----------------------------------------------------------- | ===================== | | 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 09:44:13.055 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111 # atoms in fragment 1/2: 127 1 fragment masses (1/2) : 846.01 1.01 CMA distance (Bohr) : 9.188 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 296 : : # atomic orbitals 295 : : # shells 183 : : # electrons 311 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -173.0424569 -0.173042E+03 0.653E-05 1.02 0.0 T 2 -173.0424569 0.672742E-10 0.144E-04 1.02 61.4 T 3 -173.0424569 -0.975717E-10 0.193E-05 1.02 458.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7685220 -20.9125 ... ... ... ... 150 2.0000 -0.4315571 -11.7433 151 2.0000 -0.4287697 -11.6674 152 2.0000 -0.4224990 -11.4968 153 2.0000 -0.4084055 -11.1133 154 2.0000 -0.3973322 -10.8120 155 2.0000 -0.3853257 -10.4852 156 1.0000 -0.3416952 -9.2980 (HOMO) 157 -0.3042068 -8.2779 (LUMO) 158 -0.2530006 -6.8845 159 -0.2428866 -6.6093 160 -0.2406598 -6.5487 161 -0.2326301 -6.3302 ... ... ... 295 2.0959201 57.0329 ------------------------------------------------------------- HL-Gap 0.0374885 Eh 1.0201 eV Fermi-level -0.3432307 Eh -9.3398 eV SCC (total) 0 d, 0 h, 0 min, 0.203 sec SCC setup ... 0 min, 0.005 sec ( 2.507%) Dispersion ... 0 min, 0.005 sec ( 2.342%) classical contributions ... 0 min, 0.001 sec ( 0.247%) integral evaluation ... 0 min, 0.019 sec ( 9.183%) iterations ... 0 min, 0.057 sec ( 28.208%) molecular gradient ... 0 min, 0.115 sec ( 56.592%) printout ... 0 min, 0.002 sec ( 0.902%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.146094683091 Eh :: :: total w/o Gsasa/hb -171.101999752407 Eh :: :: gradient norm 0.095422268908 Eh/a0 :: :: HOMO-LUMO gap 1.020113412473 eV :: ::.................................................:: :: SCC energy -173.042456914249 Eh :: :: -> isotropic ES 0.312189110152 Eh :: :: -> anisotropic ES 0.003250544361 Eh :: :: -> anisotropic XC 0.068611206606 Eh :: :: -> dispersion -0.160526112339 Eh :: :: -> Gsolv -0.100648326913 Eh :: :: -> Gelec -0.056553396229 Eh :: :: -> Gsasa -0.048618810556 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.886732556032 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999998347083 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 384 : : ANC micro-cycles 20 : : degrees of freedom 378 : :.................................................: : 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 9.9930430795541619E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010042 0.010105 0.010191 0.010235 0.010321 0.010354 0.010420 0.010591 0.010720 0.010760 Highest eigenvalues 2.006772 2.076188 2.077188 2.405789 2.414134 2.419628 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -173.0424569 -0.173042E+03 0.290E-05 1.02 0.0 T 2 -173.0424569 0.160014E-10 0.629E-05 1.02 140.6 T 3 -173.0424569 -0.229932E-10 0.868E-06 1.02 1018.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.114 sec * total energy : -171.1460947 Eh change -0.2955858E-11 Eh gradient norm : 0.0954222 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3835813 α lambda -0.2047364E-01 maximum displ.: 0.0910772 α in ANC's #150, #53, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -173.1354905 -0.173135E+03 0.163E-01 1.11 0.0 T 2 -173.1354618 0.287170E-04 0.238E-01 1.12 1.0 T 3 -173.1358094 -0.347586E-03 0.870E-02 1.12 1.0 T 4 -173.1356861 0.123329E-03 0.571E-02 1.11 1.0 T 5 -173.1358245 -0.138432E-03 0.334E-02 1.12 1.0 T 6 -173.1358309 -0.638524E-05 0.917E-03 1.12 1.0 T 7 -173.1358346 -0.366106E-05 0.353E-03 1.12 2.5 T 8 -173.1358349 -0.383404E-06 0.407E-03 1.12 2.2 T 9 -173.1358351 -0.144234E-06 0.127E-03 1.12 7.0 T 10 -173.1358351 -0.252512E-07 0.546E-04 1.12 16.2 T 11 -173.1358351 0.732427E-10 0.710E-04 1.12 12.5 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.114 sec * total energy : -171.1597960 Eh change -0.1370129E-01 Eh gradient norm : 0.0354060 Eh/α predicted -0.1174534E-01 ( -14.28%) displ. norm : 0.3869321 α lambda -0.6186647E-02 maximum displ.: 0.1204820 α in ANC's #53, #37, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -173.1845671 -0.173185E+03 0.115E-01 1.18 0.0 T 2 -173.1844773 0.898460E-04 0.210E-01 1.18 1.0 T 3 -173.1847049 -0.227572E-03 0.482E-02 1.18 1.0 T 4 -173.1846697 0.351968E-04 0.379E-02 1.17 1.0 T 5 -173.1847117 -0.420885E-04 0.185E-02 1.18 1.0 T 6 -173.1847131 -0.139991E-05 0.711E-03 1.18 1.2 T 7 -173.1847143 -0.114683E-05 0.267E-03 1.18 3.3 T 8 -173.1847144 -0.904660E-07 0.176E-03 1.18 5.0 T 9 -173.1847144 -0.400746E-08 0.127E-03 1.18 6.9 T 10 -173.1847144 -0.253575E-07 0.341E-04 1.18 25.9 T 11 -173.1847144 -0.410182E-09 0.299E-04 1.18 29.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.114 sec * total energy : -171.1636504 Eh change -0.3854421E-02 Eh gradient norm : 0.0140860 Eh/α predicted -0.3556446E-02 ( -7.73%) displ. norm : 0.3482733 α lambda -0.1988675E-02 maximum displ.: 0.1041594 α in ANC's #53, #37, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -173.1919667 -0.173192E+03 0.927E-02 1.25 0.0 T 2 -173.1918702 0.965660E-04 0.199E-01 1.25 1.0 T 3 -173.1920267 -0.156552E-03 0.270E-02 1.25 1.0 T 4 -173.1920220 0.469614E-05 0.271E-02 1.25 1.0 T 5 -173.1920281 -0.611915E-05 0.120E-02 1.25 1.0 T 6 -173.1920293 -0.112000E-05 0.285E-03 1.25 3.1 T 7 -173.1920295 -0.256976E-06 0.178E-03 1.25 5.0 T 8 -173.1920296 -0.119190E-06 0.697E-04 1.25 12.7 T 9 -173.1920296 0.467654E-08 0.748E-04 1.25 11.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.114 sec * total energy : -171.1648720 Eh change -0.1221620E-02 Eh gradient norm : 0.0111409 Eh/α predicted -0.1115152E-02 ( -8.72%) displ. norm : 0.3599366 α lambda -0.1289442E-02 maximum displ.: 0.1252335 α in ANC's #27, #53, #31, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -173.1892835 -0.173189E+03 0.854E-02 1.27 0.0 T 2 -173.1891896 0.938727E-04 0.171E-01 1.27 1.0 T 3 -173.1893371 -0.147441E-03 0.287E-02 1.27 1.0 T 4 -173.1893344 0.262140E-05 0.266E-02 1.27 1.0 T 5 -173.1893389 -0.442467E-05 0.126E-02 1.27 1.0 T 6 -173.1893400 -0.117290E-05 0.239E-03 1.27 3.7 T 7 -173.1893401 -0.358276E-07 0.234E-03 1.27 3.8 T 8 -173.1893401 -0.261484E-07 0.933E-04 1.27 9.5 T 9 -173.1893401 -0.455492E-08 0.589E-04 1.27 15.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.115 sec * total energy : -171.1654657 Eh change -0.5937267E-03 Eh gradient norm : 0.0154524 Eh/α predicted -0.7282493E-03 ( 22.66%) displ. norm : 0.1950942 α lambda -0.6369270E-03 maximum displ.: 0.0650593 α in ANC's #27, #17, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -173.1877807 -0.173188E+03 0.327E-02 1.29 0.0 T 2 -173.1877760 0.471269E-05 0.563E-02 1.29 1.0 T 3 -173.1877889 -0.128831E-04 0.130E-02 1.29 1.0 T 4 -173.1877880 0.844648E-06 0.127E-02 1.29 1.0 T 5 -173.1877892 -0.113386E-05 0.602E-03 1.29 1.5 T 6 -173.1877894 -0.259181E-06 0.118E-03 1.29 7.5 T 7 -173.1877894 -0.641813E-08 0.114E-03 1.29 7.7 T 8 -173.1877894 -0.866191E-08 0.332E-04 1.29 26.6 T 9 -173.1877894 -0.100633E-08 0.233E-04 1.29 37.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.114 sec * total energy : -171.1658752 Eh change -0.4094066E-03 Eh gradient norm : 0.0065644 Eh/α predicted -0.3305858E-03 ( -19.25%) displ. norm : 0.2354751 α lambda -0.3676313E-03 maximum displ.: 0.0788703 α in ANC's #12, #20, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -173.1868972 -0.173187E+03 0.397E-02 1.30 0.0 T 2 -173.1868804 0.168213E-04 0.781E-02 1.31 1.0 T 3 -173.1869048 -0.244144E-04 0.138E-02 1.31 1.0 T 4 -173.1869041 0.694000E-06 0.155E-02 1.31 1.0 T 5 -173.1869052 -0.104435E-05 0.341E-03 1.31 2.6 T 6 -173.1869053 -0.749172E-07 0.202E-03 1.31 4.4 T 7 -173.1869053 -0.631219E-07 0.768E-04 1.31 11.5 T 8 -173.1869053 0.151340E-08 0.416E-04 1.31 21.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.114 sec * total energy : -171.1661388 Eh change -0.2636075E-03 Eh gradient norm : 0.0047044 Eh/α predicted -0.1940101E-03 ( -26.40%) displ. norm : 0.2831673 α lambda -0.2914531E-03 maximum displ.: 0.1059826 α in ANC's #12, #20, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -173.1881461 -0.173188E+03 0.392E-02 1.32 0.0 T 2 -173.1881360 0.100673E-04 0.687E-02 1.32 1.0 T 3 -173.1881535 -0.174966E-04 0.163E-02 1.32 1.0 T 4 -173.1881531 0.380402E-06 0.144E-02 1.32 1.0 T 5 -173.1881541 -0.931783E-06 0.476E-03 1.32 1.9 T 6 -173.1881542 -0.157080E-06 0.159E-03 1.32 5.5 T 7 -173.1881543 -0.321944E-07 0.102E-03 1.32 8.6 T 8 -173.1881543 -0.981100E-08 0.392E-04 1.32 22.6 T 9 -173.1881543 0.273076E-08 0.328E-04 1.32 26.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.115 sec * total energy : -171.1663463 Eh change -0.2075861E-03 Eh gradient norm : 0.0043727 Eh/α predicted -0.1574143E-03 ( -24.17%) displ. norm : 0.2725328 α lambda -0.1979204E-03 maximum displ.: 0.1098394 α in ANC's #12, #7, #19, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -173.1896729 -0.173190E+03 0.360E-02 1.32 0.0 T 2 -173.1896625 0.104169E-04 0.640E-02 1.33 1.0 T 3 -173.1896783 -0.157586E-04 0.146E-02 1.33 1.0 T 4 -173.1896776 0.624486E-06 0.140E-02 1.32 1.0 T 5 -173.1896786 -0.993432E-06 0.424E-03 1.33 2.1 T 6 -173.1896788 -0.163448E-06 0.140E-03 1.33 6.3 T 7 -173.1896788 -0.245868E-07 0.764E-04 1.33 11.6 T 8 -173.1896788 -0.319724E-08 0.372E-04 1.33 23.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.115 sec * total energy : -171.1664950 Eh change -0.1486877E-03 Eh gradient norm : 0.0035673 Eh/α predicted -0.1063151E-03 ( -28.50%) displ. norm : 0.2939665 α lambda -0.1801113E-03 maximum displ.: 0.1186516 α in ANC's #12, #7, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -173.1913003 -0.173191E+03 0.320E-02 1.33 0.0 T 2 -173.1912959 0.432675E-05 0.484E-02 1.33 1.0 T 3 -173.1913039 -0.795984E-05 0.155E-02 1.33 1.0 T 4 -173.1913034 0.549510E-06 0.128E-02 1.33 1.0 T 5 -173.1913043 -0.950258E-06 0.447E-03 1.33 2.0 T 6 -173.1913045 -0.181212E-06 0.102E-03 1.33 8.7 T 7 -173.1913045 -0.132184E-07 0.668E-04 1.33 13.2 T 8 -173.1913045 -0.550264E-08 0.275E-04 1.33 32.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.115 sec * total energy : -171.1666322 Eh change -0.1371618E-03 Eh gradient norm : 0.0029991 Eh/α predicted -0.9784029E-04 ( -28.67%) displ. norm : 0.3196245 α lambda -0.1657642E-03 maximum displ.: 0.1354369 α in ANC's #7, #12, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -173.1913961 -0.173191E+03 0.336E-02 1.34 0.0 T 2 -173.1913897 0.644223E-05 0.523E-02 1.33 1.0 T 3 -173.1913999 -0.102448E-04 0.154E-02 1.34 1.0 T 4 -173.1913992 0.726456E-06 0.141E-02 1.33 1.0 T 5 -173.1914003 -0.106215E-05 0.427E-03 1.33 2.1 T 6 -173.1914005 -0.216257E-06 0.979E-04 1.33 9.0 T 7 -173.1914005 -0.639545E-08 0.695E-04 1.33 12.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1667607 Eh change -0.1285218E-03 Eh gradient norm : 0.0031097 Eh/α predicted -0.9135500E-04 ( -28.92%) displ. norm : 0.3515603 α lambda -0.1688254E-03 maximum displ.: 0.1561670 α in ANC's #7, #5, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -173.1914725 -0.173191E+03 0.310E-02 1.34 0.0 T 2 -173.1914696 0.294583E-05 0.405E-02 1.33 1.0 T 3 -173.1914755 -0.592881E-05 0.162E-02 1.34 1.0 T 4 -173.1914748 0.699520E-06 0.119E-02 1.33 1.0 T 5 -173.1914759 -0.111977E-05 0.443E-03 1.33 2.0 T 6 -173.1914761 -0.202483E-06 0.887E-04 1.33 10.0 T 7 -173.1914761 -0.652705E-08 0.613E-04 1.33 14.