 -157.2039721 -0.883389E-06 0.633E-03 0.30 1.7 T 5 -157.2039724 -0.331958E-06 0.172E-03 0.30 6.3 T 6 -157.2039724 -0.302250E-07 0.628E-04 0.30 17.2 T 7 -157.2039724 -0.162601E-08 0.361E-04 0.30 29.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.023 sec * total energy : -155.2757514 Eh change -0.1702341E-04 Eh gradient norm : 0.0008126 Eh/α predicted -0.7367162E-05 ( -56.72%) displ. norm : 0.2223296 α lambda -0.2055034E-04 maximum displ.: 0.1179024 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -157.2039493 -0.157204E+03 0.422E-02 0.30 0.0 T 2 -157.2039447 0.456463E-05 0.517E-02 0.30 1.0 T 3 -157.2039508 -0.611721E-05 0.253E-02 0.30 1.0 T 4 -157.2039504 0.384472E-06 0.148E-02 0.30 1.0 T 5 -157.2039517 -0.128132E-05 0.293E-03 0.30 3.7 T 6 -157.2039518 -0.956211E-07 0.113E-03 0.30 9.5 T 7 -157.2039518 -0.461040E-08 0.542E-04 0.30 19.9 T 8 -157.2039518 -0.127855E-08 0.358E-04 0.30 30.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.025 sec * total energy : -155.2757746 Eh change -0.2319737E-04 Eh gradient norm : 0.0018956 Eh/α predicted -0.1051243E-04 ( -54.68%) displ. norm : 0.2767997 α lambda -0.2350572E-04 maximum displ.: 0.1472907 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -157.2038028 -0.157204E+03 0.508E-02 0.30 0.0 T 2 -157.2037950 0.777120E-05 0.574E-02 0.30 1.0 T 3 -157.2038050 -0.996748E-05 0.315E-02 0.30 1.0 T 4 -157.2038049 0.946442E-07 0.201E-02 0.30 1.0 T 5 -157.2038070 -0.214227E-05 0.442E-03 0.30 2.4 T 6 -157.2038072 -0.185400E-06 0.171E-03 0.30 6.3 T 7 -157.2038072 -0.909068E-08 0.738E-04 0.30 14.6 T 8 -157.2038072 -0.527049E-08 0.569E-04 0.30 18.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.025 sec * total energy : -155.2758014 Eh change -0.2685055E-04 Eh gradient norm : 0.0021825 Eh/α predicted -0.1215518E-04 ( -54.73%) displ. norm : 0.2032710 α lambda -0.2533016E-04 maximum displ.: 0.1089809 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -157.2039609 -0.157204E+03 0.375E-02 0.30 0.0 T 2 -157.2039557 0.514343E-05 0.489E-02 0.30 1.0 T 3 -157.2039633 -0.756881E-05 0.207E-02 0.30 1.0 T 4 -157.2039624 0.893683E-06 0.155E-02 0.31 1.0 T 5 -157.2039638 -0.141520E-05 0.356E-03 0.30 3.0 T 6 -157.2039639 -0.133281E-06 0.130E-03 0.30 8.3 T 7 -157.2039639 -0.489791E-08 0.565E-04 0.30 19.1 T 8 -157.2039639 -0.350261E-08 0.368E-04 0.30 29.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.024 sec * total energy : -155.2758228 Eh change -0.2140394E-04 Eh gradient norm : 0.0017685 Eh/α predicted -0.1318957E-04 ( -38.38%) displ. norm : 0.4386432 α lambda -0.3528996E-04 maximum displ.: 0.2361933 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -157.2038607 -0.157204E+03 0.784E-02 0.31 0.0 T 2 -157.2038361 0.245647E-04 0.101E-01 0.31 1.0 T 3 -157.2038721 -0.360135E-04 0.424E-02 0.31 1.0 T 4 -157.2038691 0.298652E-05 0.310E-02 0.31 1.0 T 5 -157.2038747 -0.555767E-05 0.788E-03 0.31 1.4 T 6 -157.2038753 -0.564028E-06 0.295E-03 0.31 3.7 T 7 -157.2038753 -0.237421E-07 0.118E-03 0.31 9.2 T 8 -157.2038753 -0.147549E-07 0.714E-04 0.31 15.1 T 9 -157.2038753 -0.810672E-08 0.463E-04 0.31 23.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.024 sec * total energy : -155.2758571 Eh change -0.3429600E-04 Eh gradient norm : 0.0012540 Eh/α predicted -0.1915426E-04 ( -44.15%) displ. norm : 0.1789611 α lambda -0.1550390E-04 maximum displ.: 0.0980711 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -157.2045308 -0.157205E+03 0.284E-02 0.31 0.0 T 2 -157.2045287 0.210301E-05 0.339E-02 0.31 1.0 T 3 -157.2045323 -0.358619E-05 0.163E-02 0.31 1.0 T 4 -157.2045320 0.256152E-06 0.102E-02 0.31 1.1 T 5 -157.2045327 -0.656278E-06 0.308E-03 0.31 3.5 T 6 -157.2045327 -0.752574E-07 0.110E-03 0.31 9.8 T 7 -157.2045327 -0.371975E-08 0.472E-04 0.31 22.8 T 8 -157.2045327 -0.202365E-08 0.236E-04 0.31 45.6 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.025 sec * total energy : -155.2758741 Eh change -0.1694966E-04 Eh gradient norm : 0.0012876 Eh/α predicted -0.7865014E-05 ( -53.60%) displ. norm : 0.2237364 α lambda -0.1695187E-04 maximum displ.: 0.1227780 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -157.2043996 -0.157204E+03 0.338E-02 0.32 0.0 T 2 -157.2043975 0.205741E-05 0.346E-02 0.32 1.0 T 3 -157.2044005 -0.296431E-05 0.211E-02 0.32 1.0 T 4 -157.2044006 -0.750001E-07 0.886E-03 0.32 1.2 T 5 -157.2044015 -0.939864E-06 0.348E-03 0.32 3.1 T 6 -157.2044016 -0.869746E-07 0.129E-03 0.32 8.4 T 7 -157.2044016 -0.388610E-08 0.547E-04 0.32 19.7 T 8 -157.2044016 -0.285854E-08 0.305E-04 0.32 35.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.024 sec * total energy : -155.2758932 Eh change -0.1916460E-04 Eh gradient norm : 0.0012234 Eh/α predicted -0.8665935E-05 ( -54.78%) displ. norm : 0.1736100 α lambda -0.1486466E-04 maximum displ.: 0.0930955 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -157.2045317 -0.157205E+03 0.251E-02 0.32 0.0 T 2 -157.2045295 0.214341E-05 0.273E-02 0.32 1.0 T 3 -157.2045322 -0.266486E-05 0.153E-02 0.32 1.0 T 4 -157.2045310 0.115909E-05 0.134E-02 0.32 1.0 T 5 -157.2045329 -0.188266E-05 0.162E-03 0.32 6.6 T 6 -157.2045330 -0.125894E-06 0.711E-04 0.32 15.2 T 7 -157.2045330 -0.846228E-09 0.322E-04 0.32 33.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.024 sec * total energy : -155.2759096 Eh change -0.1638425E-04 Eh gradient norm : 0.0010771 Eh/α predicted -0.7534634E-05 ( -54.01%) displ. norm : 0.1820673 α lambda -0.1332259E-04 maximum displ.: 0.0984397 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -157.2040244 -0.157204E+03 0.248E-02 0.32 0.0 T 2 -157.2040214 0.295417E-05 0.293E-02 0.32 1.0 T 3 -157.2040250 -0.357993E-05 0.147E-02 0.32 1.0 T 4 -157.2040242 0.775358E-06 0.134E-02 0.32 1.0 T 5 -157.2040257 -0.143271E-05 0.140E-03 0.32 7.7 T 6 -157.2040257 -0.754517E-07 0.732E-04 0.32 14.7 T 7 -157.2040257 -0.623402E-09 0.318E-04 0.32 33.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.025 sec * total energy : -155.2759231 Eh change -0.1350612E-04 Eh gradient norm : 0.0010764 Eh/α predicted -0.6760976E-05 ( -49.94%) displ. norm : 0.1670957 α lambda -0.1436420E-04 maximum displ.: 0.0864421 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -157.2042083 -0.157204E+03 0.255E-02 0.32 0.0 T 2 -157.2042030 0.527327E-05 0.361E-02 0.32 1.0 T 3 -157.2042096 -0.657975E-05 0.133E-02 0.32 1.0 T 4 -157.2042090 0.562654E-06 0.135E-02 0.32 1.0 T 5 -157.2042100 -0.946551E-06 0.199E-03 0.32 5.4 T 6 -157.2042100 -0.630796E-07 0.806E-04 0.32 13.4 T 7 -157.2042100 -0.396400E-08 0.261E-04 0.32 41.4 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.025 sec * total energy : -155.2759372 Eh change -0.1406066E-04 Eh gradient norm : 0.0013634 Eh/α predicted -0.7275255E-05 ( -48.26%) displ. norm : 0.1604266 α lambda -0.1229523E-04 maximum displ.: 0.0838066 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -157.2039564 -0.157204E+03 0.244E-02 0.32 0.0 T 2 -157.2039512 0.528288E-05 0.356E-02 0.32 1.0 T 3 -157.2039579 -0.669444E-05 0.128E-02 0.32 1.0 T 4 -157.2039576 0.292350E-06 0.131E-02 0.32 1.0 T 5 -157.2039581 -0.548329E-06 0.219E-03 0.32 4.9 T 6 -157.2039582 -0.833238E-07 0.879E-04 0.32 12.3 T 7 -157.2039582 -0.994723E-08 0.269E-04 0.32 40.