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.114 sec * total energy : -171.1668923 Eh change -0.1316280E-03 Eh gradient norm : 0.0036904 Eh/α predicted -0.9485720E-04 ( -27.94%) displ. norm : 0.3971396 α lambda -0.1786332E-03 maximum displ.: 0.1819468 α in ANC's #7, #5, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -173.1901956 -0.173190E+03 0.374E-02 1.34 0.0 T 2 -173.1901870 0.863824E-05 0.562E-02 1.34 1.0 T 3 -173.1902006 -0.135963E-04 0.171E-02 1.34 1.0 T 4 -173.1901994 0.116555E-05 0.161E-02 1.34 1.0 T 5 -173.1902010 -0.158920E-05 0.449E-03 1.34 2.0 T 6 -173.1902012 -0.260693E-06 0.101E-03 1.34 8.8 T 7 -173.1902013 -0.938877E-08 0.775E-04 1.34 11.4 T 8 -173.1902013 -0.105718E-07 0.490E-04 1.34 18.0 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.114 sec * total energy : -171.1670305 Eh change -0.1381132E-03 Eh gradient norm : 0.0037190 Eh/α predicted -0.1034068E-03 ( -25.13%) displ. norm : 0.4042214 α lambda -0.1714452E-03 maximum displ.: 0.1887379 α in ANC's #7, #5, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -173.1900823 -0.173190E+03 0.346E-02 1.34 0.0 T 2 -173.1900776 0.464106E-05 0.473E-02 1.34 1.0 T 3 -173.1900861 -0.846508E-05 0.174E-02 1.34 1.0 T 4 -173.1900850 0.106887E-05 0.141E-02 1.34 1.0 T 5 -173.1900866 -0.154320E-05 0.437E-03 1.34 2.0 T 6 -173.1900868 -0.224789E-06 0.938E-04 1.34 9.4 T 7 -173.1900868 -0.108206E-07 0.684E-04 1.34 12.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1671608 Eh change -0.1303679E-03 Eh gradient norm : 0.0030180 Eh/α predicted -0.9973004E-04 ( -23.50%) displ. norm : 0.3805886 α lambda -0.1436176E-03 maximum displ.: 0.1830612 α in ANC's #7, #5, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -173.1899307 -0.173190E+03 0.362E-02 1.34 0.0 T 2 -173.1899217 0.905063E-05 0.577E-02 1.34 1.0 T 3 -173.1899356 -0.139772E-04 0.158E-02 1.34 1.0 T 4 -173.1899343 0.133523E-05 0.158E-02 1.34 1.0 T 5 -173.1899360 -0.168736E-05 0.406E-03 1.34 2.2 T 6 -173.1899362 -0.207611E-06 0.101E-03 1.34 8.7 T 7 -173.1899362 -0.179778E-07 0.668E-04 1.34 13.2 T 8 -173.1899362 -0.638263E-08 0.435E-04 1.34 20.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.114 sec * total energy : -171.1672705 Eh change -0.1097174E-03 Eh gradient norm : 0.0030180 Eh/α predicted -0.8221284E-04 ( -25.07%) displ. norm : 0.3513106 α lambda -0.1212432E-03 maximum displ.: 0.1717691 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -173.1907516 -0.173191E+03 0.345E-02 1.35 0.0 T 2 -173.1907434 0.821588E-05 0.567E-02 1.35 1.0 T 3 -173.1907557 -0.122637E-04 0.147E-02 1.35 1.0 T 4 -173.1907547 0.100381E-05 0.150E-02 1.35 1.0 T 5 -173.1907560 -0.133057E-05 0.338E-03 1.35 2.6 T 6 -173.1907562 -0.139300E-06 0.104E-03 1.35 8.5 T 7 -173.1907562 -0.174119E-07 0.656E-04 1.35 13.5 T 8 -173.1907562 -0.345676E-08 0.353E-04 1.35 25.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.114 sec * total energy : -171.1673653 Eh change -0.9480322E-04 Eh gradient norm : 0.0030898 Eh/α predicted -0.6810671E-04 ( -28.16%) displ. norm : 0.3560329 α lambda -0.1190817E-03 maximum displ.: 0.1765637 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -173.1917015 -0.173192E+03 0.373E-02 1.36 0.0 T 2 -173.1916898 0.117299E-04 0.647E-02 1.35 1.0 T 3 -173.1917061 -0.162688E-04 0.148E-02 1.36 1.0 T 4 -173.1917050 0.105306E-05 0.166E-02 1.35 1.0 T 5 -173.1917064 -0.140529E-05 0.282E-03 1.36 3.1 T 6 -173.1917065 -0.102033E-06 0.112E-03 1.36 7.9 T 7 -173.1917065 -0.141287E-07 0.679E-04 1.36 13.0 T 8 -173.1917065 -0.671463E-09 0.343E-04 1.36 25.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.115 sec * total energy : -171.1674598 Eh change -0.9448630E-04 Eh gradient norm : 0.0033094 Eh/α predicted -0.6709374E-04 ( -28.99%) displ. norm : 0.3850625 α lambda -0.1275852E-03 maximum displ.: 0.1901525 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -173.1924568 -0.173192E+03 0.412E-02 1.36 0.0 T 2 -173.1924418 0.149649E-04 0.723E-02 1.36 1.0 T 3 -173.1924619 -0.201220E-04 0.160E-02 1.36 1.0 T 4 -173.1924608 0.114707E-05 0.183E-02 1.36 1.0 T 5 -173.1924624 -0.159149E-05 0.255E-03 1.36 3.5 T 6 -173.1924624 -0.820849E-07 0.119E-03 1.36 7.4 T 7 -173.1924625 -0.798065E-08 0.772E-04 1.36 11.4 T 8 -173.1924625 -0.224605E-08 0.308E-04 1.36 28.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.114 sec * total energy : -171.1675616 Eh change -0.1017622E-03 Eh gradient norm : 0.0034281 Eh/α predicted -0.7325522E-04 ( -28.01%) displ. norm : 0.4000822 α lambda -0.1400066E-03 maximum displ.: 0.1935799 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -173.1931579 -0.173193E+03 0.422E-02 1.37 0.0 T 2 -173.1931421 0.157947E-04 0.733E-02 1.37 1.0 T 3 -173.1931631 -0.210469E-04 0.165E-02 1.37 1.0 T 4 -173.1931619 0.124444E-05 0.189E-02 1.37 1.0 T 5 -173.1931636 -0.174432E-05 0.206E-03 1.37 4.3 T 6 -173.1931637 -0.475753E-07 0.121E-03 1.37 7.3 T 7 -173.1931637 -0.549036E-08 0.804E-04 1.37 11.0 T 8 -173.1931637 -0.428113E-08 0.272E-04 1.37 32.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.114 sec * total energy : -171.1676760 Eh change -0.1144097E-03 Eh gradient norm : 0.0037346 Eh/α predicted -0.8121066E-04 ( -29.02%) displ. norm : 0.4532396 α lambda -0.1699853E-03 maximum displ.: 0.2089505 α in ANC's #7, #1, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -173.1929894 -0.173193E+03 0.472E-02 1.37 0.0 T 2 -173.1929704 0.190009E-04 0.794E-02 1.37 1.0 T 3 -173.1929961 -0.257420E-04 0.188E-02 1.37 1.0 T 4 -173.1929946 0.154690E-05 0.207E-02 1.37 1.0 T 5 -173.1929968 -0.222820E-05 0.218E-03 1.37 4.0 T 6 -173.1929969 -0.362605E-07 0.146E-03 1.37 6.1 T 7 -173.1929969 -0.226242E-07 0.973E-04 1.37 9.1 T 8 -173.1929969 -0.336286E-08 0.429E-04 1.37 20.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.114 sec * total energy : -171.1678124 Eh change -0.1364023E-03 Eh gradient norm : 0.0042230 Eh/α predicted -0.1024552E-03 ( -24.89%) displ. norm : 0.4291816 α lambda -0.1706697E-03 maximum displ.: 0.1918625 α in ANC's #1, #7, #3, ... * RMSD in coord.: 0.4477726 α energy gain -0.2171772E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9928453351809179E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010045 0.010080 0.010178 0.010275 0.010346 0.010406 0.010464 0.010567 0.010670 0.010753 Highest eigenvalues 2.161913 2.180785 2.189546 2.521190 2.522793 2.523060 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -173.1935003 -0.173194E+03 0.412E-02 1.37 0.0 T 2 -173.1934885 0.118605E-04 0.643E-02 1.37 1.0 T 3 -173.1935054 -0.168963E-04 0.179E-02 1.37 1.0 T 4 -173.1935043 0.102686E-05 0.168E-02 1.37 1.0 T 5 -173.1935060 -0.163314E-05 0.225E-03 1.37 3.9 T 6 -173.1935060 -0.451022E-07 0.124E-03 1.37 7.2 T 7 -173.1935060 -0.200846E-07 0.104E-03 1.37 8.5 T 8 -173.1935061 -0.193899E-07 0.362E-04 1.37 24.4 T 9 -173.1935061 -0.268636E-08 0.182E-04 1.37 48.6 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.114 sec * total energy : -171.1679419 Eh change -0.1294558E-03 Eh gradient norm : 0.0037977 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0534487 α lambda -0.6168188E-04 maximum displ.: 0.0202491 α in ANC's #42, #1, #43, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -173.1928655 -0.173193E+03 0.104E-02 1.37 0.0 T 2 -173.1928647 0.834145E-06 0.187E-02 1.37 1.0 T 3 -173.1928661 -0.142545E-05 0.367E-03 1.37 2.4 T 4 -173.1928661 0.494205E-07 0.363E-03 1.37 2.4 T 5 -173.1928661 -0.605039E-07 0.152E-03 1.37 5.8 T 6 -173.1928661 -0.320061E-07 0.284E-04 1.37 31.1 T 7 -173.1928661 -0.498545E-09 0.326E-04 1.37 27.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1679930 Eh change -0.5111474E-04 Eh gradient norm : 0.0018689 Eh/α predicted -0.3108465E-04 ( -39.19%) displ. norm : 0.2149274 α lambda -0.1045091E-03 maximum displ.: 0.0895539 α in ANC's #1, #3, #42, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -173.1915389 -0.173192E+03 0.331E-02 1.37 0.0 T 2 -173.1915323 0.659694E-05 0.527E-02 1.37 1.0 T 3 -173.1915450 -0.126724E-04 0.129E-02 1.37 1.0 T 4 -173.1915444 0.558231E-06 0.120E-02 1.37 1.0 T 5 -173.1915452 -0.784351E-06 0.516E-03 1.37 1.7 T 6 -173.1915455 -0.296565E-06 0.971E-04 1.37 9.1 T 7 -173.1915455 -0.809908E-08 0.103E-03 1.37 8.5 T 8 -173.1915455 -0.685091E-08 0.299E-04 1.37 29.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.115 sec * total energy : -171.1680581 Eh change -0.6517155E-04 Eh gradient norm : 0.0036017 Eh/α predicted -0.5332847E-04 ( -18.17%) displ. norm : 0.0355799 α lambda -0.2598484E-04 maximum displ.: 0.0188910 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -173.1922873 -0.173192E+03 0.376E-03 1.37 0.0 T 2 -173.1922873 0.142019E-07 0.412E-03 1.37 2.1 T 3 -173.1922874 -0.737988E-07 0.217E-03 1.37 4.1 T 4 -173.1922874 0.880277E-09 0.650E-04 1.37 13.6 T 5 -173.1922874 -0.117540E-07 0.391E-04 1.37 22.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.115 sec * total energy : -171.1680804 Eh change -0.2228030E-04 Eh gradient norm : 0.0023954 Eh/α predicted -0.1300933E-04 ( -41.61%) displ. norm : 0.1401286 α lambda -0.7216223E-04 maximum displ.: 0.0721768 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -173.1939933 -0.173194E+03 0.133E-02 1.37 0.0 T 2 -173.1939925 0.837394E-06 0.183E-02 1.37 1.0 T 3 -173.1939938 -0.137360E-05 0.688E-03 1.37 1.3 T 4 -173.1939936 0.213875E-06 0.403E-03 1.37 2.2 T 5 -173.1939939 -0.309319E-06 0.123E-03 1.37 7.2 T 6 -173.1939939 -0.527913E-08 0.487E-04 1.37 18.2 T 7 -173.1939939 -0.766391E-08 0.255E-04 1.37 34.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1681263 Eh change -0.4588748E-04 Eh gradient norm : 0.0016490 Eh/α predicted -0.3690721E-04 ( -19.57%) displ. norm : 0.1960722 α lambda -0.3188231E-04 maximum displ.: 0.1048004 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -173.1939123 -0.173194E+03 0.140E-02 1.37 0.0 T 2 -173.1939120 0.344094E-06 0.141E-02 1.37 1.0 T 3 -173.1939129 -0.853176E-06 0.924E-03 1.37 1.0 T 4 -173.1939127 0.161309E-06 0.485E-03 1.37 1.8 T 5 -173.1939131 -0.406901E-06 0.209E-03 1.37 4.2 T 6 -173.1939131 -0.246362E-07 0.431E-04 1.37 20.5 T 7 -173.1939131 -0.721633E-08 0.246E-04 1.37 35.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.114 sec * total energy : -171.1681585 Eh change -0.3221605E-04 Eh gradient norm : 0.0028078 Eh/α predicted -0.1621373E-04 ( -49.67%) displ. norm : 0.1399521 α lambda -0.3539734E-04 maximum displ.: 0.0764673 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -173.1933587 -0.173193E+03 0.898E-03 1.37 0.0 T 2 -173.1933586 0.127573E-06 0.880E-03 1.37 1.0 T 3 -173.1933590 -0.380438E-06 0.616E-03 1.37 1.4 T 4 -173.1933589 0.233255E-07 0.258E-03 1.37 3.4 T 5 -173.1933591 -0.166275E-06 0.187E-03 1.37 4.7 T 6 -173.1933591 -0.195685E-07 0.302E-04 1.37 29.3 T 7 -173.1933591 -0.115165E-08 0.175E-04 1.37 50.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1681882 Eh change -0.2969256E-04 Eh gradient norm : 0.0022241 Eh/α predicted -0.1804689E-04 ( -39.22%) displ. norm : 0.2261823 α lambda -0.5613758E-04 maximum displ.: 0.1246412 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -173.1923204 -0.173192E+03 0.128E-02 1.37 0.0 T 2 -173.1923206 -0.172180E-06 0.841E-03 1.37 1.1 T 3 -173.1923197 0.900391E-06 0.121E-02 1.37 1.0 T 4 -173.1923207 -0.959126E-06 0.334E-03 1.37 2.6 T 5 -173.1923210 -0.339728E-06 0.130E-03 1.37 6.8 T 6 -173.1923210 -0.316204E-07 0.437E-04 1.37 20.2 T 7 -173.1923210 -0.234252E-09 0.235E-04 1.37 37.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.114 sec * total energy : -171.1682321 Eh change -0.4392038E-04 Eh gradient norm : 0.0009722 Eh/α predicted -0.2950922E-04 ( -32.81%) displ. norm : 0.3726944 α lambda -0.4612891E-04 maximum displ.: 0.2118733 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -173.1913812 -0.173191E+03 0.196E-02 1.37 0.0 T 2 -173.1913816 -0.335087E-06 0.118E-02 1.37 1.0 T 3 -173.1913756 0.600868E-05 0.161E-02 1.37 1.0 T 4 -173.1913814 -0.585652E-05 0.355E-03 1.37 2.5 T 5 -173.1913821 -0.733796E-06 0.143E-03 1.37 6.2 T 6 -173.1913822 -0.320101E-07 0.761E-04 1.37 11.6 T 7 -173.1913822 -0.189016E-08 0.331E-04 1.37 26.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1682830 Eh change -0.5086024E-04 Eh gradient norm : 0.0022558 Eh/α predicted -0.2449075E-04 ( -51.85%) displ. norm : 0.1749209 α lambda -0.3422127E-04 maximum displ.: 0.1018276 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -173.1919152 -0.173192E+03 0.906E-03 1.37 0.0 T 2 -173.1919152 -0.802112E-07 0.603E-03 1.37 1.5 T 3 -173.1919150 0.243327E-06 0.750E-03 1.37 1.2 T 4 -173.1919153 -0.296185E-06 0.168E-03 1.37 5.3 T 5 -173.1919153 -0.376783E-07 0.616E-04 1.37 14.3 T 6 -173.1919153 -0.148326E-07 0.334E-04 1.37 26.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1683142 Eh change -0.3120062E-04 Eh gradient norm : 0.0020019 Eh/α predicted -0.1763483E-04 ( -43.48%) displ. norm : 0.2665244 α lambda -0.6024316E-04 maximum displ.: 0.1562811 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -173.1930010 -0.173193E+03 0.143E-02 1.37 0.0 T 2 -173.1930013 -0.278397E-06 0.949E-03 1.37 1.0 T 3 -173.1930007 0.540034E-06 0.111E-02 1.37 1.0 T 4 -173.1930014 -0.632193E-06 0.322E-03 1.37 2.7 T 5 -173.1930015 -0.156227E-06 0.118E-03 1.37 7.5 T 6 -173.1930016 -0.250158E-07 0.426E-04 1.37 20.8 T 7 -173.1930015 0.247826E-08 0.264E-04 1.37 33.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.114 sec * total energy : -171.1683654 Eh change -0.5116234E-04 Eh gradient norm : 0.0011679 Eh/α predicted -0.3226302E-04 ( -36.94%) displ. norm : 0.5048793 α lambda -0.6232924E-04 maximum displ.: 0.2985333 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -173.1938818 -0.173194E+03 0.262E-02 1.36 0.0 T 2 -173.1938825 -0.747606E-06 0.170E-02 1.36 1.0 T 3 -173.1938798 0.270196E-05 0.228E-02 1.36 1.0 T 4 -173.1938829 -0.304831E-05 0.490E-03 1.36 1.8 T 5 -173.1938832 -0.354578E-06 0.230E-03 1.36 3.8 T 6 -173.1938833 -0.455419E-07 0.735E-04 1.36 12.0 T 7 -173.1938833 0.467571E-08 0.475E-04 1.36 18.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1684313 Eh change -0.6595837E-04 Eh gradient norm : 0.0015242 Eh/α predicted -0.3469700E-04 ( -47.40%) displ. norm : 0.2980564 α lambda -0.3050100E-04 maximum displ.: 0.1823193 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -173.1940563 -0.173194E+03 0.151E-02 1.36 0.0 T 2 -173.1940559 0.407814E-06 0.143E-02 1.36 1.0 T 3 -173.1940563 -0.427031E-06 0.109E-02 1.36 1.0 T 4 -173.1940566 -0.236748E-06 0.383E-03 1.36 2.3 T 5 -173.1940568 -0.166907E-06 0.643E-04 1.36 13.7 T 6 -173.1940568 -0.640040E-08 0.341E-04 1.36 25.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1684716 Eh change -0.4023617E-04 Eh gradient norm : 0.0014798 Eh/α predicted -0.1585321E-04 ( -60.60%) displ. norm : 0.3563156 α lambda -0.4695801E-04 maximum displ.: 0.2191093 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -173.1936899 -0.173194E+03 0.215E-02 1.36 0.0 T 2 -173.1936877 0.228263E-05 0.281E-02 1.36 1.0 T 3 -173.1936911 -0.346832E-05 0.112E-02 1.36 1.0 T 4 -173.1936907 0.421032E-06 0.790E-03 1.36 1.1 T 5 -173.1936914 -0.648957E-06 0.160E-03 1.36 5.5 T 6 -173.1936914 -0.418405E-07 0.528E-04 1.36 16.7 T 7 -173.1936914 -0.527191E-08 0.353E-04 1.36 25.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1685332 Eh change -0.6164907E-04 Eh gradient norm : 0.0010773 Eh/α predicted -0.2480515E-04 ( -59.76%) displ. norm : 0.5460185 α lambda -0.6542134E-04 maximum displ.: 0.3388852 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -173.1922950 -0.173192E+03 0.337E-02 1.36 0.0 T 2 -173.1922891 0.590077E-05 0.454E-02 1.36 1.0 T 3 -173.1922979 -0.876702E-05 0.169E-02 1.36 1.0 T 4 -173.1922971 0.794330E-06 0.127E-02 1.36 1.0 T 5 -173.1922984 -0.129414E-05 0.251E-03 1.36 3.5 T 6 -173.1922985 -0.938372E-07 0.800E-04 1.36 11.0 T 7 -173.1922985 -0.518261E-08 0.588E-04 1.36 15.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1686084 Eh change -0.7515020E-04 Eh gradient norm : 0.0011727 Eh/α predicted -0.3704635E-04 ( -50.70%) displ. norm : 0.4509941 α lambda -0.4140299E-04 maximum displ.: 0.2817423 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -173.1919680 -0.173192E+03 0.266E-02 1.36 0.0 T 2 -173.1919646 0.331255E-05 0.349E-02 1.35 1.0 T 3 -173.1919695 -0.483484E-05 0.137E-02 1.36 1.0 T 4 -173.1919691 0.346871E-06 0.978E-03 1.36 1.0 T 5 -173.1919698 -0.666175E-06 0.217E-03 1.36 4.1 T 6 -173.1919699 -0.644067E-07 0.595E-04 1.36 14.9 T 7 -173.1919699 -0.376781E-08 0.453E-04 1.36 19.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -171.1686560 Eh change -0.4766973E-04 Eh gradient norm : 0.0012678 Eh/α predicted -0.2257536E-04 ( -52.64%) displ. norm : 0.3709762 α lambda -0.3427276E-04 maximum displ.: 0.2334387 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -173.1924716 -0.173192E+03 0.196E-02 1.36 0.0 T 2 -173.1924706 0.101237E-05 0.225E-02 1.36 1.0 T 3 -173.1924722 -0.160260E-05 0.116E-02 1.36 1.0 T 4 -173.1924722 -0.228426E-07 0.669E-03 1.36 1.3 T 5 -173.1924725 -0.251331E-06 0.198E-03 1.36 4.5 T 6 -173.1924725 -0.370879E-07 0.672E-04 1.36 13.2 T 7 -173.1924725 -0.673364E-08 0.335E-04 1.36 26.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1686994 Eh change -0.4334112E-04 Eh gradient norm : 0.0010816 Eh/α predicted -0.1818741E-04 ( -58.04%) displ. norm : 0.4557210 α lambda -0.4616079E-04 maximum displ.: 0.2842314 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -173.1929809 -0.173193E+03 0.226E-02 1.36 0.0 T 2 -173.1929808 0.168956E-06 0.207E-02 1.36 1.0 T 3 -173.1929814 -0.620256E-06 0.165E-02 1.36 1.0 T 4 -173.1929819 -0.508726E-06 0.682E-03 1.36 1.3 T 5 -173.1929821 -0.249381E-06 0.286E-03 1.36 3.1 T 6 -173.1929822 -0.645364E-07 0.625E-04 1.36 14.1 T 7 -173.1929822 -0.269145E-08 0.414E-04 1.36 21.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1687556 Eh change -0.5618375E-04 Eh gradient norm : 0.0009561 Eh/α predicted -0.2521243E-04 ( -55.13%) displ. norm : 0.5363832 α lambda -0.4755054E-04 maximum displ.: 0.3309768 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -173.1932494 -0.173193E+03 0.254E-02 1.36 0.0 T 2 -173.1932504 -0.970508E-06 0.167E-02 1.37 1.0 T 3 -173.1932495 0.922343E-06 0.195E-02 1.36 1.0 T 4 -173.1932506 -0.113662E-05 0.617E-03 1.36 1.4 T 5 -173.1932510 -0.360468E-06 0.237E-03 1.36 3.7 T 6 -173.1932510 -0.360726E-07 0.640E-04 1.36 13.8 T 7 -173.1932510 0.158224E-09 0.316E-04 1.36 28.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1688086 Eh change -0.5299914E-04 Eh gradient norm : 0.0012464 Eh/α predicted -0.2681805E-04 ( -49.40%) displ. norm : 0.4965524 α lambda -0.3497496E-04 maximum displ.: 0.3048045 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -173.1936912 -0.173194E+03 0.238E-02 1.37 0.0 T 2 -173.1936916 -0.472187E-06 0.166E-02 1.37 1.0 T 3 -173.1936906 0.101499E-05 0.191E-02 1.37 1.0 T 4 -173.1936919 -0.128015E-05 0.538E-03 1.37 1.6 T 5 -173.1936922 -0.339993E-06 0.203E-03 1.37 4.4 T 6 -173.1936923 -0.225216E-07 0.478E-04 1.37 18.5 T 7 -173.1936923 -0.114377E-08 0.372E-04 1.37 23.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1688464 Eh change -0.3789436E-04 Eh gradient norm : 0.0013342 Eh/α predicted -0.1940585E-04 ( -48.79%) displ. norm : 0.4945087 α lambda -0.3124935E-04 maximum displ.: 0.3015454 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -173.1930954 -0.173193E+03 0.233E-02 1.37 0.0 T 2 -173.1930955 -0.848123E-07 0.183E-02 1.37 1.0 T 3 -173.1930951 0.415985E-06 0.193E-02 1.37 1.0 T 4 -173.1930959 -0.817745E-06 0.481E-03 1.37 1.8 T 5 -173.1930962 -0.267631E-06 0.201E-03 1.37 4.4 T 6 -173.1930962 -0.513918E-07 0.489E-04 1.37 18.1 T 7 -173.1930962 0.654182E-09 0.293E-04 1.37 30.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1688826 Eh change -0.3617620E-04 Eh gradient norm : 0.0014509 Eh/α predicted -0.1732496E-04 ( -52.11%) displ. norm : 0.6044929 α lambda -0.4635077E-04 maximum displ.: 0.3608239 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -173.1937641 -0.173194E+03 0.298E-02 1.37 0.0 T 2 -173.1937632 0.888463E-06 0.286E-02 1.37 1.0 T 3 -173.1937642 -0.100309E-05 0.214E-02 1.37 1.0 T 4 -173.1937649 -0.724841E-06 0.632E-03 1.37 1.4 T 5 -173.1937653 -0.413061E-06 0.210E-03 1.37 4.2 T 6 -173.1937654 -0.279617E-07 0.678E-04 1.37 13.0 T 7 -173.1937654 -0.542255E-08 0.429E-04 1.37 20.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.114 sec * total energy : -171.1689340 Eh change -0.5141887E-04 Eh gradient norm : 0.0016515 Eh/α predicted -0.2694169E-04 ( -47.60%) displ. norm : 0.6289498 α lambda -0.5347092E-04 maximum displ.: 0.3691675 α in ANC's #1, #3, #9, ... * RMSD in coord.: 0.6166370 α energy gain -0.1121639E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9859328291748740E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010040 0.010089 0.010182 0.010263 0.010348 0.010376 0.010404 0.010506 0.010577 0.010668 Highest eigenvalues 2.160812 2.183529 2.192779 2.519815 2.521771 2.521799 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -173.1924807 -0.173192E+03 0.316E-02 1.37 0.0 T 2 -173.1924799 0.784513E-06 0.287E-02 1.37 1.0 T 3 -173.1924806 -0.755485E-06 0.238E-02 1.37 1.0 T 4 -173.1924815 -0.846096E-06 0.698E-03 1.37 1.3 T 5 -173.1924821 -0.597569E-06 0.246E-03 1.37 3.6 T 6 -173.1924821 -0.418895E-07 0.667E-04 1.37 13.2 T 7 -173.1924821 -0.183263E-08 0.528E-04 1.37 16.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -171.1689927 Eh change -0.5868928E-04 Eh gradient norm : 0.0020732 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0381295 α lambda -0.4475029E-05 maximum displ.: 0.0137026 α in ANC's #8, #21, #20, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -173.1933893 -0.173193E+03 0.558E-03 1.37 0.0 T 2 -173.1933893 0.838501E-07 0.762E-03 1.37 1.2 T 3 -173.1933895 -0.202755E-06 0.292E-03 1.37 3.0 T 4 -173.1933894 0.233942E-07 0.168E-03 1.37 5.3 T 5 -173.1933895 -0.372036E-07 0.588E-04 1.37 15.0 T 6 -173.1933895 -0.264532E-08 0.227E-04 1.37 38.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1690168 Eh change -0.2405796E-04 Eh gradient norm : 0.0009595 Eh/α predicted -0.1429825E-04 ( -40.57%) displ. norm : 0.2225711 α lambda -0.7523844E-04 maximum displ.: 0.0854092 α in ANC's #8, #21, #20, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -173.1955334 -0.173196E+03 0.246E-02 1.37 0.0 T 2 -173.1955319 0.153138E-05 0.307E-02 1.36 1.0 T 3 -173.1955355 -0.363165E-05 0.138E-02 1.37 1.0 T 4 -173.1955351 0.415726E-06 0.730E-03 1.37 1.2 T 5 -173.1955358 -0.748391E-06 0.333E-03 1.37 2.7 T 6 -173.1955359 -0.906695E-07 0.803E-04 1.37 11.0 T 7 -173.1955359 -0.507984E-08 0.651E-04 1.37 13.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1690748 Eh change -0.5805060E-04 Eh gradient norm : 0.0034315 Eh/α predicted -0.3845115E-04 ( -33.76%) displ. norm : 0.0702811 α lambda -0.2846398E-04 maximum displ.: 0.0333597 α in ANC's #8, #5, #21, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -173.1948193 -0.173195E+03 0.687E-03 1.36 0.0 T 2 -173.1948192 0.126721E-06 0.812E-03 1.36 1.1 T 3 -173.1948194 -0.217184E-06 0.416E-03 1.36 2.1 T 4 -173.1948194 0.176774E-07 0.170E-03 1.36 5.2 T 5 -173.1948194 -0.604590E-07 0.475E-04 1.36 18.6 T 6 -173.1948194 -0.596884E-09 0.240E-04 1.36 36.