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.025 sec * total energy : -155.2759510 Eh change -0.1377641E-04 Eh gradient norm : 0.0011407 Eh/α predicted -0.6218478E-05 ( -54.86%) displ. norm : 0.1863490 α lambda -0.1472135E-04 maximum displ.: 0.0941591 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -157.2039556 -0.157204E+03 0.313E-02 0.32 0.0 T 2 -157.2039499 0.572531E-05 0.407E-02 0.32 1.0 T 3 -157.2039575 -0.763097E-05 0.177E-02 0.32 1.0 T 4 -157.2039572 0.337278E-06 0.167E-02 0.32 1.0 T 5 -157.2039580 -0.868215E-06 0.325E-03 0.32 3.3 T 6 -157.2039582 -0.167767E-06 0.101E-03 0.32 10.7 T 7 -157.2039582 -0.166145E-07 0.393E-04 0.32 27.5 T 8 -157.2039582 -0.249207E-08 0.273E-04 0.32 39.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.024 sec * total energy : -155.2759654 Eh change -0.1440420E-04 Eh gradient norm : 0.0009626 Eh/α predicted -0.7479312E-05 ( -48.08%) displ. norm : 0.1424481 α lambda -0.1028864E-04 maximum displ.: 0.0749583 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -157.2039050 -0.157204E+03 0.253E-02 0.32 0.0 T 2 -157.2039025 0.249410E-05 0.310E-02 0.32 1.0 T 3 -157.2039066 -0.415058E-05 0.140E-02 0.32 1.0 T 4 -157.2039063 0.332816E-06 0.130E-02 0.32 1.0 T 5 -157.2039069 -0.635794E-06 0.301E-03 0.32 3.6 T 6 -157.2039070 -0.121861E-06 0.871E-04 0.32 12.4 T 7 -157.2039070 -0.513265E-08 0.399E-04 0.32 27.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.024 sec * total energy : -155.2759753 Eh change -0.9905421E-05 Eh gradient norm : 0.0008732 Eh/α predicted -0.5195467E-05 ( -47.55%) displ. norm : 0.1052537 α lambda -0.7241336E-05 maximum displ.: 0.0572405 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -157.2040329 -0.157204E+03 0.201E-02 0.31 0.0 T 2 -157.2040312 0.167250E-05 0.249E-02 0.32 1.0 T 3 -157.2040343 -0.309379E-05 0.109E-02 0.32 1.0 T 4 -157.2040341 0.182154E-06 0.112E-02 0.32 1.0 T 5 -157.2040345 -0.381213E-06 0.249E-03 0.32 4.3 T 6 -157.2040346 -0.108580E-06 0.720E-04 0.32 15.0 T 7 -157.2040346 -0.605965E-08 0.350E-04 0.32 30.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.025 sec * total energy : -155.2759833 Eh change -0.7985563E-05 Eh gradient norm : 0.0008191 Eh/α predicted -0.3641940E-05 ( -54.39%) displ. norm : 0.1122221 α lambda -0.7640615E-05 maximum displ.: 0.0641680 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -157.2040147 -0.157204E+03 0.222E-02 0.31 0.0 T 2 -157.2040130 0.173519E-05 0.282E-02 0.32 1.0 T 3 -157.2040166 -0.356706E-05 0.108E-02 0.31 1.0 T 4 -157.2040162 0.412454E-06 0.119E-02 0.31 1.0 T 5 -157.2040167 -0.559151E-06 0.270E-03 0.31 4.0 T 6 -157.2040168 -0.110799E-06 0.843E-04 0.31 12.8 T 7 -157.2040168 -0.222093E-08 0.354E-04 0.31 30.4 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.025 sec * total energy : -155.2759914 Eh change -0.8152008E-05 Eh gradient norm : 0.0006976 Eh/α predicted -0.3844254E-05 ( -52.84%) displ. norm : 0.1006386 α lambda -0.5567086E-05 maximum displ.: 0.0583373 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -157.2041999 -0.157204E+03 0.191E-02 0.31 0.0 T 2 -157.2041983 0.165404E-05 0.234E-02 0.32 1.0 T 3 -157.2042010 -0.277494E-05 0.105E-02 0.31 1.0 T 4 -157.2042008 0.223450E-06 0.113E-02 0.31 1.0 T 5 -157.2042013 -0.491952E-06 0.206E-03 0.31 5.2 T 6 -157.2042014 -0.838079E-07 0.623E-04 0.31 17.3 T 7 -157.2042014 -0.344087E-08 0.331E-04 0.31 32.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.024 sec * total energy : -155.2759973 Eh change -0.5892156E-05 Eh gradient norm : 0.0007149 Eh/α predicted -0.2799333E-05 ( -52.49%) displ. norm : 0.1039592 α lambda -0.5245179E-05 maximum displ.: 0.0635694 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -157.2039292 -0.157204E+03 0.175E-02 0.31 0.0 T 2 -157.2039276 0.153945E-05 0.221E-02 0.31 1.0 T 3 -157.2039296 -0.200018E-05 0.104E-02 0.31 1.0 T 4 -157.2039295 0.127000E-06 0.984E-03 0.31 1.1 T 5 -157.2039299 -0.390504E-06 0.130E-03 0.31 8.3 T 6 -157.2039299 -0.321559E-07 0.577E-04 0.31 18.7 T 7 -157.2039299 -0.243091E-08 0.361E-04 0.31 29.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.025 sec * total energy : -155.2760029 Eh change -0.5539457E-05 Eh gradient norm : 0.0006945 Eh/α predicted -0.2638434E-05 ( -52.37%) displ. norm : 0.1051428 α lambda -0.5164941E-05 maximum displ.: 0.0643284 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -157.2040909 -0.157204E+03 0.179E-02 0.31 0.0 T 2 -157.2040891 0.182195E-05 0.218E-02 0.31 1.0 T 3 -157.2040910 -0.190844E-05 0.112E-02 0.31 1.0 T 4 -157.2040911 -0.430585E-07 0.815E-03 0.31 1.3 T 5 -157.2040915 -0.393951E-06 0.128E-03 0.31 8.4 T 6 -157.2040915 -0.163850E-07 0.482E-04 0.31 22.4 T 7 -157.2040915 -0.527763E-09 0.293E-04 0.31 36.9 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.025 sec * total energy : -155.2760086 Eh change -0.5708141E-05 Eh gradient norm : 0.0006592 Eh/α predicted -0.2600046E-05 ( -54.45%) displ. norm : 0.1052905 α lambda -0.4458389E-05 maximum displ.: 0.0665841 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -157.2040836 -0.157204E+03 0.179E-02 0.31 0.0 T 2 -157.2040821 0.152091E-05 0.223E-02 0.31 1.0 T 3 -157.2040837 -0.166754E-05 0.109E-02 0.31 1.0 T 4 -157.2040838 -0.241138E-07 0.480E-03 0.31 2.2 T 5 -157.2040841 -0.303408E-06 0.127E-03 0.31 8.5 T 6 -157.2040841 -0.188441E-07 0.451E-04 0.31 23.9 T 7 -157.2040841 -0.649152E-10 0.269E-04 0.31 40.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.024 sec * total energy : -155.2760135 Eh change -0.4938719E-05 Eh gradient norm : 0.0006499 Eh/α predicted -0.2243965E-05 ( -54.56%) displ. norm : 0.0936437 α lambda -0.3406991E-05 maximum displ.: 0.0604778 α in ANC's #1, #4, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 90 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0294322 Eh -18.4690 kcal/mol total RMSD : 1.5677789 a0 0.8296 Å total power (kW/mol): -0.8586016 (step) -8.4171 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.181 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.257 sec ( 2.796%) ANC generation ... 