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1690989 Eh change -0.2401309E-04 Eh gradient norm : 0.0025182 Eh/α predicted -0.1430548E-04 ( -40.43%) displ. norm : 0.2009031 α lambda -0.6950024E-04 maximum displ.: 0.0968365 α in ANC's #8, #5, #22, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -173.1926096 -0.173193E+03 0.188E-02 1.36 0.0 T 2 -173.1926092 0.362846E-06 0.206E-02 1.36 1.0 T 3 -173.1926108 -0.152529E-05 0.114E-02 1.36 1.0 T 4 -173.1926107 0.329280E-07 0.498E-03 1.36 1.8 T 5 -173.1926111 -0.320507E-06 0.326E-03 1.36 2.7 T 6 -173.1926111 -0.569553E-07 0.580E-04 1.36 15.2 T 7 -173.1926111 -0.307523E-08 0.450E-04 1.36 19.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1691404 Eh change -0.4154143E-04 Eh gradient norm : 0.0016168 Eh/α predicted -0.3615300E-04 ( -12.97%) displ. norm : 0.1679325 α lambda -0.2509907E-04 maximum displ.: 0.0905096 α in ANC's #8, #5, #22, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -173.1920162 -0.173192E+03 0.143E-02 1.36 0.0 T 2 -173.1920159 0.316391E-06 0.134E-02 1.36 1.0 T 3 -173.1920164 -0.505591E-06 0.914E-03 1.36 1.0 T 4 -173.1920164 -0.491160E-07 0.495E-03 1.36 1.8 T 5 -173.1920167 -0.296645E-06 0.133E-03 1.36 6.6 T 6 -173.1920167 -0.173689E-07 0.465E-04 1.36 19.0 T 7 -173.1920167 -0.446155E-08 0.314E-04 1.36 28.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1691662 Eh change -0.2581526E-04 Eh gradient norm : 0.0023759 Eh/α predicted -0.1271569E-04 ( -50.74%) displ. norm : 0.1152239 α lambda -0.3368100E-04 maximum displ.: 0.0646744 α in ANC's #8, #5, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -173.1924583 -0.173192E+03 0.112E-02 1.36 0.0 T 2 -173.1924578 0.471051E-06 0.155E-02 1.36 1.0 T 3 -173.1924587 -0.839313E-06 0.548E-03 1.36 1.6 T 4 -173.1924586 0.739612E-07 0.430E-03 1.36 2.1 T 5 -173.1924587 -0.124606E-06 0.132E-03 1.36 6.7 T 6 -173.1924587 -0.170617E-07 0.364E-04 1.36 24.3 T 7 -173.1924587 -0.208911E-08 0.221E-04 1.36 40.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1691959 Eh change -0.2965294E-04 Eh gradient norm : 0.0019969 Eh/α predicted -0.1706506E-04 ( -42.45%) displ. norm : 0.3918369 α lambda -0.7002809E-04 maximum displ.: 0.2203787 α in ANC's #8, #5, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -173.1935316 -0.173194E+03 0.383E-02 1.35 0.0 T 2 -173.1935258 0.576055E-05 0.532E-02 1.35 1.0 T 3 -173.1935355 -0.961596E-05 0.187E-02 1.35 1.0 T 4 -173.1935346 0.841448E-06 0.152E-02 1.35 1.0 T 5 -173.1935360 -0.141637E-05 0.421E-03 1.35 2.1 T 6 -173.1935362 -0.199824E-06 0.111E-03 1.35 7.9 T 7 -173.1935362 -0.144451E-07 0.740E-04 1.35 11.9 T 8 -173.1935362 -0.247573E-08 0.356E-04 1.35 24.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.114 sec * total energy : -171.1692597 Eh change -0.6381688E-04 Eh gradient norm : 0.0018211 Eh/α predicted -0.3741757E-04 ( -41.37%) displ. norm : 0.2150445 α lambda -0.2376676E-04 maximum displ.: 0.1199902 α in ANC's #8, #5, #18, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -173.1932403 -0.173193E+03 0.178E-02 1.35 0.0 T 2 -173.1932398 0.473556E-06 0.195E-02 1.35 1.0 T 3 -173.1932409 -0.103458E-05 0.109E-02 1.35 1.0 T 4 -173.1932408 0.613751E-07 0.581E-03 1.35 1.5 T 5 -173.1932411 -0.309841E-06 0.217E-03 1.35 4.1 T 6 -173.1932412 -0.385486E-07 0.460E-04 1.35 19.2 T 7 -173.1932412 -0.429310E-09 0.416E-04 1.35 21.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1692890 Eh change -0.2927065E-04 Eh gradient norm : 0.0015161 Eh/α predicted -0.1212799E-04 ( -58.57%) displ. norm : 0.3177120 α lambda -0.4557535E-04 maximum displ.: 0.1755320 α in ANC's #8, #5, #18, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -173.1941324 -0.173194E+03 0.244E-02 1.35 0.0 T 2 -173.1941328 -0.350083E-06 0.191E-02 1.35 1.0 T 3 -173.1941326 0.121550E-06 0.194E-02 1.35 1.0 T 4 -173.1941335 -0.863359E-06 0.387E-03 1.35 2.3 T 5 -173.1941339 -0.404149E-06 0.202E-03 1.35 4.4 T 6 -173.1941339 -0.308165E-07 0.659E-04 1.35 13.4 T 7 -173.1941339 0.205742E-08 0.515E-04 1.35 17.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1693401 Eh change -0.5114376E-04 Eh gradient norm : 0.0012272 Eh/α predicted -0.2381104E-04 ( -53.44%) displ. norm : 0.4264760 α lambda -0.4179804E-04 maximum displ.: 0.2304693 α in ANC's #8, #5, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -173.1924467 -0.173192E+03 0.330E-02 1.35 0.0 T 2 -173.1924466 0.114101E-06 0.273E-02 1.35 1.0 T 3 -173.1924467 -0.979665E-07 0.263E-02 1.35 1.0 T 4 -173.1924481 -0.146789E-05 0.514E-03 1.35 1.7 T 5 -173.1924488 -0.675810E-06 0.351E-03 1.35 2.5 T 6 -173.1924489 -0.606356E-07 0.846E-04 1.35 10.4 T 7 -173.1924489 0.261861E-08 0.773E-04 1.35 11.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1693772 Eh change -0.3710139E-04 Eh gradient norm : 0.0020492 Eh/α predicted -0.2259109E-04 ( -39.11%) displ. norm : 0.1018858 α lambda -0.2324835E-04 maximum displ.: 0.0435788 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -173.1934558 -0.173193E+03 0.765E-03 1.35 0.0 T 2 -173.1934559 -0.715980E-07 0.529E-03 1.35 1.7 T 3 -173.1934556 0.230507E-06 0.735E-03 1.35 1.2 T 4 -173.1934559 -0.288729E-06 0.176E-03 1.35 5.0 T 5 -173.1934560 -0.296946E-07 0.821E-04 1.35 10.8 T 6 -173.1934560 -0.444510E-08 0.260E-04 1.35 34.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1693953 Eh change -0.1811027E-04 Eh gradient norm : 0.0014285 Eh/α predicted -0.1174552E-04 ( -35.14%) displ. norm : 0.2457833 α lambda -0.3096671E-04 maximum displ.: 0.0984339 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -173.1947609 -0.173195E+03 0.184E-02 1.36 0.0 T 2 -173.1947609 -0.156604E-10 0.139E-02 1.36 1.0 T 3 -173.1947604 0.505120E-06 0.151E-02 1.36 1.0 T 4 -173.1947614 -0.989765E-06 0.420E-03 1.36 2.1 T 5 -173.1947615 -0.118106E-06 0.149E-03 1.36 5.9 T 6 -173.1947615 -0.193587E-07 0.518E-04 1.36 17.1 T 7 -173.1947615 -0.114599E-08 0.339E-04 1.36 26.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1694242 Eh change -0.2890180E-04 Eh gradient norm : 0.0016710 Eh/α predicted -0.1589927E-04 ( -44.99%) displ. norm : 0.1663832 α lambda -0.1787457E-04 maximum displ.: 0.0709104 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -173.1942390 -0.173194E+03 0.122E-02 1.36 0.0 T 2 -173.1942390 -0.496752E-08 0.869E-03 1.36 1.0 T 3 -173.1942386 0.404529E-06 0.104E-02 1.36 1.0 T 4 -173.1942392 -0.598190E-06 0.110E-03 1.36 8.0 T 5 -173.1942392 -0.198931E-07 0.834E-04 1.36 10.6 T 6 -173.1942392 -0.526379E-08 0.302E-04 1.36 29.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.114 sec * total energy : -171.1694458 Eh change -0.2163276E-04 Eh gradient norm : 0.0010072 Eh/α predicted -0.9048663E-05 ( -58.17%) displ. norm : 0.2021018 α lambda -0.2505416E-04 maximum displ.: 0.0892129 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -173.1935498 -0.173194E+03 0.141E-02 1.36 0.0 T 2 -173.1935496 0.157072E-06 0.118E-02 1.36 1.0 T 3 -173.1935497 -0.162052E-07 0.105E-02 1.36 1.0 T 4 -173.1935502 -0.537111E-06 0.178E-03 1.36 5.0 T 5 -173.1935502 -0.327391E-07 0.138E-03 1.36 6.4 T 6 -173.1935502 -0.980685E-08 0.299E-04 1.36 29.5 T 7 -173.1935502 0.446249E-09 0.339E-04 1.36 26.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1694736 Eh change -0.2771809E-04 Eh gradient norm : 0.0013798 Eh/α predicted -0.1275530E-04 ( -53.98%) displ. norm : 0.2297445 α lambda -0.2257673E-04 maximum displ.: 0.1032178 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -173.1929486 -0.173193E+03 0.146E-02 1.36 0.0 T 2 -173.1929487 -0.933738E-07 0.100E-02 1.36 1.0 T 3 -173.1929476 0.107169E-05 0.146E-02 1.36 1.0 T 4 -173.1929489 -0.127209E-05 0.249E-03 1.36 3.5 T 5 -173.1929489 -0.455413E-07 0.100E-03 1.36 8.8 T 6 -173.1929490 -0.292675E-08 0.311E-04 1.36 28.4 T 7 -173.1929490 -0.193666E-09 0.260E-04 1.36 34.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.114 sec * total energy : -171.1694991 Eh change -0.2555219E-04 Eh gradient norm : 0.0018140 Eh/α predicted -0.1155687E-04 ( -54.77%) displ. norm : 0.2861678 α lambda -0.2706090E-04 maximum displ.: 0.1306381 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -173.1924928 -0.173192E+03 0.172E-02 1.36 0.0 T 2 -173.1924927 0.106958E-06 0.130E-02 1.36 1.0 T 3 -173.1924920 0.727548E-06 0.167E-02 1.36 1.0 T 4 -173.1924930 -0.102812E-05 0.241E-03 1.36 3.7 T 5 -173.1924932 -0.228975E-06 0.116E-03 1.36 7.6 T 6 -173.1924932 -0.898393E-08 0.412E-04 1.36 21.5 T 7 -173.1924932 -0.186640E-08 0.250E-04 1.36 35.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1695303 Eh change -0.3123592E-04 Eh gradient norm : 0.0019777 Eh/α predicted -0.1402357E-04 ( -55.10%) displ. norm : 0.3423598 α lambda -0.3293226E-04 maximum displ.: 0.1597754 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -173.1924038 -0.173192E+03 0.212E-02 1.36 0.0 T 2 -173.1924034 0.439964E-06 0.210E-02 1.36 1.0 T 3 -173.1924042 -0.841133E-06 0.152E-02 1.36 1.0 T 4 -173.1924043 -0.108120E-06 0.544E-03 1.36 1.6 T 5 -173.1924048 -0.476316E-06 0.184E-03 1.36 4.8 T 6 -173.1924049 -0.361099E-07 0.595E-04 1.36 14.8 T 7 -173.1924049 -0.187174E-08 0.355E-04 1.36 24.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1695663 Eh change -0.3600002E-04 Eh gradient norm : 0.0017729 Eh/α predicted -0.1732520E-04 ( -51.87%) displ. norm : 0.3356548 α lambda -0.2892668E-04 maximum displ.: 0.1631123 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -173.1927130 -0.173193E+03 0.218E-02 1.36 0.0 T 2 -173.1927126 0.424212E-06 0.230E-02 1.36 1.0 T 3 -173.1927139 -0.124257E-05 0.142E-02 1.36 1.0 T 4 -173.1927139 -0.446309E-07 0.694E-03 1.36 1.3 T 5 -173.1927143 -0.400804E-06 0.249E-03 1.36 3.6 T 6 -173.1927144 -0.594945E-07 0.652E-04 1.36 13.6 T 7 -173.1927144 -0.504059E-08 0.378E-04 1.36 23.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1695966 Eh change -0.3027218E-04 Eh gradient norm : 0.0016700 Eh/α predicted -0.1518823E-04 ( -49.83%) displ. norm : 0.2852791 α lambda -0.2569162E-04 maximum displ.: 0.1441412 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -173.1934139 -0.173193E+03 0.184E-02 1.36 0.0 T 2 -173.1934135 0.363173E-06 0.193E-02 1.36 1.0 T 3 -173.1934143 -0.792286E-06 0.119E-02 1.36 1.0 T 4 -173.1934144 -0.678522E-07 0.570E-03 1.36 1.6 T 5 -173.1934146 -0.237502E-06 0.195E-03 1.36 4.5 T 6 -173.1934147 -0.436553E-07 0.468E-04 1.36 18.9 T 7 -173.1934147 -0.204031E-08 0.317E-04 1.36 27.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1696242 Eh change -0.2753688E-04 Eh gradient norm : 0.0014483 Eh/α predicted -0.1331278E-04 ( -51.65%) displ. norm : 0.3069629 α lambda -0.2525491E-04 maximum displ.: 0.1574339 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -173.1938242 -0.173194E+03 0.189E-02 1.36 0.0 T 2 -173.1938239 0.310717E-06 0.184E-02 1.36 1.0 T 3 -173.1938244 -0.564784E-06 0.130E-02 1.36 1.0 T 4 -173.1938246 -0.133885E-06 0.549E-03 1.36 1.6 T 5 -173.1938248 -0.249299E-06 0.186E-03 1.36 4.8 T 6 -173.1938249 -0.381454E-07 0.381E-04 1.36 23.2 T 7 -173.1938249 0.114986E-08 0.234E-04 1.36 37.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1696541 Eh change -0.2991876E-04 Eh gradient norm : 0.0013339 Eh/α predicted -0.1315730E-04 ( -56.02%) displ. norm : 0.3707373 α lambda -0.3120832E-04 maximum displ.: 0.1922474 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -173.1938909 -0.173194E+03 0.227E-02 1.36 0.0 T 2 -173.1938909 0.326978E-08 0.163E-02 1.36 1.0 T 3 -173.1938902 0.779876E-06 0.197E-02 1.36 1.0 T 4 -173.1938912 -0.104108E-05 0.461E-03 1.36 1.9 T 5 -173.1938916 -0.407377E-06 0.147E-03 1.36 6.0 T 6 -173.1938916 -0.287564E-07 0.613E-04 1.36 14.4 T 7 -173.1938916 -0.214453E-08 0.328E-04 1.36 26.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1696900 Eh change -0.3589589E-04 Eh gradient norm : 0.0011447 Eh/α predicted -0.1655832E-04 ( -53.87%) displ. norm : 0.4719911 α lambda -0.3330893E-04 maximum displ.: 0.2494428 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -173.1933346 -0.173193E+03 0.274E-02 1.36 0.0 T 2 -173.1933343 0.274600E-06 0.209E-02 1.36 1.0 T 3 -173.1933335 0.780676E-06 0.242E-02 1.36 1.0 T 4 -173.1933347 -0.117297E-05 0.606E-03 1.36 1.5 T 5 -173.1933358 -0.103184E-05 0.218E-03 1.36 4.1 T 6 -173.1933358 -0.283607E-07 0.671E-04 1.36 13.2 T 7 -173.1933358 -0.556386E-08 0.434E-04 1.36 20.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1697270 Eh change -0.3706025E-04 Eh gradient norm : 0.0013521 Eh/α predicted -0.1830829E-04 ( -50.60%) displ. norm : 0.5231131 α lambda -0.3064844E-04 maximum displ.: 0.2834356 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -173.1927415 -0.173193E+03 0.300E-02 1.36 0.0 T 2 -173.1927409 0.507059E-06 0.244E-02 1.36 1.0 T 3 -173.1927408 0.177002E-06 0.247E-02 1.36 1.0 T 4 -173.1927417 -0.900937E-06 0.782E-03 1.36 1.1 T 5 -173.1927426 -0.976150E-06 0.206E-03 1.36 4.3 T 6 -173.1927427 -0.293632E-07 0.660E-04 1.36 13.4 T 7 -173.1927427 -0.494546E-08 0.486E-04 1.36 18.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1697591 Eh change -0.3206094E-04 Eh gradient norm : 0.0020089 Eh/α predicted -0.1719100E-04 ( -46.38%) displ. norm : 0.2714546 α lambda -0.2782242E-04 maximum displ.: 0.1517455 α in ANC's #1, #3, #5, ... * RMSD in coord.: 0.4730670 α energy gain -0.8250492E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9848441263412236E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010053 0.010086 0.010176 0.010260 0.010335 0.010349 0.010415 0.010482 0.010574 0.010664 Highest eigenvalues 2.158602 2.182427 2.192773 2.520307 2.521181 2.524943 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -173.1932454 -0.173193E+03 0.154E-02 1.36 0.0 T 2 -173.1932452 0.115432E-06 0.131E-02 1.36 1.0 T 3 -173.1932453 -0.485816E-07 0.124E-02 1.36 1.0 T 4 -173.1932455 -0.176250E-06 0.427E-03 1.36 2.1 T 5 -173.1932457 -0.284577E-06 0.108E-03 1.36 8.2 T 6 -173.1932458 -0.980208E-08 0.339E-04 1.36 26.1 T 7 -173.1932458 -0.114622E-08 0.251E-04 1.36 35.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1697816 Eh change -0.2247333E-04 Eh gradient norm : 0.0017980 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0391292 α lambda -0.1533777E-04 maximum displ.: 0.0114378 α in ANC's #1, #19, #9, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -173.1940493 -0.173194E+03 0.570E-03 1.36 0.0 T 2 -173.1940493 0.273872E-07 0.685E-03 1.36 1.3 T 3 -173.1940495 -0.175851E-06 0.337E-03 1.36 2.6 T 4 -173.1940494 0.238360E-07 0.186E-03 1.36 4.7 T 5 -173.1940495 -0.491222E-07 0.946E-04 1.36 9.3 T 6 -173.1940495 -0.728866E-08 0.174E-04 1.36 50.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.115 sec * total energy : -171.1697984 Eh change -0.1682382E-04 Eh gradient norm : 0.0009194 Eh/α predicted -0.7770470E-05 ( -53.81%) displ. norm : 0.0990644 α lambda -0.2291255E-04 maximum displ.: 0.0319813 α in ANC's #1, #19, #9, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -173.1945966 -0.173195E+03 0.114E-02 1.35 0.0 T 2 -173.1945960 0.604077E-06 0.168E-02 1.35 1.0 T 3 -173.1945973 -0.134455E-05 0.525E-03 1.35 1.7 T 4 -173.1945972 0.141408E-06 0.443E-03 1.35 2.0 T 5 -173.1945974 -0.192225E-06 0.109E-03 1.35 8.1 T 6 -173.1945974 -0.251428E-07 0.358E-04 1.35 24.7 T 7 -173.1945974 -0.536119E-09 0.390E-04 1.35 22.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1698199 Eh change -0.2153955E-04 Eh gradient norm : 0.0013128 Eh/α predicted -0.1150674E-04 ( -46.58%) displ. norm : 0.0806305 α lambda -0.1090114E-04 maximum displ.: 0.0318562 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -173.1940637 -0.173194E+03 0.719E-03 1.35 0.0 T 2 -173.1940637 0.261597E-07 0.749E-03 1.35 1.2 T 3 -173.1940639 -0.202107E-06 0.470E-03 1.35 1.9 T 4 -173.1940639 -0.456876E-08 0.189E-03 1.35 4.7 T 5 -173.1940639 -0.602689E-07 0.130E-03 1.35 6.8 T 6 -173.1940640 -0.967037E-08 0.233E-04 1.35 38.0 T 7 -173.1940640 -0.191847E-10 0.234E-04 1.35 37.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1698311 Eh change -0.1118174E-04 Eh gradient norm : 0.0011613 Eh/α predicted -0.5467388E-05 ( -51.10%) displ. norm : 0.0898621 α lambda -0.9480180E-05 maximum displ.: 0.0402876 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -173.1937598 -0.173194E+03 0.700E-03 1.35 0.0 T 2 -173.1937598 0.129035E-07 0.579E-03 1.35 1.5 T 3 -173.1937598 0.513978E-08 0.636E-03 1.35 1.4 T 4 -173.1937599 -0.878531E-07 0.211E-03 1.35 4.2 T 5 -173.1937600 -0.109635E-06 0.104E-03 1.35 8.5 T 6 -173.1937600 -0.571418E-08 0.303E-04 1.35 29.1 T 7 -173.1937600 -0.139283E-08 0.203E-04 1.35 43.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1698419 Eh change -0.1078033E-04 Eh gradient norm : 0.0009155 Eh/α predicted -0.4760001E-05 ( -55.85%) displ. norm : 0.1214723 α lambda -0.1155993E-04 maximum displ.: 0.0581737 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -173.1935213 -0.173194E+03 0.935E-03 1.35 0.0 T 2 -173.1935211 0.211542E-06 0.102E-02 1.35 1.0 T 3 -173.1935215 -0.403596E-06 0.628E-03 1.35 1.4 T 4 -173.1935214 0.916956E-07 0.251E-03 1.35 3.5 T 5 -173.1935216 -0.200531E-06 0.938E-04 1.35 9.4 T 6 -173.1935216 -0.332079E-08 0.419E-04 1.35 21.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.115 sec * total energy : -171.1698542 Eh change -0.1231095E-04 Eh gradient norm : 0.0008200 Eh/α predicted -0.5819341E-05 ( -52.73%) displ. norm : 0.1375720 α lambda -0.1136259E-04 maximum displ.: 0.0684377 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -173.1934294 -0.173193E+03 0.134E-02 1.35 0.0 T 2 -173.1934278 0.155990E-05 0.232E-02 1.35 1.0 T 3 -173.1934300 -0.219707E-05 0.549E-03 1.35 1.6 T 4 -173.1934297 0.303461E-06 0.382E-03 1.35 2.3 T 5 -173.1934300 -0.358814E-06 0.115E-03 1.35 7.7 T 6 -173.1934301 -0.344366E-08 0.450E-04 1.35 19.6 T 7 -173.1934301 -0.797311E-08 0.209E-04 1.35 42.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1698646 Eh change -0.1037904E-04 Eh gradient norm : 0.0011808 Eh/α predicted -0.5733630E-05 ( -44.76%) displ. norm : 0.1422652 α lambda -0.1223782E-04 maximum displ.: 0.0720761 α in ANC's #1, #18, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -173.1935783 -0.173194E+03 0.110E-02 1.35 0.0 T 2 -173.1935777 0.648565E-06 0.140E-02 1.35 1.0 T 3 -173.1935787 -0.103264E-05 0.596E-03 1.35 1.5 T 4 -173.1935785 0.172951E-06 0.383E-03 1.35 2.3 T 5 -173.1935788 -0.238571E-06 0.988E-04 1.35 8.9 T 6 -173.1935788 -0.161821E-07 0.415E-04 1.35 21.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1698771 Eh change -0.1255980E-04 Eh gradient norm : 0.0013802 Eh/α predicted -0.6176025E-05 ( -50.83%) displ. norm : 0.1734150 α lambda -0.1451970E-04 maximum displ.: 0.0889008 α in ANC's #1, #18, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -173.1938762 -0.173194E+03 0.126E-02 1.35 0.0 T 2 -173.1938755 0.720258E-06 0.162E-02 1.35 1.0 T 3 -173.1938764 -0.930474E-06 0.735E-03 1.35 1.2 T 4 -173.1938763 0.746654E-07 0.296E-03 1.35 3.0 T 5 -173.1938765 -0.185831E-06 0.529E-04 1.35 16.7 T 6 -173.1938765 -0.570139E-10 0.350E-04 1.35 25.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.115 sec * total energy : -171.1698945 Eh change -0.1731923E-04 Eh gradient norm : 0.0012949 Eh/α predicted -0.7360449E-05 ( -57.50%) displ. norm : 0.2729071 α lambda -0.2217850E-04 maximum displ.: 0.1413484 α in ANC's #1, #18, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -173.1939119 -0.173194E+03 0.180E-02 1.35 0.0 T 2 -173.1939114 0.461812E-06 0.164E-02 1.35 1.0 T 3 -173.1939116 -0.159816E-06 0.148E-02 1.35 1.0 T 4 -173.1939121 -0.503859E-06 0.268E-03 1.35 3.3 T 5 -173.1939123 -0.221293E-06 0.792E-04 1.35 11.2 T 6 -173.1939123 0.111967E-08 0.449E-04 1.35 19.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1699193 Eh change -0.2486494E-04 Eh gradient norm : 0.0012067 Eh/α predicted -0.1145751E-04 ( -53.92%) displ. norm : 0.2719533 α lambda -0.1758645E-04 maximum displ.: 0.1450200 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -173.1937223 -0.173194E+03 0.171E-02 1.35 0.0 T 2 -173.1937221 0.185385E-06 0.126E-02 1.35 1.0 T 3 -173.1937210 0.107855E-05 0.163E-02 1.35 1.0 T 4 -173.1937225 -0.147671E-05 0.357E-03 1.35 2.5 T 5 -173.1937226 -0.113075E-06 0.766E-04 1.35 11.5 T 6 -173.1937226 0.326224E-09 0.382E-04 1.35 23.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1699383 Eh change -0.1892358E-04 Eh gradient norm : 0.0013041 Eh/α predicted -0.9084979E-05 ( -51.99%) displ. norm : 0.1762557 α lambda -0.1252896E-04 maximum displ.: 0.0992910 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -173.1940502 -0.173194E+03 0.110E-02 1.35 0.0 T 2 -173.1940500 0.261193E-06 0.108E-02 1.35 1.0 T 3 -173.1940503 -0.299086E-06 0.735E-03 1.35 1.2 T 4 -173.1940504 -0.131081E-06 0.201E-03 1.35 4.4 T 5 -173.1940504 -0.432246E-07 0.421E-04 1.35 21.0 T 6 -173.1940504 0.360615E-09 0.224E-04 1.35 39.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1699530 Eh change -0.1473467E-04 Eh gradient norm : 0.0010145 Eh/α predicted -0.6355220E-05 ( -56.87%) displ. norm : 0.2366311 α lambda -0.1606845E-04 maximum displ.: 0.1336175 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -173.1936521 -0.173194E+03 0.151E-02 1.34 0.0 T 2 -173.1936516 0.486658E-06 0.147E-02 1.35 1.0 T 3 -173.1936521 -0.491720E-06 0.104E-02 1.34 1.0 T 4 -173.1936523 -0.191101E-06 0.362E-03 1.35 2.4 T 5 -173.1936524 -0.127581E-06 0.439E-04 1.35 20.1 T 6 -173.1936524 -0.335922E-08 0.310E-04 1.34 28.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1699730 Eh change -0.2004219E-04 Eh gradient norm : 0.0010374 Eh/α predicted -0.8235443E-05 ( -58.91%) displ. norm : 0.3040105 α lambda -0.2252571E-04 maximum displ.: 0.1764808 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -173.1936526 -0.173194E+03 0.189E-02 1.34 0.0 T 2 -173.1936520 0.585336E-06 0.181E-02 1.34 1.0 T 3 -173.1936526 -0.595235E-06 0.133E-02 1.34 1.0 T 4 -173.1936529 -0.326539E-06 0.466E-03 1.34 1.9 T 5 -173.1936531 -0.188533E-06 0.706E-04 1.34 12.5 T 6 -173.1936531 -0.455606E-08 0.405E-04 1.34 21.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.114 sec * total energy : -171.1699978 Eh change -0.2482186E-04 Eh gradient norm : 0.0009982 Eh/α predicted -0.1173172E-04 ( -52.74%) displ. norm : 0.3024051 α lambda -0.1704558E-04 maximum displ.: 0.1761163 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -173.1930194 -0.173193E+03 0.179E-02 1.34 0.0 T 2 -173.1930196 -0.107362E-06 0.112E-02 1.34 1.0 T 3 -173.1930180 0.158145E-05 0.151E-02 1.34 1.0 T 4 -173.1930197 -0.168087E-05 0.153E-03 1.34 5.8 T 5 -173.1930197 -0.718017E-07 0.743E-04 1.34 11.9 T 6 -173.1930197 -0.648689E-08 0.519E-04 1.34 17.