0 min, 0.019 sec ( 0.212%) coordinate transformation ... 0 min, 0.005 sec ( 0.053%) single point calculation ... 0 min, 8.850 sec ( 96.402%) optimization log ... 0 min, 0.025 sec ( 0.272%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.013 sec ( 0.144%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -5.34910444976907 0.22391115303369 5.32184184247658 Mo -5.28575377297960 2.16383793867864 4.78515593649111 N -5.31022090537922 3.21432332239861 6.52861501030359 C -4.17451162446146 3.58566647464830 7.31304164917046 C -3.27133196687688 2.33192191504651 7.29827993254878 N -3.25870961479664 1.64364368329748 5.98682707738725 C -3.18982761791749 0.18459227468750 6.19763598464822 C -4.61171179890629 -0.39196840521339 6.38211334976099 C -2.15075904838489 2.11695921976001 5.13509835645571 C -2.51031946242131 3.43629116159396 4.43731750426777 N -3.88620294909286 3.26242230254592 4.07956687779896 H -4.59527729394658 -1.48526980194023 6.31152438551841 H -5.04157138534551 -0.09691136437793 7.34619586952405 H -2.77155357522034 -0.27754629679988 5.30017707719103 H -2.55117717695535 -0.06388216484088 7.05118581415758 H -2.38474926998900 4.31670964905098 5.08141716436138 H -1.89224795843114 3.57995007483720 3.54287029703557 H -1.22716413080396 2.22681798366590 5.71371341875060 H -1.99053235762655 1.37376522613925 4.35015713067962 H -4.44219623584138 3.83742184930208 8.34664684515142 H -3.68030973191631 4.44949454936013 6.85478372194273 H -3.68364613059421 1.63997480013342 8.03575982319907 H -2.25292478757145 2.59866389731639 7.59781226367752 C -2.89954084363267 5.42376489536100 -0.18899557575537 C -3.15511524060794 4.16768035634065 0.59022505694269 O -2.30357811129813 3.66468915520359 1.29747152297408 C -4.50593540232190 3.55404123151494 0.47491338839954 C -5.53857305111710 4.10776097687937 -0.28336898698104 C -6.77702307866663 3.49577493633137 -0.31695471921960 C -6.98688041300443 2.34046780876579 0.41402375259714 F -8.21288861228873 1.78041287408141 0.38265320290625 C -5.98746605269827 1.76493589029664 1.19551133296267 C -6.22376833740820 0.53815098556963 2.02101621318784 O -6.82478566833739 -0.44815369452698 1.61360165962229 N -5.69162905801077 0.66920143688268 3.26653396684704 C -5.69818105193209 -0.31158115423649 4.18626175889656 C -4.74663011350107 2.38797741012384 1.19953322545293 C -6.62969698807438 10.75682383805906 -1.25085787745242 C -6.67982224803211 9.31878125059218 -0.81843395065981 O -7.33165481888360 8.48577308647483 -1.41821542021032 C -5.88999323089574 8.94741271560933 0.38800643570459 C -4.89379972621032 9.76208240576392 0.93155685596933 C -4.19326449298774 9.34752265253996 2.04983168837666 C -4.47268125372423 8.11836524648363 2.61987497076490 F -3.78925750914119 7.76963564143923 3.73024135547112 C -5.45369702109487 7.27250067789871 2.09886957907008 C -5.75811615466406 5.93489949074284 2.65750224496370 O -6.88271798618858 5.42664342273432 2.59278254240181 N -4.65866096928085 5.31503528780998 3.17214929439846 C -4.75435255247128 4.11973839343219 3.63179139890095 C -6.15812842193409 7.72002509466114 0.98628796554105 C -11.77500482674453 -3.23016719587050 4.41642289054608 C -10.85498832230689 -2.50254507730421 5.35306271269965 O -10.66212925846542 -2.87401970698050 6.49279945876914 C -10.17638571373636 -1.28309255982055 4.82347013893629 C -10.10401058246003 -0.97831092806523 3.46444233319324 C -9.44584252334640 0.16034781961908 3.03696963415809 C -8.84575573831654 0.98467480361832 3.97149623588130 F -8.19466469405746 2.09983744276418 3.53673487926646 C -8.91712643440689 0.72796304546946 5.33677227526040 C -8.35808572907395 1.65269685944908 6.37421929859990 O -8.97394281200172 1.88018575010735 7.40824994575767 N -7.12510467033760 2.13906188107801 6.08979957998764 C -6.48024632211859 2.90322564745164 6.98866131480245 C -9.59407910067610 -0.41409288220665 5.74273394720813 H -3.59991860831356 6.19459406258984 0.12526314209441 H -1.88254457521859 5.76154433272056 -0.00735786873867 H -3.03984796960281 5.23996175366845 -1.25161702202831 H -5.39297285615704 5.01546000495266 -0.84527081067135 H -7.59052497052734 3.91072348428143 -0.89108951890688 H -5.92115604535247 -1.36076412832272 3.98403497176773 H -3.93099265819261 1.94905752950549 1.76092533106760 H -6.84756884862031 11.41224866893918 -0.41182641165784 H -5.63458266979818 10.98850158318667 -1.62517169151908 H -7.35208599220328 10.91968197789430 -2.04688285185719 H -4.65538370832425 10.71386301727343 0.48753255836429 H -3.42881735959954 9.96743436050950 2.49149590810421 H -5.80985551270656 3.57146570912399 3.73172151447524 H -6.93219149143307 7.08615463775285 0.57801602360789 H -12.30190346578054 -4.01008271762756 4.96033325625046 H -11.19322558351756 -3.68653162658414 3.61811660143430 H -12.48708086156385 -2.53884112698691 3.97347910697229 H -10.54841038578899 -1.62449923697505 2.72602165803742 H -9.38104849905829 0.40547790689045 1.98975524693982 H -6.89228675584459 3.16329111551246 7.96281786888768 H -9.67298680084767 -0.62981396300298 6.79866012761044 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0138 N1-C8=1.4308 N1-C36=1.3031 Mo2-N1=2.0138 Mo2-N3=2.0356 Mo2-N6=2.4132 Mo2-N11=1.9140 Mo2-N35=2.1691 Mo2-C36=2.5800 Mo2-C50=2.3320 Mo2-N63=2.2552 Mo2-C64=2.6132 Mo2-H78=1.8346 N3-Mo2=2.0356 N3-C4=1.4294 N3-C64=1.2951 C4-N3=1.4294 C4-C5=1.5453 C4-H20=1.0970 C4-H21=1.0956 C5-C4=1.5453 C5-N6=1.4811 C5-H22=1.0921 C5-H23=1.0945 N6-Mo2=2.4132 N6-C5=1.4811 N6-C7=1.4758 N6-C9=1.4755 C7-N6=1.4758 C7-C8=1.5454 C7-H14=1.0927 C7-H15=1.0946 C8-N1=1.4308 C8-C7=1.5454 C8-H12=1.0957 C8-H13=1.0960 C9-N6=1.4755 C9-C10=1.5352 C9-H18=1.0954 C9-H19=1.0928 C10-C9=1.5352 C10-N11=1.4322 C10-H16=1.0981 C10-H17=1.0967 N11-Mo2=1.9140 N11-C10=1.4322 N11-C50=1.2997 H12-C8=1.0957 H13-C8=1.0960 H14-C7=1.0927 H15-C7=1.0946 H16-C10=1.0981 H17-C10=1.0967 H18-C9=1.0954 H19-C9=1.0928 H20-C4=1.0970 H21-C4=1.0956 H22-C5=1.0921 H23-C5=1.0945 C24-C25=1.5001 C24-H66=1.0879 C24-H67=1.0869 C24-H68=1.0875 C25-C24=1.5001 C25-O26=1.2159 C25-C27=1.4881 O26-C25=1.2159 C27-C25=1.4881 C27-C28=1.3957 C27-C37=1.3938 C28-C27=1.3957 C28-C29=1.3818 C28-H69=1.0774 C29-C28=1.3818 C29-C30=1.3832 C29-H70=1.0787 C30-C29=1.3832 C30-F31=1.3482 C30-C32=1.3931 F31-C30=1.3482 C32-C30=1.3931 C32-C33=1.4974 C32-C37=1.3885 C33-C32=1.4974 C33-O34=1.2247 C33-N35=1.3608 O34-C33=1.2247 N35-Mo2=2.1691 N35-C33=1.3608 N35-C36=1.3446 C36-N1=1.3031 C36-Mo2=2.5800 C36-N35=1.3446 C36-H71=1.0915 C37-C27=1.3938 C37-C32=1.3885 C37-H72=1.0831 C38-C39=1.5025 