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.114 sec * total energy : -171.1700158 Eh change -0.1798112E-04 Eh gradient norm : 0.0015530 Eh/α predicted -0.8872791E-05 ( -50.65%) displ. norm : 0.2375652 α lambda -0.2090295E-04 maximum displ.: 0.1421443 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -173.1941839 -0.173194E+03 0.145E-02 1.34 0.0 T 2 -173.1941840 -0.126689E-06 0.101E-02 1.34 1.0 T 3 -173.1941832 0.777141E-06 0.133E-02 1.34 1.0 T 4 -173.1941842 -0.101980E-05 0.108E-03 1.34 8.2 T 5 -173.1941842 -0.954174E-08 0.115E-03 1.34 7.7 T 6 -173.1941843 -0.824483E-08 0.303E-04 1.34 29.2 T 7 -173.1941843 0.719069E-11 0.224E-04 1.34 39.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1700361 Eh change -0.2030552E-04 Eh gradient norm : 0.0015200 Eh/α predicted -0.1071722E-04 ( -47.22%) displ. norm : 0.3567545 α lambda -0.2352122E-04 maximum displ.: 0.2124388 α in ANC's #1, #3, #18, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -173.1933766 -0.173193E+03 0.216E-02 1.34 0.0 T 2 -173.1933761 0.489921E-06 0.191E-02 1.34 1.0 T 3 -173.1933763 -0.175111E-06 0.168E-02 1.34 1.0 T 4 -173.1933771 -0.809009E-06 0.438E-03 1.34 2.0 T 5 -173.1933772 -0.138565E-06 0.101E-03 1.34 8.8 T 6 -173.1933772 -0.102356E-07 0.375E-04 1.34 23.6 T 7 -173.1933772 0.823093E-10 0.443E-04 1.34 20.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -171.1700606 Eh change -0.2449610E-04 Eh gradient norm : 0.0014711 Eh/α predicted -0.1243046E-04 ( -49.26%) displ. norm : 0.2523897 α lambda -0.1978367E-04 maximum displ.: 0.1523551 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -173.1934932 -0.173193E+03 0.161E-02 1.34 0.0 T 2 -173.1934924 0.756394E-06 0.179E-02 1.34 1.0 T 3 -173.1934934 -0.103007E-05 0.987E-03 1.34 1.0 T 4 -173.1934935 -0.587389E-07 0.485E-03 1.34 1.8 T 5 -173.1934937 -0.173676E-06 0.112E-03 1.34 7.9 T 6 -173.1934937 -0.188103E-07 0.307E-04 1.34 28.7 T 7 -173.1934937 -0.292886E-09 0.293E-04 1.34 30.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.114 sec * total energy : -171.1700826 Eh change -0.2198687E-04 Eh gradient norm : 0.0013036 Eh/α predicted -0.1017543E-04 ( -53.72%) displ. norm : 0.2615171 α lambda -0.2103201E-04 maximum displ.: 0.1581152 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -173.1941912 -0.173194E+03 0.159E-02 1.35 0.0 T 2 -173.1941908 0.367461E-06 0.149E-02 1.34 1.0 T 3 -173.1941913 -0.471387E-06 0.110E-02 1.35 1.0 T 4 -173.1941915 -0.216394E-06 0.387E-03 1.34 2.3 T 5 -173.1941917 -0.167926E-06 0.145E-03 1.34 6.1 T 6 -173.1941917 -0.156182E-07 0.394E-04 1.34 22.4 T 7 -173.1941917 -0.141972E-08 0.298E-04 1.34 29.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1701044 Eh change -0.2177596E-04 Eh gradient norm : 0.0009770 Eh/α predicted -0.1083800E-04 ( -50.23%) displ. norm : 0.3230669 α lambda -0.1779329E-04 maximum displ.: 0.1985791 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -173.1938074 -0.173194E+03 0.189E-02 1.35 0.0 T 2 -173.1938075 -0.559062E-07 0.125E-02 1.35 1.0 T 3 -173.1938064 0.108776E-05 0.173E-02 1.35 1.0 T 4 -173.1938077 -0.125987E-05 0.234E-03 1.35 3.8 T 5 -173.1938077 -0.738311E-07 0.985E-04 1.35 9.0 T 6 -173.1938077 -0.719743E-08 0.334E-04 1.35 26.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.114 sec * total energy : -171.1701249 Eh change -0.2047668E-04 Eh gradient norm : 0.0013730 Eh/α predicted -0.9311649E-05 ( -54.53%) displ. norm : 0.3556245 α lambda -0.2218692E-04 maximum displ.: 0.2202413 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -173.1936686 -0.173194E+03 0.209E-02 1.35 0.0 T 2 -173.1936682 0.411514E-06 0.183E-02 1.35 1.0 T 3 -173.1936683 -0.100987E-06 0.166E-02 1.35 1.0 T 4 -173.1936689 -0.575717E-06 0.513E-03 1.35 1.7 T 5 -173.1936691 -0.190568E-06 0.107E-03 1.35 8.2 T 6 -173.1936691 -0.971369E-08 0.476E-04 1.35 18.6 T 7 -173.1936691 -0.177042E-08 0.348E-04 1.35 25.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1701512 Eh change -0.2632373E-04 Eh gradient norm : 0.0014370 Eh/α predicted -0.1171784E-04 ( -55.49%) displ. norm : 0.3800709 α lambda -0.2519994E-04 maximum displ.: 0.2376445 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -173.1937703 -0.173194E+03 0.235E-02 1.35 0.0 T 2 -173.1937691 0.118832E-05 0.247E-02 1.35 1.0 T 3 -173.1937704 -0.131739E-05 0.158E-02 1.35 1.0 T 4 -173.1937708 -0.322411E-06 0.589E-03 1.35 1.5 T 5 -173.1937710 -0.253987E-06 0.682E-04 1.35 13.0 T 6 -173.1937710 -0.719641E-08 0.467E-04 1.35 18.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.114 sec * total energy : -171.1701785 Eh change -0.2735278E-04 Eh gradient norm : 0.0012647 Eh/α predicted -0.1341053E-04 ( -50.97%) displ. norm : 0.3608631 α lambda -0.1960214E-04 maximum displ.: 0.2288960 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -173.1934954 -0.173193E+03 0.214E-02 1.35 0.0 T 2 -173.1934947 0.670430E-06 0.205E-02 1.35 1.0 T 3 -173.1934953 -0.528988E-06 0.156E-02 1.35 1.0 T 4 -173.1934958 -0.490664E-06 0.448E-03 1.35 2.0 T 5 -173.1934959 -0.152198E-06 0.569E-04 1.35 15.5 T 6 -173.1934959 -0.320992E-08 0.339E-04 1.35 26.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.115 sec * total energy : -171.1701992 Eh change -0.2067341E-04 Eh gradient norm : 0.0012966 Eh/α predicted -0.1037352E-04 ( -49.82%) displ. norm : 0.2919118 α lambda -0.1878553E-04 maximum displ.: 0.1850277 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -173.1947143 -0.173195E+03 0.175E-02 1.35 0.0 T 2 -173.1947141 0.214408E-06 0.154E-02 1.35 1.0 T 3 -173.1947142 -0.120929E-06 0.136E-02 1.35 1.0 T 4 -173.1947146 -0.422358E-06 0.312E-03 1.35 2.8 T 5 -173.1947148 -0.124696E-06 0.105E-03 1.35 8.5 T 6 -173.1947148 -0.653088E-08 0.363E-04 1.35 24.3 T 7 -173.1947148 -0.277538E-08 0.260E-04 1.35 34.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -171.1702149 Eh change -0.1566184E-04 Eh gradient norm : 0.0013330 Eh/α predicted -0.9751503E-05 ( -37.74%) displ. norm : 0.4323574 α lambda -0.2114890E-04 maximum displ.: 0.2798482 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -173.1930721 -0.173193E+03 0.252E-02 1.35 0.0 T 2 -173.1930725 -0.426836E-06 0.152E-02 1.35 1.0 T 3 -173.1930708 0.170921E-05 0.182E-02 1.35 1.0 T 4 -173.1930726 -0.180593E-05 0.201E-03 1.35 4.4 T 5 -173.1930727 -0.650040E-07 0.134E-03 1.35 6.6 T 6 -173.1930727 -0.307105E-07 0.470E-04 1.35 18.8 T 7 -173.1930727 -0.685077E-09 0.297E-04 1.35 29.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702289 Eh change -0.1400971E-04 Eh gradient norm : 0.0024475 Eh/α predicted -0.1145617E-04 ( -18.23%) displ. norm : 0.0577336 α lambda -0.2031738E-04 maximum displ.: 0.0300737 α in ANC's #1, #22, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -173.1937876 -0.173194E+03 0.515E-03 1.35 0.0 T 2 -173.1937875 0.620409E-07 0.660E-03 1.35 1.3 T 3 -173.1937877 -0.169296E-06 0.287E-03 1.35 3.1 T 4 -173.1937877 0.197470E-07 0.180E-03 1.35 4.9 T 5 -173.1937877 -0.337420E-07 0.715E-04 1.35 12.4 T 6 -173.1937877 -0.466767E-08 0.164E-04 1.35 53.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702455 Eh change -0.1659633E-04 Eh gradient norm : 0.0016947 Eh/α predicted -0.1019339E-04 ( -38.58%) displ. norm : 0.3196682 α lambda -0.3765725E-04 maximum displ.: 0.2013227 α in ANC's #1, #3, #22, ... * RMSD in coord.: 0.4810065 α energy gain -0.4863951E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9824614746492919E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010027 0.010063 0.010086 0.010184 0.010270 0.010336 0.010365 0.010420 0.010465 0.010557 0.010656 Highest eigenvalues 2.156808 2.183026 2.193913 2.519090 2.521037 2.521471 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -173.1950688 -0.173195E+03 0.220E-02 1.34 0.0 T 2 -173.1950684 0.460696E-06 0.210E-02 1.34 1.0 T 3 -173.1950693 -0.929964E-06 0.163E-02 1.34 1.0 T 4 -173.1950695 -0.173565E-06 0.611E-03 1.34 1.4 T 5 -173.1950700 -0.557748E-06 0.237E-03 1.34 3.7 T 6 -173.1950701 -0.456243E-07 0.566E-04 1.34 15.6 T 7 -173.1950701 -0.269546E-08 0.385E-04 1.34 23.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702724 Eh change -0.2689717E-04 Eh gradient norm : 0.0016397 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0278180 α lambda -0.1204171E-04 maximum displ.: 0.0091434 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -173.1943866 -0.173194E+03 0.741E-03 1.34 0.0 T 2 -173.1943864 0.174417E-06 0.904E-03 1.34 1.0 T 3 -173.1943868 -0.356945E-06 0.401E-03 1.34 2.2 T 4 -173.1943868 0.181243E-07 0.212E-03 1.34 4.2 T 5 -173.1943868 -0.524800E-07 0.927E-04 1.34 9.5 T 6 -173.1943868 -0.743782E-08 0.187E-04 1.34 47.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702819 Eh change -0.9506008E-05 Eh gradient norm : 0.0007996 Eh/α predicted -0.6045459E-05 ( -36.40%) displ. norm : 0.0355817 α lambda -0.6347922E-05 maximum displ.: 0.0136899 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -173.1941179 -0.173194E+03 0.604E-03 1.34 0.0 T 2 -173.1941177 0.207956E-06 0.976E-03 1.34 1.0 T 3 -173.1941181 -0.363015E-06 0.255E-03 1.34 3.5 T 4 -173.1941181 0.663039E-08 0.173E-03 1.34 5.1 T 5 -173.1941181 -0.177503E-07 0.775E-04 1.34 11.4 T 6 -173.1941181 -0.531392E-08 0.274E-04 1.34 32.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702887 Eh change -0.6820814E-05 Eh gradient norm : 0.0007149 Eh/α predicted -0.3176377E-05 ( -53.43%) displ. norm : 0.0703069 α lambda -0.7261415E-05 maximum displ.: 0.0288785 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -173.1941895 -0.173194E+03 0.814E-03 1.34 0.0 T 2 -173.1941892 0.279377E-06 0.112E-02 1.34 1.0 T 3 -173.1941898 -0.582480E-06 0.380E-03 1.34 2.3 T 4 -173.1941897 0.150455E-07 0.260E-03 1.34 3.4 T 5 -173.1941898 -0.451198E-07 0.126E-03 1.34 7.0 T 6 -173.1941898 -0.148123E-07 0.241E-04 1.34 36.7 T 7 -173.1941898 -0.194660E-09 0.299E-04 1.34 29.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -171.1702959 Eh change -0.7194272E-05 Eh gradient norm : 0.0007125 Eh/α predicted -0.3908590E-05 ( -45.67%) displ. norm : 0.0695373 α lambda -0.5528194E-05 maximum displ.: 0.0305173 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -173.1943529 -0.173194E+03 0.859E-03 1.35 0.0 T 2 -173.1943522 0.637221E-06 0.147E-02 1.35 1.0 T 3 -173.1943532 -0.983917E-06 0.323E-03 1.35 2.7 T 4 -173.1943532 0.304361E-07 0.275E-03 1.35 3.2 T 5 -173.1943532 -0.427441E-07 0.137E-03 1.35 6.5 T 6 -173.1943532 -0.149522E-07 0.207E-04 1.35 42.6 T 7 -173.1943532 -0.214101E-09 0.198E-04 1.35 44.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -171.1703005 Eh change -0.4580260E-05 Eh gradient norm : 0.0007846 Eh/α predicted -0.2774526E-05 ( -39.42%) displ. norm : 0.0802068 α lambda -0.6297789E-05 maximum displ.: 0.0367341 α in ANC's #1, #13, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 97 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0242058 Eh -15.1894 kcal/mol total RMSD : 1.5392267 a0 0.8145 Å total power (kW/mol): -0.6551787 (step) -2.3900 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 26.591 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.483 sec ( 5.575%) ANC generation ... 0 min, 0.090 sec ( 0.340%) coordinate transformation ... 0 min, 0.010 sec ( 0.038%) single point calculation ... 0 min, 24.779 sec ( 93.185%) optimization log ... 0 min, 0.060 sec ( 0.226%) hessian update ... 0 min, 0.013 sec ( 0.049%) rational function ... 