C38-H73=1.0867 C38-H74=1.0881 C38-H75=1.0872 C39-C38=1.5025 C39-O40=1.2159 C39-C41=1.4890 O40-C39=1.2159 C41-C39=1.4890 C41-C42=1.3970 C41-C51=1.3915 C42-C41=1.3970 C42-C43=1.3832 C42-H76=1.0770 C43-C42=1.3832 C43-C44=1.3834 C43-H77=1.0788 C44-C43=1.3834 C44-F45=1.3497 C44-C46=1.3962 F45-C44=1.3497 C46-C44=1.3962 C46-C47=1.4812 C46-C51=1.3908 C47-C46=1.4812 C47-O48=1.2358 C47-N49=1.3630 O48-C47=1.2358 N49-C47=1.3630 N49-C50=1.2842 C50-Mo2=2.3320 C50-N11=1.2997 C50-N49=1.2842 C50-H78=1.1936 C51-C41=1.3915 C51-C46=1.3908 C51-H79=1.0806 C52-C53=1.5011 C52-H80=1.0871 C52-H81=1.0881 C52-H82=1.0868 C53-C52=1.5011 C53-O54=1.2142 C53-C55=1.4927 O54-C53=1.2142 C55-C53=1.4927 C55-C56=1.3947 C55-C65=1.3926 C56-C55=1.3947 C56-C57=1.3829 C56-H83=1.0772 C57-C56=1.3829 C57-C58=1.3831 C57-H84=1.0775 C58-C57=1.3831 C58-F59=1.3625 C58-C60=1.3910 F59-C58=1.3625 C60-C58=1.3910 C60-C61=1.4980 C60-C65=1.3883 C61-C60=1.4980 C61-O62=1.2248 C61-N63=1.3556 O62-C61=1.2248 N63-Mo2=2.2552 N63-C61=1.3556 N63-C64=1.3445 C64-Mo2=2.6132 C64-N3=1.2951 C64-N63=1.3445 C64-H85=1.0892 C65-C55=1.3926 C65-C60=1.3883 C65-H86=1.0806 H66-C24=1.0879 H67-C24=1.0869 H68-C24=1.0875 H69-C28=1.0774 H70-C29=1.0787 H71-C36=1.0915 H72-C37=1.0831 H73-C38=1.0867 H74-C38=1.0881 H75-C38=1.0872 H76-C42=1.0770 H77-C43=1.0788 H78-Mo2=1.8346 H78-C50=1.1936 H79-C51=1.0806 H80-C52=1.0871 H81-C52=1.0881 H82-C52=1.0868 H83-C56=1.0772 H84-C57=1.0775 H85-C64=1.0892 H86-C65=1.0806 C H Rav=1.0913 sigma=0.0192 Rmin=1.0770 Rmax=1.1936 33 C C Rav=1.4362 sigma=0.0590 Rmin=1.3818 Rmax=1.5454 30 N C Rav=1.3784 sigma=0.0677 Rmin=1.2842 Rmax=1.4811 15 O C Rav=1.2219 sigma=0.0076 Rmin=1.2142 Rmax=1.2358 6 F C Rav=1.3535 sigma=0.0064 Rmin=1.3482 Rmax=1.3625 3 Mo H Rav=1.8346 sigma=0.0000 Rmin=1.8346 Rmax=1.8346 1 Mo C Rav=2.5084 sigma=0.1255 Rmin=2.3320 Rmax=2.6132 3 Mo N Rav=2.1335 sigma=0.1665 Rmin=1.9140 Rmax=2.4132 6 selected bond angles (degree) -------------------- C8-N1-Mo2=126.58 C36-N1-Mo2= 99.91 C36-N1-C8=127.37 N3-Mo2-N1=105.57 N6-Mo2-N1= 71.70 N6-Mo2-N3= 72.23 N11-Mo2-N1=132.39 N11-Mo2-N3= 91.62 N11-Mo2-N6= 72.13 N35-Mo2-N1= 61.11 N35-Mo2-N3=162.36 N35-Mo2-N6=110.93 N35-Mo2-N11=105.92 C36-Mo2-N1= 29.84 C36-Mo2-N3=133.79 C36-Mo2-N6= 92.47 C36-Mo2-N11=125.59 C36-Mo2-N35= 31.40 C50-Mo2-N1=161.25 C50-Mo2-N3= 89.63 C50-Mo2-N6=103.63 C50-Mo2-N11= 33.87 C50-Mo2-N35=105.92 C50-Mo2-C36=136.58 N63-Mo2-N1= 79.02 N63-Mo2-N3= 60.03 N63-Mo2-N6=113.24 N63-Mo2-N11=144.68 N63-Mo2-N35=104.17 N63-Mo2-C36= 89.62 N63-Mo2-C50=118.76 C64-Mo2-N1= 91.92 C64-Mo2-N3= 29.11 C64-Mo2-N6= 91.44 C64-Mo2-N11=118.86 C64-Mo2-N35=134.41 C64-Mo2-C36=113.21 C64-Mo2-C50=106.49 C64-Mo2-N63= 30.96 H78-Mo2-N1=152.03 H78-Mo2-N3= 95.30 H78-Mo2-N6=133.73 H78-Mo2-N11= 63.69 H78-Mo2-N35= 94.20 H78-Mo2-C36=123.86 H78-Mo2-C50= 30.41 H78-Mo2-N63= 96.18 H78-Mo2-C64= 97.85 C4-N3-Mo2=126.48 C64-N3-Mo2=101.02 C64-N3-C4=125.82 C5-C4-N3=104.38 H20-C4-N3=112.51 H20-C4-C5=109.74 H21-C4-N3=109.49 H21-C4-C5=111.84 H21-C4-H20=108.86 N6-C5-C4=112.98 H22-C5-C4=106.68 H22-C5-N6=107.86 H23-C5-C4=110.09 H23-C5-N6=110.34 H23-C5-H22=108.72 C5-N6-Mo2=109.49 C7-N6-Mo2=108.87 C7-N6-C5=109.47 C9-N6-Mo2=105.91 C9-N6-C5=111.62 C9-N6-C7=111.38 C8-C7-N6=110.06 H14-C7-N6=108.58 H14-C7-C8=107.01 H15-C7-N6=111.29 H15-C7-C8=111.04 H15-C7-H14=108.73 C7-C8-N1=103.01 H12-C8-N1=112.92 H12-C8-C7=110.53 H13-C8-N1=109.50 H13-C8-C7=111.43 H13-C8-H12=109.34 C10-C9-N6=111.23 H18-C9-N6=111.12 H18-C9-C10=110.57 H19-C9-N6=107.85 H19-C9-C10=107.00 H19-C9-H18=108.91 N11-C10-C9=103.54 H16-C10-C9=113.31 H16-C10-N11=110.71 H17-C10-C9=110.57 H17-C10-N11=110.71 H17-C10-H16=107.99 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=317.07 N3-Mo2-N1-C36=163.32 N6-Mo2-N1-C8= 21.86 N6-Mo2-N1-C36=228.12 N11-Mo2-N1-C8= 64.18 N11-Mo2-N1-C36=270.43 N35-Mo2-N1-C8=149.61 N35-Mo2-N1-C36=355.87 C36-Mo2-N1-C8=153.74 C50-Mo2-N1-C8=100.22 C50-Mo2-N1-C36=306.47 N63-Mo2-N1-C8=262.68 N63-Mo2-N1-C36=108.94 C64-Mo2-N1-C8=290.98 C64-Mo2-N1-C36=137.24 H78-Mo2-N1-C8=180.24 H78-Mo2-N1-C36= 26.50 C4-N3-Mo2-N1= 87.73 C4-N3-Mo2-N6= 23.30 C4-N3-Mo2-N11=312.66 C4-N3-Mo2-N35=126.62 C4-N3-Mo2-C36= 99.14 C4-N3-Mo2-C50=278.85 C4-N3-Mo2-N63=154.85 C4-N3-Mo2-C64=152.32 C4-N3-Mo2-H78=248.93 C64-N3-Mo2-N1=295.42 C64-N3-Mo2-N6=230.98 C64-N3-Mo2-N11=160.34 C64-N3-Mo2-N35=334.30 C64-N3-Mo2-C36=306.82 C64-N3-Mo2-C50=126.53 C64-N3-Mo2-N63= 2.53 C64-N3-Mo2-H78= 96.61 C5-C4-N3-Mo2=318.31 C5-C4-N3-C64=104.09 H20-C4-N3-Mo2=199.37 H20-C4-N3-C64=345.15 H21-C4-N3-Mo2= 78.19 H21-C4-N3-C64=223.97 N6-C5-C4-N3= 38.61 N6-C5-C4-H20=159.40 N6-C5-C4-H21=280.32 H22-C5-C4-N3=280.26 H22-C5-C4-H20= 41.05 H22-C5-C4-H21=161.97 H23-C5-C4-N3=162.47 H23-C5-C4-H20=283.26 H23-C5-C4-H21= 44.18 C5-N6-Mo2-N1=249.32 C5-N6-Mo2-N3= 3.08 C5-N6-Mo2-N11=100.81 C5-N6-Mo2-N35=201.48 C5-N6-Mo2-C36=227.55 C5-N6-Mo2-C50= 88.22 C5-N6-Mo2-N63=318.20 C5-N6-Mo2-C64=340.86 C5-N6-Mo2-H78= 83.16 C7-N6-Mo2-N1= 8.96 C7-N6-Mo2-N3=122.72 C7-N6-Mo2-N11=220.46 C7-N6-Mo2-N35=321.13 C7-N6-Mo2-C36=347.20 C7-N6-Mo2-C50=207.86 C7-N6-Mo2-N63= 77.84 C7-N6-Mo2-C64=100.51 C7-N6-Mo2-H78=202.80 C9-N6-Mo2-N1=128.83 C9-N6-Mo2-N3=242.59 C9-N6-Mo2-N11=340.33 C9-N6-Mo2-N35= 81.00 C9-N6-Mo2-C36=107.07 C9-N6-Mo2-C50=327.73 C9-N6-Mo2-N63=197.72 C9-N6-Mo2-C64=220.38 C9-N6-Mo2-H78=322.67 Mo2-N6-C5-C4=335.76 Mo2-N6-C5-H22= 93.41 Mo2-N6-C5-H23=212.03 C7-N6-C5-C4=216.48 C7-N6-C5-H22=334.14 C7-N6-C5-H23= 92.76 C9-N6-C5-C4= 92.70 C9-N6-C5-H22=210.35 C9-N6-C5-H23=328.97 C8-C7-N6-Mo2=326.82 C8-C7-N6-C5= 86.47 C8-C7-N6-C9=210.40 H14-C7-N6-Mo2= 83.64 H14-C7-N6-C5=203.29 H14-C7-N6-C9=327.22 H15-C7-N6-Mo2=203.28 H15-C7-N6-C5=322.94 H15-C7-N6-C9= 86.86 C7-C8-N1-Mo2=315.11 C7-C8-N1-C36=101.86 H12-C8-N1-Mo2=195.86 H12-C8-N1-C36=342.61 H13-C8-N1-Mo2= 73.78 H13-C8-N1-C36=220.52 N1-C8-C7-N6= 46.27 N1-C8-C7-H14=288.47 N1-C8-C7-H15=169.95 H12-C8-C7-N6=167.16 H12-C8-C7-H14= 49.36 H12-C8-C7-H15=290.84 H13-C8-C7-N6=288.96 H13-C8-C7-H14=171.16 H13-C8-C7-H15= 52.64 C10-C9-N6-Mo2= 37.87 C10-C9-N6-C5=278.79 C10-C9-N6-C7=156.09 H18-C9-N6-Mo2=161.53 H18-C9-N6-C5= 42.44 H18-C9-N6-C7=279.75 H19-C9-N6-Mo2=280.83 H19-C9-N6-C5=161.74 H19-C9-N6-C7= 39.04 N11-C10-C9-N6=320.67 N11-C10-C9-H18=196.70 N11-C10-C9-H19= 78.23 H16-C10-C9-N6= 80.67 H16-C10-C9-H18=316.69 H16-C10-C9-H19=198.23 H17-C10-C9-N6=202.06 H17-C10-C9-H18= 78.09 H17-C10-C9-H19=319.62 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 140 : : # electrons 275 : : 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 -157.2040841 -0.157204E+03 0.145E-04 0.31 0.0 T 2 -157.2040841 0.173080E-08 0.361E-04 0.31 29.9 T 3 -157.2040841 -0.227450E-08 0.663E-05 0.31 162.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8511682 -23.1615 ... ... ... ... 132 2.0000 -0.4140266 -11.2662 133 2.0000 -0.4110115 -11.1842 134 2.0000 -0.4083696 -11.1123 135 2.0000 -0.4076089 -11.0916 136 2.0000 -0.4049107 -11.0182 137 2.0000 -0.3396162 -9.2414 138 0.9976 -0.3163639 -8.6087 (HOMO) 139 0.0022 -0.3048418 -8.2952 (LUMO) 140 0.0002 -0.3027607 -8.2385 141 0.0000 -0.2972376 -8.0882 142 0.0000 -0.2968870 -8.0787 143 -0.2894205 -7.8755 ... ... ... 250 1.4538888 39.5623 ------------------------------------------------------------- HL-Gap 0.0115221 Eh 0.3135 eV Fermi-level -0.3193219 Eh -8.6892 eV SCC (total) 0 d, 0 h, 0 min, 0.057 sec SCC setup ... 0 min, 0.001 sec ( 2.106%) Dispersion ... 0 min, 0.001 sec ( 1.761%) classical contributions ... 0 min, 0.000 sec ( 0.179%) integral evaluation ... 0 min, 0.006 sec ( 10.176%) iterations ... 0 min, 0.024 sec ( 41.697%) molecular gradient ... 0 min, 0.025 sec ( 43.156%) printout ... 0 min, 0.001 sec ( 0.877%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.276013498185 Eh :: :: total w/o Gsasa/hb -155.237085462015 Eh :: :: gradient norm 0.000651100516 Eh/a0 :: :: HOMO-LUMO gap 0.313532550395 eV :: ::.................................................:: :: SCC energy -157.204084085715 Eh :: :: -> isotropic ES 0.339103045137 Eh :: :: -> anisotropic ES -0.015327034310 Eh :: :: -> anisotropic XC 0.046985908302 Eh :: :: -> dispersion -0.132898515530 Eh :: :: -> Gsolv -0.095078553317 Eh :: :: -> Gelec -0.056150517147 Eh :: :: -> Gsasa -0.043451916042 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.923009088415 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000029 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00065 estimated CPU time 35.35 min estimated wall time 2.95 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 1.75 9.18 15.76 20.06 21.29 25.09 eigval : 30.62 33.37 40.25 42.21 45.78 46.55 eigval : 48.47 66.58 72.57 76.95 89.80 90.30 eigval : 94.65 101.72 105.28 109.49 116.62 119.33 eigval : 123.73 130.60 140.78 147.46 162.92 170.85 eigval : 176.73 180.00 184.78 191.21 191.98 195.56 eigval : 199.83 205.43 219.58 226.14 233.33 240.80 eigval : 248.35 272.61 276.70 288.78 289.29 296.79 eigval : 305.34 311.21 318.32 322.08 324.43 325.93 eigval : 334.72 337.00 349.13 358.89 380.13 393.24 eigval : 408.91 414.84 419.69 432.54 437.62 442.19 eigval : 447.14 448.43 451.61 452.15 473.10 473.40 eigval : 479.34 480.26 495.40 497.90 508.88 525.74 eigval : 540.07 557.42 558.03 559.03 559.17 564.91 eigval : 566.87 595.40 606.05 610.39 621.57 626.95 eigval : 641.72 643.58 658.13 663.59 667.30 681.24 eigval : 700.51 703.78 715.43 716.49 730.32 737.44 eigval : 754.94 783.61 788.50 796.86 816.11 822.88 eigval : 823.59 826.89 828.20 830.14 853.74 864.97 eigval : 886.80 891.22 895.09 899.62 901.56 906.54 eigval : 908.55 911.29 914.23 930.60 950.81 955.40 eigval : 981.41 982.49 984.55 992.58 995.11 996.03 eigval : 1012.12 1026.36 1035.25 1042.88 1049.41 1070.21 eigval : 1072.98 1080.99 1085.87 1097.73 1098.95 1100.09 eigval : 1101.52 1119.07 1127.84 1139.26 1143.23 1149.40 eigval : 1157.43 1161.86 1165.77 1179.49 1181.53 1190.11 eigval : 1193.33 1195.94 1198.22 1211.10 1214.23 1217.69 eigval : 1222.79 1224.73 1228.11 1232.37 1256.93 1261.94 eigval : 1265.33 1268.75 1278.07 1278.98 1289.21 1299.23 eigval : 1301.46 1323.97 1329.46 1329.76 1344.88 1354.69 eigval : 1355.81 1356.84 1359.89 1363.89 1373.04 1386.17 eigval : 1394.22 1394.51 1398.22 1425.14 1439.10 1441.22 eigval : 1442.88 1443.14 1443.51 1444.78 1447.49 1450.42 eigval : 1453.26 1456.60 1457.01 1458.31 1460.48 1465.91 eigval : 1545.25 1548.93 1553.69 1558.36 1566.09 1568.55 eigval : 1572.15 1581.29 1581.74 1623.51 1639.17 1679.27 eigval : 1690.10 1692.31 1700.99 1930.97 2897.57 2917.09 eigval : 2921.14 2925.66 2928.67 2930.81 2932.25 2935.48 eigval : 2940.53 2941.56 2953.61 2968.18 2978.64 2983.92 eigval : 3023.50 3023.73 3026.41 3032.15 3040.28 3041.41 eigval : 3050.61 3054.17 3055.01 3055.94 3090.86 3091.42 eigval : 3105.10 3107.04 3120.18 3120.91 3123.32 3134.24 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8511684 -23.1615 ... ... ... ... 126 2.0000 -0.4298000 -11.6955 127 2.0000 -0.4265098 -11.6059 128 2.0000 -0.4241900 -11.5428 129 2.0000 -0.4198301 -11.4242 130 2.0000 -0.4178032 -11.3690 131 2.0000 -0.4152157 -11.2986 132 2.0000 -0.4140269 -11.2662 133 2.0000 -0.4110115 -11.1842 134 2.0000 -0.4083697 -11.1123 135 2.0000 -0.4076090 -11.0916 136 2.0000 -0.4049108 -11.0182 137 2.0000 -0.3396168 -9.2414 138 0.9976 -0.3163643 -8.6087 (HOMO) 139 0.0022 -0.3048419 -8.2952 (LUMO) 140 0.0002 -0.3027608 -8.2385 141 0.0000 -0.2972377 -8.0882 142 0.0000 -0.2968870 -8.0787 143 -0.2894207 -7.8755 144 -0.2835283 -7.7152 145 -0.2746467 -7.4735 146 -0.2576099 -7.0099 147 -0.2525523 -6.8723 148 -0.2452867 -6.6746 149 -0.2246866 -6.1140 ... ... ... 250 1.4538880 39.5623 ------------------------------------------------------------- HL-Gap 0.0115224 Eh 0.3135 eV Fermi-level -0.3193223 Eh -8.6892 eV # Z covCN q C6AA α(0) 1 7 N 2.775 -0.166 24.594 7.365 2 42 Mo 7.787 0.288 377.847 39.980 3 7 N 2.749 -0.187 25.041 7.432 4 6 C 3.774 0.003 20.558 6.461 5 6 C 3.772 -0.029 21.128 6.550 6 7 N 3.387 -0.082 22.831 7.097 7 6 C 3.779 -0.026 21.064 6.538 8 6 C 3.777 -0.002 20.643 6.473 9 6 C 3.784 -0.027 21.078 6.540 10 6 C 3.780 -0.001 20.613 6.468 11 7 N 2.693 -0.162 24.494 7.350 12 1 H 0.924 0.084 1.940 2.178 13 1 H 0.924 0.081 1.970 2.195 14 1 H 0.924 0.091 1.874 2.141 15 1 H 0.924 0.101 1.772 2.082 16 1 H 0.923 0.084 1.938 2.177 17 1 H 0.924 0.113 1.674 2.023 18 1 H 0.924 0.101 1.779 2.086 19 1 H 0.924 0.095 1.831 2.116 20 1 H 0.924 0.073 2.048 2.238 21 1 H 0.924 0.074 2.042 2.235 22 1 H 0.924 0.091 1.868 2.137 23 1 H 0.924 0.100 1.789 2.092 24 6 C 3.754 -0.146 23.383 6.895 25 6 C 2.819 0.239 23.011 7.860 26 8 O 0.858 -0.392 21.528 6.221 27 6 C 2.967 -0.020 28.511 8.758 28 6 C 2.923 -0.026 28.646 8.777 29 6 C 2.915 -0.042 29.035 8.836 30 6 C 2.789 0.179 24.150 8.050 31 9 F 0.787 -0.224 11.482 4.003 32 6 C 2.972 -0.031 28.769 8.798 33 6 C 2.771 0.296 21.988 7.680 34 8 O 0.857 -0.461 22.938 6.421 35 7 N 2.745 -0.244 26.349 7.624 36 6 C 3.342 0.131 22.794 7.545 37 6 C 2.935 -0.022 28.551 8.763 38 6 C 3.754 -0.147 23.395 6.897 39 6 C 2.818 0.240 22.987 7.856 40 8 O 0.857 -0.404 21.766 6.255 41 6 C 2.966 -0.017 28.434 8.747 42 6 C 2.923 -0.029 28.718 8.788 43 6 C 2.915 -0.047 29.157 8.854 44 6 C 2.786 0.172 24.299 8.074 45 9 F 0.787 -0.225 11.493 4.005 46 6 C 2.972 -0.035 