0 min, 0.046 sec ( 0.173%) ================ final structure: ================ 128 xtb: 6.5.1 (b24c23e) N -3.08967935728188 -3.63704280466297 2.22237282959408 C -1.98688453237963 -4.33317317937185 1.56505666531989 C -1.59135508039919 -5.60890831276109 2.31524775412338 N -2.74997676392119 -6.14843408033929 3.02365577221072 C -3.72355188034582 -6.72700577976571 2.09683211508482 C -5.07298980850584 -6.75757044548523 2.79969838021794 N -5.26028651852864 -5.49508465720875 3.50907672951733 Mo -3.76582286752078 -4.31833922589763 3.92852002284671 N -2.83725793486236 -5.19919627319095 5.41951478208432 C -2.95767534238677 -6.64110696492494 5.38576683872711 C -2.35705310577943 -7.12394762607066 4.05372271886976 H -4.02191885187533 -6.90848986620586 5.43118037648841 H -2.46373881169186 -7.13959926424003 6.21801613603660 H -2.70885515141449 -8.12893904137474 3.80897935863776 H -1.26801082088176 -7.15748872993072 4.13714524616775 H -5.84702818103662 -6.91202154845237 2.04315420095651 H -5.11100629806775 -7.60157369153895 3.50419767385245 H -3.79357915402395 -6.09154261632582 1.21146917334326 H -3.42411201816472 -7.73252358129257 1.77420859070011 H -1.09796920600209 -3.69126406098875 1.50399437045010 H -2.27624311375919 -4.58921516881319 0.53697036263431 H -0.82614207571178 -5.36714103834492 3.05738923415540 H -1.17478601405743 -6.34268802232126 1.61214079817715 C -0.91477718634760 3.25754018905937 2.60387224171336 C -2.41251775556390 3.47969305667108 2.42666091177801 C -3.22204664749457 2.85836862238977 3.56270060311465 O -3.09056219061080 1.43138805292570 3.59751118986441 C -3.91400575320359 0.73249884801133 2.78834262496228 O -4.79385165020504 1.22659067831364 2.11341939931155 N -3.61551643515897 -0.58048902999745 2.82612274317927 C -4.44245240360582 -1.55659438361254 2.15424520965576 C -3.65112862338154 -2.59372035994612 1.33102269862048 C -4.65092301948363 -3.26441463507959 0.34135826157033 C -4.46693233768968 -2.81790968531816 -1.10941340517451 C -4.38560330203840 -1.29793809250041 -1.19166978801454 C -3.18553705756388 -0.76181801144427 -0.39335951034020 C -2.57731691795978 -1.82598793371134 0.52815895549925 C -10.25133975960988 -0.32850424446037 9.35543764029348 C -10.10972102803918 -1.68722151289756 8.68048592889426 C -8.74497498658350 -1.83048607554772 8.02273172789449 O -8.67656361105301 -3.12044124895326 7.39925562800366 C -7.51051498824830 -3.46086750123601 6.84109700828114 O -6.51826259482184 -2.75391769329339 6.83158770316358 N -7.58140185072235 -4.69644050586812 6.30356113987969 C -6.50146746425390 -5.31958494054311 5.58269536197474 C -6.61994794249769 -5.25737456573357 4.02549919487959 C -7.70519830132254 -6.27177074047736 3.59784350646060 C -8.30190753148977 -5.93464201475549 2.23186920621357 C -9.14200406110431 -4.65586170434396 2.32115716728170 C -8.59284521584024 -3.71349057319235 3.39925181226430 C -7.07801273449988 -3.85782458030928 3.55022379801819 C -1.84730073316534 2.80607682668457 7.84061784833290 C -1.41895178213160 1.34436813609886 7.80990356776107 C -0.70493324857962 1.00770644571198 6.50335865019266 O -0.23445151875151 -0.34992138881891 6.52539499507560 C -0.91996604648133 -1.26523030234558 5.84494322236315 O -1.87990061903390 -1.03875136479735 5.12387881012256 N -0.40405444308211 -2.49825055405275 6.02396094902154 C -0.97255520397614 -3.66295664210160 5.39930246876493 C -1.85829468146300 -4.57200831430168 6.31431629000266 C -2.62910935427459 -3.73611121872114 7.37059559643561 C -1.87561870415436 -3.55860224908874 8.68799285437446 C -1.63183846471080 -4.90066546263061 9.38972951911480 C -1.51604635989584 -6.04153531352935 8.37354449026955 C -0.90732505497738 -5.52835539346975 7.06858710941250 H -0.56314675422578 3.75672410561066 3.50351733209663 H -0.37172121592270 3.65584574961823 1.75110297912069 H -0.69842588106353 2.19473552605167 2.68901246079495 H -2.75001404056937 3.04591394090185 1.48302797643787 H -2.63282590902521 4.54757663177521 2.40445821249048 H -4.28203836365910 3.10999302676957 3.45408460843028 H -2.85325062345837 3.19759176639828 4.53225401243198 H -2.94494866902892 -0.87619137908482 3.51838509796432 H -5.08963419001726 -0.98015296461085 1.49084041892367 H -5.06379828728161 -2.08396854562768 2.88590657606319 H -4.55171297979952 -4.34962968428949 0.39967074703298 H -5.66740787940996 -3.01749544361952 0.65218616774443 H -5.31508728874943 -3.17178120533167 -1.69739147699504 H -3.56527683482655 -3.25538207833525 -1.53884470785354 H -4.30646806607047 -0.98995120801562 -2.23443759262050 H -5.31214774732099 -0.87283721665671 -0.80090631579421 H -3.48905471538801 0.11083416942173 0.18347819198280 H -2.39893629175143 -0.43422609123155 -1.07525499296659 H -2.01058830149163 -2.51042283943844 -0.09792538806377 H -1.88380274296651 -1.34704525091245 1.22274168812682 H -10.14481499506097 0.47344815060358 8.62880015745113 H -9.49158954004495 -0.20034530752846 10.12278095152860 H -11.22918380892573 -0.24382375313545 9.82108133711195 H -10.88067371181361 -1.80934380116440 7.91846849336604 H -10.23117584136323 -2.48499327479241 9.41456049082454 H -7.93698695648978 -1.74823909659546 8.75780416088733 H -8.59002976207214 -1.06059116160995 7.25821197971463 H -8.46718707762862 -5.17386278235113 6.38406673921475 H -6.44486740983095 -6.36930697752508 5.88894313860426 H -5.57593407437686 -4.80530604237092 5.87514435989392 H -7.32551387552802 -7.29058717891660 3.62193321460812 H -8.51086177785499 -6.22167894867077 4.33105723965927 H -8.92379640308446 -6.76241789459677 1.89085373580477 H -7.50823809137517 -5.79273711804124 1.49887972265609 H -9.14143893031150 -4.15445392238661 1.35303872990147 H -10.17762914058155 -4.90135490833210 2.55838305558829 H -9.07819214416084 -3.90788814470548 4.35557002877357 H -8.81772904521594 -2.67859669832272 3.13579925246901 H -6.71383145103248 -3.09630584591813 4.24133006394728 H -6.62053116964989 -3.68340135356767 2.57277609618177 H -2.33043438862858 3.03265879068740 8.78692595113293 H -2.55031905874836 3.01424809684101 7.03763777321831 H -0.98631690931027 3.45975886591947 7.72769907427260 H -0.74295334884737 1.13592576007143 8.64107001740027 H -2.29480711123137 0.69936535704167 7.91407766717366 H 0.18771868243042 1.62448522462965 6.37983893639646 H -1.37243513740059 1.14004820950288 5.64639023173779 H -3.68393692267101 -1.98268649633564 5.00771226937408 H -0.15658205577142 -4.26602392518067 4.98677635305488 H -1.61112852190199 -3.29659897561651 4.57448636754196 H -2.86978537368591 -2.75521181964307 6.96055341369722 H -3.57631881562694 -4.24333558302243 7.57224240507319 H -0.92710786973836 -3.05449172870741 8.50121589570583 H -2.45942189684084 -2.90324784290725 9.33643858654174 H -2.45031921786961 -5.11484601097211 10.07754199918865 H -0.71914060464148 -4.83102588505909 9.98289764086074 H -2.50653874650754 -6.45716455486001 8.19030763407138 H -0.89144020186131 -6.83726907534350 8.78078136359264 H -0.59604280571689 -6.35047040889134 6.42462705930637 H -0.00526938356908 -4.96965272354917 7.32226747712636 N -4.27862214469475 -2.80186980383224 4.93644343818791 H -5.03094850600828 -2.65788385431384 5.60504977104250 H 0.39687077893152 -2.58610620454133 6.63145727048846 Bond Distances (Angstroems) --------------------------- N1-C2=1.4604 N1-Mo8=1.9576 N1-C32=1.4827 C2-N1=1.4604 C2-C3=1.5319 C2-H20=1.0982 C2-H21=1.0983 C3-C2=1.5319 C3-N4=1.4613 C3-H22=1.0931 C3-H23=1.0983 N4-C3=1.4613 N4-C5=1.4634 N4-Mo8=2.2803 N4-C11=1.4721 C5-N4=1.4634 C5-C6=1.5218 C5-H18=1.0921 C5-H19=1.0976 C6-C5=1.5218 C6-N7=1.4602 C6-H16=1.0933 C6-H17=1.1000 N7-C6=1.4602 N7-Mo8=1.9478 N7-C46=1.4737 Mo8-N1=1.9576 Mo8-N4=2.2803 Mo8-N7=1.9478 Mo8-N9=1.9650 Mo8-C10=2.8587 Mo8-N126=1.8917 N9-Mo8=1.9650 N9-C10=1.4473 N9-C60=1.4671 C10-Mo8=2.8587 C10-N9=1.4473 C10-C11=1.5389 C10-H12=1.0983 C10-H13=1.0886 C11-N4=1.4721 C11-C10=1.5389 C11-H14=1.0926 C11-H15=1.0927 H12-C10=1.0983 H13-C10=1.0886 H14-C11=1.0926 H15-C11=1.0927 H16-C6=1.0933 H17-C6=1.1000 H18-C5=1.0921 H19-C5=1.0976 H20-C2=1.0982 H21-C2=1.0983 H22-C3=1.0931 H23-C3=1.0983 C24-C25=1.5245 C24-H66=1.0873 C24-H67=1.0866 C24-H68=1.0879 C25-C24=1.5245 C25-C26=1.5271 C25-H69=1.0920 C25-H70=1.0906 C26-C25=1.5271 C26-O27=1.4334 C26-H71=1.0948 C26-H72=1.0914 O27-C26=1.4334 O27-C28=1.3495 C28-O27=1.3495 C28-O29=1.2140 C28-N30=1.3470 O29-C28=1.2140 N30-C28=1.3470 N30-C31=1.4450 N30-H73=1.0081 C31-N30=1.4450 C31-C32=1.5426 C31-H74=1.0914 C31-H75=1.0952 C32-N1=1.4827 C32-C31=1.5426 C32-C33=1.5585 C32-C37=1.5450 C33-C32=1.5585 C33-C34=1.5290 C33-H76=1.0913 C33-H77=1.0912 C34-C33=1.5290 C34-C35=1.5244 C34-H78=1.0910 C34-H79=1.0903 C35-C34=1.5244 C35-C36=1.5378 C35-H80=1.0902 C35-H81=1.0917 C36-C35=1.5378 C36-C37=1.5335 C36-H82=1.0892 C36-H83=1.0913 C37-C32=1.5450 C37-C36=1.5335 C37-H84=1.0870 C37-H85=1.0922 C38-C39=1.5237 C38-H86=1.0874 C38-H87=1.0874 C38-H88=1.0864 C39-C38=1.5237 C39-C40=1.5217 C39-H89=1.0908 C39-H90=1.0909 C40-C39=1.5217 C40-O41=1.4344 C40-H91=1.0954 C40-H92=1.0960 O41-C40=1.4344 O41-C42=1.3368 C42-O41=1.3368 C42-O43=1.2184 C42-N44=1.3493 O43-C42=1.2184 N44-C42=1.3493 N44-C45=1.4402 N44-H93=1.0095 C45-N44=1.4402 C45-C46=1.5629 C45-H94=1.0949 C45-H95=1.0985 C46-N7=1.4737 C46-C45=1.5629 C46-C47=1.5459 C46-C51=1.5474 C47-C46=1.5459 C47-C48=1.5283 C47-H96=1.0875 C47-H97=1.0905 C48-C47=1.5283 C48-C49=1.5326 C48-H98=1.0901 C48-H99=1.0896 C49-C48=1.5326 C49-C50=1.5336 C49-H100=1.0903 C49-H101=1.0904 C50-C49=1.5336 C50-C51=1.5292 C50-H102=1.0899 C50-H103=1.0913 C51-C46=1.5474 C51-C50=1.5292 C51-H104=1.0909 C51-H105=1.0932 C52-C53=1.5235 C52-H106=1.0864 C52-H107=1.0874 C52-H108=1.0869 C53-C52=1.5235 C53-C54=1.5265 C53-H109=1.0914 C53-H110=1.0927 C54-C53=1.5265 C54-O55=1.4370 C54-H111=1.0920 C54-H112=1.0943 O55-C54=1.4370 O55-C56=1.3307 C56-O55=1.3307 C56-O57=1.2218 C56-N58=1.3485 O57-C56=1.2218 N58-C56=1.3485 N58-C59=1.4387 N58-H128=1.0091 C59-N58=1.4387 C59-C60=1.5647 C59-H114=1.0953 C59-H115=1.1056 C60-N9=1.4671 C60-C59=1.5647 C60-C61=1.5520 C60-C65=1.5453 C61-C60=1.5520 C61-C62=1.5280 C61-H116=1.0901 C61-H117=1.0932 C62-C61=1.5280 C62-C63=1.5339 C62-H118=1.0903 C62-H119=1.0912 C63-C62=1.5339 C63-C64=1.5322 C63-H120=1.0904 C63-H121=1.0907 C64-C63=1.5322 C64-C65=1.5287 C64-H122=1.0897 C64-H123=1.0905 C65-C60=1.5453 C65-C64=1.5287 C65-H124=1.0897 C65-H125=1.0910 H66-C24=1.0873 H67-C24=1.0866 H68-C24=1.0879 H69-C25=1.0920 H70-C25=1.0906 H71-C26=1.0948 H72-C26=1.0914 H73-N30=1.0081 H74-C31=1.0914 H75-C31=1.0952 H76-C33=1.0913 H77-C33=1.0912 H78-C34=1.0910 H79-C34=1.0903 H80-C35=1.0902 H81-C35=1.0917 H82-C36=1.0892 H83-C36=1.0913 H84-C37=1.0870 H85-C37=1.0922 H86-C38=1.0874 H87-C38=1.0874 H88-C38=1.0864 H89-C39=1.0908 H90-C39=1.0909 H91-C40=1.0954 H92-C40=1.0960 H93-N44=1.0095 H94-C45=1.0949 H95-C45=1.0985 H96-C47=1.0875 H97-C47=1.0905 H98-C48=1.0901 H99-C48=1.0896 H100-C49=1.0903 H101-C49=1.0904 H102-C50=1.0899 H103-C50=1.0913 H104-C51=1.0909 H105-C51=1.0932 H106-C52=1.0864 H107-C52=1.0874 H108-C52=1.0869 H109-C53=1.0914 H110-C53=1.0927 H111-C54=1.0920 H112-C54=1.0943 H113-N126=1.0148 H114-C59=1.0953 H115-C59=1.1056 H116-C61=1.0901 H117-C61=1.0932 H118-C62=1.0903 H119-C62=1.0912 H120-C63=1.0904 H121-C63=1.0907 H122-C64=1.0897 H123-C64=1.0905 H124-C65=1.0897 H125-C65=1.0910 N126-Mo8=1.8917 N126-H113=1.0148 N126-H127=1.0167 H127-N126=1.0167 H128-N58=1.0091 C H Rav=1.0918 sigma=0.0036 Rmin=1.0864 Rmax=1.1056 69 C C Rav=1.5358 sigma=0.0119 Rmin=1.5217 Rmax=1.5647 30 N H Rav=1.0116 sigma=0.0034 Rmin=1.0081 Rmax=1.0167 5 N C Rav=1.4371 sigma=0.0460 Rmin=1.3470 Rmax=1.4827 15 O C Rav=1.3307 sigma=0.0889 Rmin=1.2140 Rmax=1.4370 9 Mo C Rav=2.8587 sigma=0.0000 Rmin=2.8587 Rmax=2.8587 1 Mo N