28.866 8.813 47 6 C 2.811 0.286 22.161 7.713 48 8 O 0.857 -0.526 24.361 6.617 49 7 N 1.834 -0.329 29.370 8.031 50 6 C 3.610 0.185 18.108 6.145 51 6 C 2.936 -0.016 28.419 8.743 52 6 C 3.754 -0.148 23.425 6.901 53 6 C 2.818 0.243 22.943 7.848 54 8 O 0.857 -0.391 21.498 6.216 55 6 C 2.967 -0.013 28.327 8.730 56 6 C 2.925 -0.022 28.553 8.763 57 6 C 2.914 -0.039 28.970 8.826 58 6 C 2.788 0.173 24.263 8.069 59 9 F 0.788 -0.219 11.432 3.994 60 6 C 2.969 -0.031 28.780 8.800 61 6 C 2.785 0.297 21.970 7.678 62 8 O 0.858 -0.465 23.030 6.434 63 7 N 2.686 -0.243 26.328 7.621 64 6 C 3.314 0.133 23.284 7.697 65 6 C 2.935 -0.013 28.348 8.732 66 1 H 0.925 0.074 2.041 2.234 67 1 H 0.925 0.084 1.940 2.178 68 1 H 0.925 0.091 1.872 2.140 69 1 H 0.926 0.080 1.977 2.199 70 1 H 0.926 0.080 1.978 2.199 71 1 H 0.924 0.057 2.239 2.340 72 1 H 0.925 0.083 1.949 2.183 73 1 H 0.925 0.083 1.949 2.183 74 1 H 0.925 0.092 1.862 2.134 75 1 H 0.925 0.075 2.036 2.231 76 1 H 0.926 0.086 1.915 2.164 77 1 H 0.926 0.083 1.946 2.182 78 1 H 1.764 0.106 1.718 2.046 79 1 H 0.926 0.064 2.155 2.295 80 1 H 0.925 0.080 1.982 2.201 81 1 H 0.925 0.092 1.860 2.133 82 1 H 0.925 0.085 1.930 2.172 83 1 H 0.926 0.090 1.875 2.141 84 1 H 0.926 0.085 1.929 2.172 85 1 H 0.925 0.047 2.358 2.401 86 1 H 0.926 0.080 1.977 2.199 Mol. C6AA /au·bohr⁶ : 100758.785144 Mol. C8AA /au·bohr⁸ : 2758643.449464 Mol. α(0) /au : 498.160204 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 3.482 -- 36 C 1.469 8 C 0.996 2 Mo 0.752 35 N 0.108 2 42 Mo 5.639 -- 11 N 0.877 1 N 0.752 3 N 0.671 35 N 0.559 63 N 0.524 6 N 0.462 78 H 0.263 50 C 0.239 36 C 0.186 64 C 0.150 49 N 0.128 3 7 N 3.459 -- 64 C 1.497 4 C 1.001 2 Mo 0.671 4 6 C 3.972 -- 3 N 1.001 5 C 0.970 20 H 0.961 21 H 0.946 5 6 C 3.958 -- 6 N 0.971 4 C 0.970 22 H 0.962 23 H 0.956 6 7 N 3.505 -- 7 C 0.977 9 C 0.975 5 C 0.971 2 Mo 0.462 7 6 C 3.957 -- 6 N 0.977 8 C 0.971 14 H 0.957 15 H 0.957 8 6 C 3.970 -- 1 N 0.996 7 C 0.971 12 H 0.959 13 H 0.946 9 6 C 3.960 -- 10 C 0.988 6 N 0.975 18 H 0.955 19 H 0.954 10 6 C 3.961 -- 9 C 0.988 11 N 0.976 16 H 0.938 17 H 0.937 11 7 N 3.495 -- 50 C 1.379 10 C 0.976 2 Mo 0.877 12 1 H 0.992 -- 8 C 0.959 13 1 H 0.991 -- 8 C 0.946 14 1 H 0.991 -- 7 C 0.957 15 1 H 0.988 -- 7 C 0.957 16 1 H 0.991 -- 10 C 0.938 17 1 H 0.984 -- 10 C 0.937 18 1 H 0.988 -- 9 C 0.955 19 1 H 0.990 -- 9 C 0.954 20 1 H 0.993 -- 4 C 0.961 21 1 H 0.991 -- 4 C 0.946 22 1 H 0.991 -- 5 C 0.962 23 1 H 0.989 -- 5 C 0.956 24 6 C 3.990 -- 25 C 1.018 67 H 0.980 68 H 0.953 66 H 0.953 25 6 C 3.916 -- 26 O 1.791 27 C 1.022 24 C 1.018 26 8 O 2.037 -- 25 C 1.791 27 6 C 3.985 -- 37 C 1.388 28 C 1.372 25 C 1.022 28 6 C 3.968 -- 29 C 1.452 27 C 1.372 69 H 0.962 29 6 C 3.984 -- 28 C 1.452 30 C 1.395 70 H 0.963 30 6 C 3.876 -- 29 C 1.395 32 C 1.342 31 F 0.961 31 9 F 1.092 -- 30 C 0.961 32 6 C 3.979 -- 37 C 1.399 30 C 1.342 33 C 0.975 33 6 C 3.924 -- 34 O 1.646 35 N 1.183 32 C 0.975 34 8 O 1.950 -- 33 C 1.646 35 N 0.124 35 7 N 3.389 -- 36 C 1.261 33 C 1.183 2 Mo 0.559 34 O 0.124 1 N 0.108 36 6 C 3.963 -- 1 N 1.469 35 N 1.261 71 H 0.923 2 Mo 0.186 37 6 C 3.983 -- 32 C 1.399 27 C 1.388 72 H 0.939 38 6 C 3.991 -- 39 C 1.015 75 H 0.981 73 H 0.961 74 H 0.948 39 6 C 3.912 -- 40 O 1.799 41 C 1.020 38 C 1.015 40 8 O 2.031 -- 39 C 1.799 41 6 C 3.983 -- 51 C 1.400 42 C 1.368 39 C 1.020 42 6 C 3.952 -- 43 C 1.447 41 C 1.368 76 H 0.961 43 6 C 3.983 -- 42 C 1.447 44 C 1.401 77 H 0.962 44 6 C 3.859 -- 43 C 1.401 46 C 1.331 45 F 0.961 45 9 F 1.089 -- 44 C 0.961 46 6 C 3.973 -- 51 C 1.393 44 C 1.331 47 C 1.012 47 6 C 3.885 -- 48 O 1.585 49 N 1.176 46 C 1.012 48 8 O 1.878 -- 47 C 1.585 49 N 0.118 49 7 N 3.084 -- 50 C 1.476 47 C 1.176 2 Mo 0.128 48 O 0.118 50 6 C 3.878 -- 49 N 1.476 11 N 1.379 78 H 0.652 2 Mo 0.239 51 6 C 3.970 -- 41 C 1.400 46 C 1.393 79 H 0.963 52 6 C 3.990 -- 53 C 1.017 80 H 0.980 82 H 0.960 81 H 0.946 53 6 C 3.916 -- 54 O 1.809 52 C 1.017 55 C 1.013 54 8 O 2.043 -- 53 C 1.809 55 6 C 3.986 -- 65 C 1.394 56 C 1.382 53 C 1.013 56 6 C 3.980 -- 57 C 1.447 55 C 1.382 83 H 0.960 60 C 0.100 57 6 C 3.984 -- 56 C 1.447 58 C 1.399 84 H 0.960 65 C 0.103 58 6 C 3.866 -- 57 C 1.399 60 C 1.349 59 F 0.926 59 9 F 1.133 -- 58 C 0.926 60 6 C 3.984 -- 65 C 1.407 58 C 1.349 61 C 0.972 56 C 0.100 61 6 C 3.948 -- 62 O 1.647 63 N 1.214 60 C 0.972 62 8 O 1.975 -- 61 C 1.647 63 N 0.136 63 7 N 3.389 -- 64 C 1.260 61 C 1.214 2 Mo 0.524 62 O 0.136 64 6 C 3.947 -- 3 N 1.497 63 N 1.260 85 H 0.931 2 Mo 0.150 65 6 C 3.981 -- 60 C 1.407 55 C 1.394 86 H 0.961 57 C 0.103 66 1 H 0.994 -- 24 C 0.953 67 1 H 0.993 -- 24 C 0.980 68 1 H 0.991 -- 24 C 0.953 69 1 H 0.993 -- 28 C 0.962 70 1 H 0.993 -- 29 C 0.963 71 1 H 0.995 -- 36 C 0.923 72 1 H 0.993 -- 37 C 0.939 73 1 H 0.993 -- 38 C 0.961 74 1 H 0.991 -- 38 C 0.948 75 1 H 0.994 -- 38 C 0.981 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.987 -- 50 C 0.652 2 Mo 0.263 79 1 H 0.996 -- 51 C 0.963 80 1 H 0.993 -- 52 C 0.980 81 1 H 0.991 -- 52 C 0.946 82 1 H 0.993 -- 52 C 0.960 83 1 H 0.991 -- 56 C 0.960 84 1 H 0.992 -- 57 C 0.960 85 1 H 0.996 -- 64 C 0.931 86 1 H 0.993 -- 65 C 0.961 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.636 0.130 1.562 full: 5.904 0.466 1.555 15.562 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -162.244 60.661 91.266 84.984 -10.754 70.978 q+dip: -154.434 47.925 89.617 78.616 -2.970 64.817 full: -152.197 43.027 88.227 75.133 0.045 63.970 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 812.6468872 center of mass at/Å : -6.0541318 3.0038529 3.4415694 moments of inertia/u·Å² : 0.6078486E+04 0.1350666E+05 0.1568141E+05 rotational constants/cm⁻¹ : 0.2773328E-02 0.1248097E-02 0.1075007E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0137929 2 42 Mo 3 7 N 2.0356248 3 7 N 4 6 C 1.4293554 5 6 C 6 7 N 1.4811466 6 7 N 7 6 C 1.4758105 1 7 N 8 6 C 1.4308150 7 6 C 8 6 C 1.5453832 6 7 N 9 6 C 1.4754743 9 6 C 10 6 C 1.5351935 2 42 Mo 11 7 N 1.9140237 10 6 C 11 7 N 1.4322261 8 6 C 12 1 H 1.0957012 8 6 C 13 1 H 1.0960352 7 6 C 14 1 H 1.0926838 7 6 C 15 1 H 1.0946056 10 6 C 16 1 H 1.0980752 10 6 C 17 1 H 1.0966706 9 6 C 18 1 H 1.0953959 9 6 C 19 1 H 1.0927684 4 6 C 20 1 H 1.0969848 4 6 C 21 1 H 1.0956436 5 6 C 22 1 H 1.0920946 5 6 C 23 1 H 1.0945430 25 6 C 26 8 O 1.2158591 27 6 C 28 6 C 1.3956857 28 6 C 29 6 C 1.3818154 29 6 C 30 6 C 1.3831502 30 6 C 32 6 C 1.3931221 33 6 C 34 8 O 1.2247472 2 42 Mo 35 7 N 2.1690751 (max) 33 6 C 35 7 N 1.3607576 1 7 N 36 6 C 1.3031304 35 7 N 36 6 C 1.3445732 27 6 C 37 6 C 1.3938124 32 6 C 37 6 C 1.3884780 39 6 C 40 8 O 1.2159467 41 6 C 42 6 C 1.3969737 42 6 C 43 6 C 1.3831661 43 6 C 44 6 C 1.3834202 44 6 C 46 6 C 1.3961826 47 6 C 48 8 O 1.2358165 47 6 C 49 7 N 1.3630463 11 7 N 50 6 C 1.2996837 49 7 N 50 6 C 1.2841973 41 6 C 51 6 C 1.3915164 46 6 C 51 6 C 1.3908055 53 6 C 54 8 O 1.2141615 55 6 C 56 6 C 1.3946637 56 6 C 57 6 C 1.3829180 57 6 C 58 6 C 1.3830978 58 6 C 60 6 C 1.3910333 61 6 C 62 8 O 1.2248473 61 6 C 63 7 N 1.3556136 3 7 N 64 6 C 1.2951387 63 7 N 64 6 C 1.3445227 55 6 C 65 6 C 1.3925831 60 6 C 65 6 C 1.3882946 24 6 C 66 1 H 1.0878720 24 6 C 67 1 H 1.0869079 24 6 C 68 1 H 1.0874899 28 6 C 69 1 H 1.0774279 29 6 C 70 1 H 1.0787023 36 6 C 71 1 H 1.0915121 37 6 C 72 1 H 1.0830865 38 6 C 73 1 H 1.0867492 38 6 C 74 1 H 1.0881352 38 6 C 75 1 H 1.0872096 42 6 C 76 1 H 1.0769802 (min) 43 6 C 77 1 H 1.0787666 2 42 Mo 78 1 H 1.8346180 50 6 C 78 1 H 1.1935978 51 6 C 79 1 H 1.0805793 52 6 C 80 1 H 1.0870736 52 6 C 81 1 H 1.0881308 52 6 C 82 1 H 1.0868226 56 6 C 83 1 H 1.0771796 57 6 C 84 1 H 1.0774717 64 6 C 85 1 H 1.0892165 65 6 C 86 1 H 1.0806213 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0912950 1.1935978 1.0769802 6 C 6 C 20 1.4045648 1.5453832 1.3818154 6 C 7 N 15 1.3783661 1.4811466 1.2841973 6 C 8 O 6 1.2218964 1.2358165 1.2141615 1 H 42 Mo 1 1.8346180 1.8346180 1.8346180 7 N 42 Mo 4 2.0331291 2.1690751 1.9140237 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 1.75 9.18 15.76 20.06 21.29 25.09 eigval : 30.62 33.37 40.25 42.21 45.78 46.55 eigval : 48.47 66.58 72.57 76.95 89.80 90.30 eigval : 94.65 101.72 105.28 109.49 116.62 119.33 eigval : 123.73 130.60 140.78 147.46 162.92 170.85 eigval : 176.73 180.00 184.78 191.21 191.98 195.56 eigval : 199.83 205.43 219.58 226.14 233.33 240.80 eigval : 248.35 272.61 276.70 288.78 289.29 296.79 eigval : 305.34 311.21 318.32 322.08 324.43 325.93 eigval : 334.72 337.00 349.13 358.89 380.13 393.24 eigval : 408.91 414.84 419.69 432.54 437.62 442.19 eigval : 447.14 448.43 451.61 452.15 473.10 473.40 eigval : 479.34 480.26 495.40 497.90 508.88 525.74 eigval : 540.07 557.42 558.03 559.03 559.17 564.91 eigval : 566.87 595.40 606.05 610.39 621.57 626.95 eigval : 641.72 643.58 658.13 663.59 667.30 681.24 eigval : 700.51 703.78 715.43 716.49 730.32 737.44 eigval : 754.94 783.61 788.50 796.86 816.11 822.88 eigval : 823.59 826.89 828.20 830.14 853.74 864.97 eigval : 886.80 891.22 895.09 899.62 901.56 906.54 eigval : 908.55 911.29 914.23 930.60 950.81 955.40 eigval : 981.41 982.49 984.55 992.58 995.11 996.03 eigval : 1012.12 1026.36 1035.25 1042.88 1049.41 1070.21 eigval : 1072.98 1080.99 1085.87 1097.73 1098.95 1100.09 eigval : 1101.52 1119.07 1127.84 1139.26 1143.23 1149.40 eigval : 1157.43 1161.86 1165.77 1179.49 1181.53 1190.11 eigval : 1193.33 1195.94 1198.22 1211.10 1214.23 1217.69 eigval : 1222.79 1224.73 1228.11 1232.37 1256.93 1261.94 eigval : 1265.33 1268.75 1278.07 1278.98 1289.21 1299.23 eigval : 1301.46 1323.97 1329.46 1329.76 1344.88 1354.69 eigval : 1355.81 1356.84 1359.89 1363.89 1373.04 1386.17 eigval : 1394.22 1394.51 1398.22 1425.14 1439.10 1441.22 eigval : 1442.88 1443.14 1443.51 1444.78 1447.49 1450.42 eigval : 1453.26 1456.60 1457.01 1458.31 1460.48 1465.91 eigval : 1545.25 1548.93 1553.69 1558.36 1566.09 1568.55 eigval : 1572.15 1581.29 1581.74 1623.51 1639.17 1679.27 eigval : 1690.10 1692.31 1700.99 1930.97 2897.57 2917.09 eigval : 2921.14 2925.66 2928.67 2930.81 2932.25 2935.48 eigval : 2940.53 2941.56 2953.61 2968.18 2978.64 2983.92 eigval : 3023.50 3023.73 3026.41 3032.15 3040.28 3041.41 eigval : 3050.61 3054.17 3055.01 3055.94 3090.86 3091.42 eigval : 3105.10 3107.04 3120.18 3120.91 3123.32 3134.24 reduced masses (amu) 1: 16.29 2: 14.48 3: 19.60 4: 19.03 5: 18.58 6: 22.11 7: 13.53 8: 13.33 9: 15.61 10: 14.31 11: 14.75 12: 13.35 13: 12.90 14: 13.57 15: 12.90 16: 17.72 17: 12.28 18: 18.18 19: 12.30 20: 14.36 21: 16.23 22: 13.19 23: 17.96 24: 14.59 25: 14.78 26: 15.98 27: 14.89 28: 17.28 29: 14.77 30: 18.88 31: 14.84 32: 25.27 33: 18.08 34: 20.56 35: 15.72 36: 18.99 37: 27.89 38: 18.03 39: 9.05 40: 9.12 41: 10.34 42: 12.63 43: 4.11 44: 14.92 45: 16.83 46: 10.95 47: 17.24 48: 21.47 49: 13.30 50: 14.30 51: 13.56 52: 13.54 53: 13.30 54: 14.07 55: 16.56 56: 14.74 57: 12.14 58: 12.90 59: 13.03 60: 12.74 61: 12.74 62: 13.62 63: 13.84 64: 14.65 65: 15.54 66: 18.58 67: 10.79 68: 10.93 69: 14.68 70: 11.43 71: 14.23 72: 12.37 73: 11.28 74: 13.51 75: 13.85 76: 12.68 77: 11.53 78: 10.85 79: 10.74 80: 10.93 81: 20.21 82: 12.03 83: 12.46 84: 15.18 85: 11.26 86: 12.40 87: 12.04 88: 11.76 89: 11.58 90: 11.68 91: 10.32 92: 10.81 93: 10.48 94: 11.31 95: 11.49 96: 12.11 97: 11.50 98: 11.52 99: 10.95 100: 11.09 101: 11.15 102: 11.97 103: 11.96 104: 11.59 105: 11.85 106: 12.09 107: 11.88 108: 12.39 109: 5.24 110: 5.76 111: 6.56 112: 5.71 113: 12.14 114: 9.72 115: 6.76 116: 11.92 117: 4.14 118: 4.19 119: 6.23 120: 6.72 121: 3.33 122: 3.71 123: 5.39 124: 9.31 125: 10.97 126: 4.11 127: 10.64 128: 3.88 129: 3.91 130: 9.08 131: 8.87 132: 8.39 133: 6.27 134: 6.26 135: 6.07 136: 6.60 137: 6.52 138: 6.71 139: 9.74 140: 8.35 141: 6.47 142: 8.24 143: 8.70 144: 10.66 145: 10.91 146: 8.19 147: 8.57 148: 7.22 149: 7.85 150: 7.29 151: 7.51 152: 7.09 153: 7.44 154: 5.81 155: 6.16 156: 5.59 157: 5.64 158: 5.69 159: 5.20 160: 5.23 161: 5.75 162: 7.12 163: 5.29 164: 7.06 165: 6.52 166: 8.13 167: 9.81 168: 5.71 169: 5.93 170: 4.38 171: 5.07 172: 7.64 173: 4.42 174: 11.35 175: 11.46 176: 10.71 177: 4.18 178: 4.69 179: 4.10 180: 6.64 181: 7.83 182: 11.95 183: 11.90 184: 11.91 185: 3.16 186: 3.50 187: 3.37 188: 3.32 189: 10.35 190: 4.72 191: 12.24 192: 5.28 193: 10.78 194: 10.17 195: 10.79 196: 1.93 197: 2.00 198: 2.56 199: 2.51 200: 2.05 201: 2.02 202: 1.68 203: 2.52 204: 1.69 205: 1.99 206: 8.01 207: 3.19 208: 9.27 209: 9.04 210: 1.95 211: 12.51 212: 11.77 213: 11.74 214: 11.86 215: 11.69 216: 11.77 217: 12.04 218: 12.62 219: 12.65 220: 13.37 221: 13.37 222: 12.70 223: 13.28 224: 13.26 225: 13.33 226: 1.51 227: 1.84 228: 1.90 229: 1.82 230: 1.74 231: 1.56 232: 1.72 233: 1.65 234: 1.63 235: 1.73 236: 1.75 237: 1.76 238: 1.77 239: 1.73 240: 1.75 241: 1.78 242: 1.78 243: 1.87 244: 1.50 245: 1.56 246: 1.58 247: 1.82 248: 1.81 249: 1.83 250: 1.79 251: 1.83 252: 1.82 253: 1.82 254: 1.81 255: 1.81 256: 1.87 257: 1.86 258: 1.87 IR intensities (km·mol⁻¹) 1: 0.67 2: 0.12 3: 1.30 4: 0.38 5: 0.44 6: 0.67 7: 0.75 8: 0.09 9: 0.71 10: 5.28 11: 1.10 12: 1.30 13: 12.55 14: 4.83 15: 5.43 16: 4.72 17: 3.34 18: 1.03 19: 10.08 20: 0.98 21: 0.80 22: 3.58 23: 4.69 24: 10.19 25: 2.45 26: 2.99 27: 11.05 28: 1.58 29: 5.03 30: 2.72 31: 3.85 32: 14.94 33: 0.92 34: 39.12 35: 0.16 36: 4.28 37: 13.04 38: 7.77 39: 7.83 40: 1.30 41: 2.20 42: 1.71 43: 1.75 44: 4.27 45: 5.25 46: 18.70 47: 0.75 48: 16.18 49: 9.04 50: 21.64 51: 19.76 52: 3.48 53: 5.00 54: 8.96 55: 3.58 56: 11.61 57: 9.25 58: 0.79 59: 1.12 60: 8.55 61: 2.18 62: 14.75 63: 15.28 64: 6.14 65: 26.41 66: 12.51 67: 2.28 68: 2.90 69: 13.02 70: 33.79 71: 3.84 72: 17.90 73: 3.63 74: 0.72 75: 5.48 76: 28.79 77: 4.72 78: 31.92 79: 20.89 80: 18.61 81: 10.90 82: 4.23 83: 34.25 84: 4.01 85: 9.90 86: 23.77 87: 62.79 88: 76.78 89: 68.23 90: 15.10 91: 28.31 92: 4.65 93: 21.29 94: 7.34 95: 7.77 96: 61.65 97: 6.81 98: 13.92 99: 2.71 100: 10.04 101: 6.78 102: 1.98 103: 10.29 104: 31.41 105: 8.68 106: 20.20 107: 30.32 108: 12.89 109: 7.26 110: 6.12 111: 67.90 112: 11.32 113: 8.19 114: 61.51 115: 34.45 116: 49.36 117: 35.56 118: 34.37 119: 28.13 120: 24.00 121: 6.36 122: 12.06 123: 12.66 124: 17.81 125: 2.00 126: 1.37 127: 10.28 128: 1.75 129: 0.48 130:100.59 131: 7.35 132: 14.69 133: 41.15 134: 33.52 135: 16.89 136: 52.54 137: 56.73 138: 81.48 139: 40.11 140: 76.91 141: 15.64 142: 47.77 143: 22.89 144: 70.78 145: 67.69 146: 10.92 147: 40.15 148: 18.30 149: 37.27 150: 74.86 151: 10.34 152: 21.36 153:150.90 154: 23.27 155: 36.96 156: 18.54 157: 4.84 158: 22.55 159: 96.22 160:103.51 161: 49.84 162:131.10 163:157.33 164:245.62 165:223.85 166: 33.21 167:140.98 168: 28.90 169:255.02 170: 22.51 171: 31.94 172:533.63 173: 50.93 174:359.84 175:383.05 176: 40.22 177: 3.39 178: 59.34 179: 38.54 180:148.96 181:142.83 182: 2.25 183: 1.29 184: 13.26 185: 14.38 186:128.58 187:127.67 188:101.13 189:379.24 190:134.37 191:755.29 192: 33.52 193: 8.66 194: 53.89 195: 16.86 196: 2.71 197: 14.17 198: 22.25 199: 21.02 200: 29.14 201: 3.84 202: 18.54 203: 20.03 204: 14.85 205: 21.24 206: 13.16 207: 38.79 208: 27.37 209: 13.49 210: 8.78 211:136.08 212:123.47 213:184.95 214:362.16 215:121.22 216:134.69 217:173.86 218:324.71 219:714.11 220:****** 221:****** 222: 48.64 223:625.66 224:237.54 225:476.71 226:153.13 227: 9.60 228: 66.37 229: 11.16 230: 17.88 231: 29.37 232: 28.11 233: 20.37 234: 5.21 235: 11.04 236: 62.30 237: 13.12 238: 5.70 239: 10.26 240: 8.46 241: 2.23 242: 3.81 243: 3.14 244: 20.52 245: 1.90 246: 4.49 247: 1.26 248: 32.76 249: 65.22 250: 13.24 251: 2.06 252: 6.11 253: 8.88 254: 2.63 255: 0.60 256: 14.87 257: 0.77 258: 0.83 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 252 : : # 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 1.75 -3.42152 ( 0.00%) -2.04963 (100.00%) -2.04964 2 9.18 -2.43932 ( 0.11%) -1.55871 ( 99.89%) -1.55970 3 15.76 -2.11914 ( 0.98%) -1.39859 ( 99.02%) -1.40563 4 20.06 -1.97619 ( 2.53%) -1.32708 ( 97.47%) -1.34347 5 21.29 -1.94092 ( 3.18%) -1.30943 ( 96.82%) -1.32953 6 25.09 -1.84377 ( 5.96%) -1.26080 ( 94.04%) -1.29556 7 30.62 -1.72603 ( 12.32%) -1.20185 ( 87.68%) -1.26645 8 33.37 -1.67514 ( 16.55%) -1.17636 ( 83.45%) -1.25891 9 40.25 -1.56432 ( 29.57%) -1.12080 ( 70.43%) -1.25197 10 42.21 -1.53623 ( 33.68%) -1.10671 ( 66.32%) -1.25139 11 45.78 -1.48830 ( 41.28%) -1.08265 ( 58.72%) -1.25008 12 46.55 -1.47846 ( 42.90%) -1.07772 ( 57.10%) -1.24964 13 48.47 -1.45465 ( 46.89%) -1.06576 ( 53.11%) -1.24812 14 66.58 -1.26772 ( 75.87%) -0.97170 ( 24.13%) -1.19629 15 72.57 -1.21717 ( 81.61%) -0.94619 ( 18.39%) -1.16734 16 76.95 -1.18280 ( 84.87%) -0.92881 ( 15.13%) -1.14438 17 89.80 -1.09257 ( 91.23%) -0.88309 ( 8.77%) -1.07420 18 90.30 -1.08928 ( 91.41%) -0.88142 ( 8.59%) -1.07142 19 94.65 -1.06190 ( 92.77%) -0.86750 ( 7.23%) -1.04785 20 101.72 -1.01997 ( 94.49%) -0.84614 ( 5.51%) -1.01039 21 105.28 -1.00001 ( 95.16%) -0.83595 ( 4.84%) -0.99207 22 109.49 -0.97732 ( 95.83%) -0.82435 ( 4.17%) -0.97094 23 116.62 -0.94086 ( 96.73%) -0.80567 ( 3.27%) -0.93644 24 119.33 -0.92759 ( 97.01%) -0.79885 ( 2.99%) -0.92374 25 123.73 -0.90675 ( 97.40%) -0.78813 ( 2.60%) -0.90367 26 130.60 -0.87574 ( 97.90%) -0.77213 ( 2.10%) -0.87356 27 140.78 -0.83281 ( 98.43%) -0.74989 ( 1.57%) -0.83151 28 147.46 -0.80643 ( 98.70%) -0.73616 ( 1.30%) -0.80552 29 162.92 -0.75004 ( 99.12%) -0.70662 ( 0.88%) -0.74966 30 170.85 -0.72333 ( 99.27%) -0.69253 ( 0.73%) -0.72310 31 176.73 -0.70442 ( 99.36%) -0.68250 ( 0.64%) -0.70428 32 180.00 -0.69421 ( 99.41%) -0.67708 ( 0.59%) -0.69411 33 184.78 -0.67964 ( 99.47%) -0.66931 ( 0.53%) -0.67958 34 191.21 -0.66071 ( 99.53%) -0.65918 ( 0.47%) -0.66070 35 191.98 -0.65851 ( 99.54%) -0.65800 ( 0.46%) -0.65850 36 195.56 -0.64833 ( 99.57%) -0.65253 ( 0.43%) -0.64835 37 199.83 -0.63646 ( 99.61%) -0.64613 ( 0.39%) -0.63650 38 205.43 -0.62131 ( 99.65%) -0.63793 ( 0.35%) -0.62137 39 219.58 -0.58512 ( 99.73%) -0.61819 ( 0.27%) -0.58521 40 226.14 -0.56928 ( 99.76%) -0.60948 ( 0.24%) -0.56938 41 233.33 -0.55252 ( 99.79%) -0.60021 ( 0.21%) -0.55262 42 240.80 -0.53575 ( 99.81%) -0.59087 ( 0.19%) -0.53585 43 248.35 -0.51945 ( 99.84%) -0.58173 ( 0.16%) -0.51956 44 272.61 -0.47096 ( 99.89%) -0.55412 ( 0.11%) -0.47106 45 276.70 -0.46331 ( 99.89%) -0.54970 ( 0.11%) -0.46340 46 288.78 -0.44159 ( 99.91%) -0.53705 ( 0.09%) -0.44168 47 289.29 -0.44070 ( 99.91%) -0.53652 ( 0.09%) -0.44078 48 296.79 -0.42783 ( 99.92%) -0.52894 ( 0.08%) -0.42791 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.388E+26 30338.201 175.197 194.856 ROT 0.867E+08 888.752 2.981 39.303 INT 0.336E+34 31226.954 178.178 234.159 TR 0.224E+29 1481.254 4.968 45.942 TOT 32708.2077 183.1464 280.1017 1171.9454 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.521238E-01 0.676737E+00 0.133085E+00 0.543651E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -154.732362169907 Eh :: ::.................................................:: :: total energy -155.276013501927 Eh :: :: zero point energy 0.624612825014 Eh :: :: G(RRHO) w/o ZPVE -0.080961492994 Eh :: :: G(RRHO) contrib. 0.543651332020 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -155.276013501927 Eh | | TOTAL ENTHALPY -154.599276830111 Eh | | TOTAL FREE ENERGY -154.732362169907 Eh | | GRADIENT NORM 0.000651251016 Eh/α | | HOMO-LUMO GAP 0.313540583298 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:24.503 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.115 sec * cpu-time: 0 d, 0 h, 4 min, 42.258 sec * ratio c/w: 11.705 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.195 sec * cpu-time: 0 d, 0 h, 0 min, 2.278 sec * ratio c/w: 11.670 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.260 sec * cpu-time: 0 d, 0 h, 1 min, 51.066 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.345 sec * cpu-time: 0 d, 0 h, 2 min, 46.465 sec * ratio c/w: 11.605 speedup