Rav=2.0085 sigma=0.1383 Rmin=1.8917 Rmax=2.2803 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.16 C32-N1-C2=110.54 C32-N1-Mo8=129.65 C3-C2-N1=111.81 H20-C2-N1=110.96 H20-C2-C3=107.76 H21-C2-N1=109.48 H21-C2-C3=109.41 H21-C2-H20=107.31 N4-C3-C2=109.89 H22-C3-C2=109.21 H22-C3-N4=107.91 H23-C3-C2=109.93 H23-C3-N4=111.37 H23-C3-H22=108.48 C5-N4-C3=111.50 Mo8-N4-C3=104.43 Mo8-N4-C5=105.80 C11-N4-C3=111.85 C11-N4-C5=111.02 C11-N4-Mo8=111.91 C6-C5-N4=107.78 H18-C5-N4=109.03 H18-C5-C6=109.22 H19-C5-N4=111.52 H19-C5-C6=111.05 H19-C5-H18=108.20 N7-C6-C5=108.71 H16-C6-C5=108.12 H16-C6-N7=111.56 H17-C6-C5=109.99 H17-C6-N7=110.35 H17-C6-H16=108.08 Mo8-N7-C6=121.91 C46-N7-C6=115.34 C46-N7-Mo8=122.34 N4-Mo8-N1= 77.27 N7-Mo8-N1=106.71 N7-Mo8-N4= 76.79 N9-Mo8-N1=130.85 N9-Mo8-N4= 74.38 N9-Mo8-N7=104.78 C10-Mo8-N1=129.01 C10-Mo8-N4= 54.85 C10-Mo8-N7= 80.55 C10-Mo8-N9= 27.79 N126-Mo8-N1=106.20 N126-Mo8-N4=167.30 N126-Mo8-N7=113.02 N126-Mo8-N9= 94.77 N126-Mo8-C10=117.15 C10-N9-Mo8=112.93 C60-N9-Mo8=125.91 C60-N9-C10=119.71 N9-C10-Mo8= 39.28 C11-C10-Mo8= 85.64 C11-C10-N9=107.48 H12-C10-Mo8= 86.84 H12-C10-N9=108.80 H12-C10-C11=109.73 H13-C10-Mo8=152.88 H13-C10-N9=113.62 H13-C10-C11=109.94 H13-C10-H12=107.25 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8= 4.36 C3-C2-N1-C32=192.79 H20-C2-N1-Mo8=244.02 H20-C2-N1-C32= 72.45 H21-C2-N1-Mo8=125.77 H21-C2-N1-C32=314.20 N4-C3-C2-N1= 28.49 N4-C3-C2-H20=150.68 N4-C3-C2-H21=267.04 H22-C3-C2-N1=270.30 H22-C3-C2-H20= 32.49 H22-C3-C2-H21=148.85 H23-C3-C2-N1=151.40 H23-C3-C2-H20=273.59 H23-C3-C2-H21= 29.95 C5-N4-C3-C2= 71.52 C5-N4-C3-H22=190.51 C5-N4-C3-H23=309.47 Mo8-N4-C3-C2=317.72 Mo8-N4-C3-H22= 76.72 Mo8-N4-C3-H23=195.67 C11-N4-C3-C2=196.51 C11-N4-C3-H22=315.50 C11-N4-C3-H23= 74.45 C6-C5-N4-C3=201.83 C6-C5-N4-Mo8=314.77 C6-C5-N4-C11= 76.38 H18-C5-N4-C3=320.27 H18-C5-N4-Mo8= 73.22 H18-C5-N4-C11=194.83 H19-C5-N4-C3= 79.69 H19-C5-N4-Mo8=192.63 H19-C5-N4-C11=314.24 N7-C6-C5-N4= 42.77 N7-C6-C5-H18=284.44 N7-C6-C5-H19=165.20 H16-C6-C5-N4=164.04 H16-C6-C5-H18= 45.71 H16-C6-C5-H19=286.47 H17-C6-C5-N4=281.84 H17-C6-C5-H18=163.52 H17-C6-C5-H19= 44.27 Mo8-N7-C6-C5=341.51 Mo8-N7-C6-H16=222.37 Mo8-N7-C6-H17=102.21 C46-N7-C6-C5=168.70 C46-N7-C6-H16= 49.56 C46-N7-C6-H17=289.40 N4-Mo8-N1-C2=338.07 N4-Mo8-N1-C32=147.80 N7-Mo8-N1-C2=266.27 N7-Mo8-N1-C32= 76.00 N9-Mo8-N1-C2= 33.99 N9-Mo8-N1-C32=203.72 C10-Mo8-N1-C2=357.57 C10-Mo8-N1-C32=167.30 N126-Mo8-N1-C2=145.45 N126-Mo8-N1-C32=315.18 N1-Mo8-N4-C3= 35.41 N1-Mo8-N4-C5=277.63 N1-Mo8-N4-C11=156.59 N7-Mo8-N4-C3=146.25 N7-Mo8-N4-C5= 28.48 N7-Mo8-N4-C11=267.44 N9-Mo8-N4-C3=255.99 N9-Mo8-N4-C5=138.21 N9-Mo8-N4-C11= 17.18 C10-Mo8-N4-C3=233.90 C10-Mo8-N4-C5=116.13 C10-Mo8-N4-C11=355.09 N126-Mo8-N4-C3=288.04 N126-Mo8-N4-C5=170.26 N126-Mo8-N4-C11= 49.22 N1-Mo8-N7-C6= 66.91 N1-Mo8-N7-C46=239.22 N4-Mo8-N7-C6=354.78 N4-Mo8-N7-C46=167.09 N9-Mo8-N7-C6=285.14 N9-Mo8-N7-C46= 97.45 C10-Mo8-N7-C6=298.87 C10-Mo8-N7-C46=111.18 N126-Mo8-N7-C6=183.28 N126-Mo8-N7-C46=355.59 C10-N9-Mo8-N1=261.72 C10-N9-Mo8-N4=318.75 C10-N9-Mo8-N7= 30.14 C10-N9-Mo8-N126=145.47 C60-N9-Mo8-N1= 67.82 C60-N9-Mo8-N4=124.85 C60-N9-Mo8-N7=196.24 C60-N9-Mo8-C10=166.10 C60-N9-Mo8-N126=311.57 Mo8-C10-N9-C60=192.95 C11-C10-N9-Mo8= 59.29 C11-C10-N9-C60=252.23 H12-C10-N9-Mo8=300.53 H12-C10-N9-C60=133.48 H13-C10-N9-Mo8=181.14 H13-C10-N9-C60= 14.09 CMA Distance (Angstroems) --------------------------- R(CMA): 4.8831 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 296 : : # atomic orbitals 295 : : # shells 183 : : # electrons 311 : : 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 -173.1943532 -0.173194E+03 0.847E-05 1.35 0.0 T 2 -173.1943532 0.114795E-09 0.160E-04 1.35 55.4 T 3 -173.1943532 -0.174310E-09 0.287E-05 1.35 307.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7811029 -21.2549 ... ... ... ... 150 2.0000 -0.4327784 -11.7765 151 2.0000 -0.4297591 -11.6943 152 2.0000 -0.4210556 -11.4575 153 2.0000 -0.4107796 -11.1779 154 2.0000 -0.3936722 -10.7124 155 2.0000 -0.3853986 -10.4872 156 1.0000 -0.3423718 -9.3164 (HOMO) 157 -0.2928879 -7.9699 (LUMO) 158 -0.2552496 -6.9457 159 -0.2421789 -6.5900 160 -0.2338528 -6.3635 161 -0.2186517 -5.9498 ... ... ... 295 2.2450904 61.0920 ------------------------------------------------------------- HL-Gap 0.0494839 Eh 1.3465 eV Fermi-level -0.3407575 Eh -9.2725 eV SCC (total) 0 d, 0 h, 0 min, 0.194 sec SCC setup ... 0 min, 0.004 sec ( 2.039%) Dispersion ... 0 min, 0.004 sec ( 2.121%) classical contributions ... 0 min, 0.001 sec ( 0.260%) integral evaluation ... 0 min, 0.018 sec ( 9.120%) iterations ... 0 min, 0.051 sec ( 26.233%) molecular gradient ... 0 min, 0.115 sec ( 59.304%) printout ... 0 min, 0.002 sec ( 0.905%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -171.170300487906 Eh :: :: total w/o Gsasa/hb -171.125752334752 Eh :: :: gradient norm 0.000784139969 Eh/a0 :: :: HOMO-LUMO gap 1.346526452287 eV :: ::.................................................:: :: SCC energy -173.194353238985 Eh :: :: -> isotropic ES 0.317669742714 Eh :: :: -> anisotropic ES -0.003571130631 Eh :: :: -> anisotropic XC 0.064948166918 Eh :: :: -> dispersion -0.163273220981 Eh :: :: -> Gsolv -0.104313385959 Eh :: :: -> Gelec -0.059765232806 Eh :: :: -> Gsasa -0.049072033025 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.014236763711 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00078 estimated CPU time 72.47 min estimated wall time 9.06 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.17 4.16 9.65 14.40 21.51 25.59 eigval : 27.56 30.90 34.56 37.60 43.22 46.57 eigval : 48.17 52.64 55.38 66.03 67.44 69.63 eigval : 74.35 77.00 79.85 86.68 90.81 93.04 eigval : 102.09 107.05 113.16 115.60 123.65 135.52 eigval : 138.07 144.11 154.95 157.76 163.22 165.01 eigval : 171.91 175.13 189.69 192.75 201.67 206.35 eigval : 211.64 217.60 222.09 227.75 229.23 232.39 eigval : 235.77 239.78 247.00 249.94 257.94 259.51 eigval : 266.42 267.47 273.11 276.58 281.69 303.02 eigval : 316.67 321.50 324.14 326.51 343.03 345.46 eigval : 354.51 360.58 369.11 377.94 388.91 396.78 eigval : 401.04 406.37 418.15 421.46 425.09 434.26 eigval : 449.98 455.63 457.42 461.51 467.50 473.59 eigval : 477.20 483.74 491.34 501.83 513.44 539.75 eigval : 548.34 554.91 559.78 561.07 564.87 571.67 eigval : 582.99 592.20 602.33 620.19 633.57 642.03 eigval : 657.20 662.16 671.90 678.93 683.06 686.38 eigval : 690.53 705.09 738.59 758.91 775.20 788.30 eigval : 789.41 796.57 798.19 801.72 807.50 810.27 eigval : 812.12 836.56 848.56 856.36 873.63 880.49 eigval : 885.86 887.30 895.20 896.50 897.32 904.89 eigval : 905.23 910.65 913.17 914.11 927.25 931.14 eigval : 941.51 946.24 955.99 964.35 964.94 966.02 eigval : 968.61 971.27 972.07 978.79 982.01 983.30 eigval : 986.40 987.57 1000.74 1006.54 1010.01 1015.07 eigval : 1017.97 1029.11 1033.14 1034.62 1045.81 1050.28 eigval : 1064.30 1066.19 1072.93 1079.60 1090.46 1090.64 eigval : 1092.48 1092.82 1094.39 1095.08 1098.07 1108.86 eigval : 1112.98 1114.52 1118.41 1119.30 1125.00 1129.68 eigval : 1131.83 1137.48 1138.55 1142.68 1143.31 1145.24 eigval : 1145.47 1147.31 1149.26 1149.73 1152.97 1154.19 eigval : 1158.12 1159.20 1159.75 1163.38 1163.83 1166.38 eigval : 1172.15 1179.98 1181.61 1183.53 1193.11 1197.43 eigval : 1199.50 1200.40 1212.44 1222.70 1224.06 1224.38 eigval : 1226.67 1228.97 1232.66 1233.81 1236.69 1237.00 eigval : 1239.59 1240.89 1246.41 1250.45 1252.49 1256.11 eigval : 1256.96 1259.23 1259.60 1260.70 1270.30 1271.94 eigval : 1289.80 1293.82 1299.04 1303.28 1305.38 1306.77 eigval : 1310.07 1315.54 1320.62 1322.43 1322.90 1323.53 eigval : 1327.61 1331.85 1333.04 1337.14 1338.60 1338.75 eigval : 1342.10 1342.62 1345.87 1346.30 1347.71 1349.16 eigval : 1349.19 1350.16 1351.39 1355.68 1359.42 1360.04 eigval : 1404.57 1409.30 1411.59 1412.68 1416.36 1419.98 eigval : 1420.88 1426.13 1427.95 1430.32 1438.04 1454.41 eigval : 1456.51 1463.77 1465.11 1471.45 1471.84 1472.40 eigval : 1474.08 1475.91 1476.81 1479.91 1485.44 1485.58 eigval : 1487.21 1489.10 1490.80 1491.86 1491.91 1492.92 eigval : 1493.83 1494.78 1496.29 1496.49 1496.76 1500.80 eigval : 1501.88 1504.48 1510.91 1514.04 1516.48 1517.82 eigval : 1527.99 1703.11 1718.93 1742.06 2794.92 2860.14 eigval : 2873.55 2886.15 2898.27 2899.77 2905.03 2908.64 eigval : 2917.91 2923.61 2924.06 2933.90 2939.75 2939.94 eigval : 2953.34 2954.18 2959.18 2960.07 2960.26 2962.90 eigval : 2967.03 2967.75 2968.32 2971.07 2972.17 2974.38 eigval : 2974.70 2976.43 2978.53 2978.65 2980.24 2981.96 eigval : 2983.05 2984.25 2984.67 2987.35 2988.70 2990.26 eigval : 2991.29 2991.51 2991.74 2992.81 2993.91 2996.74 eigval : 2997.34 2997.72 2998.10 2999.93 3001.38 3002.01 eigval : 3002.92 3006.03 3006.29 3008.41 3008.53 3009.31 eigval : 3016.35 3020.31 3029.78 3030.35 3032.25 3036.46 eigval : 3037.24 3040.12 3041.16 3044.37 3047.47 3052.73 eigval : 3052.92 3341.06 3375.55 3436.88 3439.14 3443.94 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7811030 -21.2549 ... ... ... ... 144 2.0000 -0.4434264 -12.0662 145 2.0000 -0.4403491 -11.9825 146 2.0000 -0.4394866 -11.9590 147 2.0000 -0.4372517 -11.8982 148 2.0000 -0.4358290 -11.8595 149 2.0000 -0.4341577 -11.8140 150 2.0000 -0.4327784 -11.7765 151 2.0000 -0.4297590 -11.6943 152 2.0000 -0.4210555 -11.4575 153 2.0000 -0.4107795 -11.1779 154 2.0000 -0.3936721 -10.7124 155 2.0000 -0.3853985 -10.4872 156 1.0000 -0.3423717 -9.3164 (HOMO) 157 -0.2928878 -7.9699 (LUMO) 158 -0.2552494 -6.9457 159 -0.2421788 -6.5900 160 -0.2338528 -6.3635 161 -0.2186517 -5.9498 162 -0.2170189 -5.9054 163 -0.1223063 -3.3281 164 -0.0840998 -2.2885 165 -0.0771485 -2.0993 166 -0.0681409 -1.8542 167 -0.0586485 -1.5959 ... ... ... 295 2.2450905 61.0920 ------------------------------------------------------------- HL-Gap 0.0494839 Eh 1.3465 eV Fermi-level -0.3407574 Eh -9.2725 eV # Z covCN q C6AA α(0) 1 7 N 2.671 -0.290 27.478 7.785 2 6 C 3.847 -0.001 20.560 6.450 3 6 C 3.832 -0.022 20.934 6.510 4 7 N 3.506 -0.121 23.614 7.217 5 6 C 3.823 -0.022 20.950 6.513 6 6 C 3.823 -0.008 20.702 6.475 7 7 N 2.678 -0.259 26.707 7.675 8 42 Mo 4.925 0.536 361.759 39.119 9 7 N 2.680 -0.291 27.510 7.790 10 6 C 3.927 -0.009 20.675 6.462 11 6 C 3.781 -0.029 21.108 6.545 12 1 H 0.923 0.064 2.149 2.293 13 1 H 0.925 0.089 1.893 2.151 14 1 H 0.924 0.091 1.868 2.138 15 1 H 0.924 0.079 1.987 2.205 16 1 H 0.924 0.089 1.887 2.148 17 1 H 0.923 0.068 2.109 2.271 18 1 H 0.924 0.085 1.930 2.172 19 1 H 0.924 0.087 1.907 2.160 20 1 H 0.923 0.058 2.221 2.330 21 1 H 0.923 0.066 2.130 2.282 22 1 H 0.924 0.075 2.030 2.228 23 1 H 0.923 0.084 1.937 2.176 24 6 C 3.752 -0.110 22.658 6.788 25 6 C 3.799 -0.063 21.709 6.634 26 6 C 3.699 0.076 19.466 6.310 27 8 O 1.706 -0.315 19.260 5.925 28 6 C 2.655 0.405 20.168 7.347 29 8 O 0.857 -0.508 23.971 6.564 30 7 N 2.686 -0.240 26.264 7.611 31 6 C 3.752 -0.003 20.690 6.487 32 6 C 3.868 0.070 19.377 6.259 33 6 C 3.807 -0.075 21.931 6.667 34 6 C 3.802 -0.064 21.725 6.636 35 6 C 3.803 -0.064 21.731 6.637 36 6 C 3.801 -0.063 21.717 6.635 37 6 C 3.806 -0.071 21.860 6.656 38 6 C 3.753 -0.115 22.751 6.802 39 6 C 3.800 -0.064 21.734 6.638 40 6 C 3.701 0.081 19.377 6.295 41 8 O 1.708 -0.293 18.872 5.865 42 6 C 2.654 0.402 20.213 7.356 43 8 O 0.857 -0.516 24.152 6.589 44 7 N 2.686 -0.185 25.020 7.429 45 6 C 3.745 -0.015 20.913 6.524 46 6 C 3.905 0.061 19.498 6.277 47 6 C 3.808 -0.081 22.043 6.683 48 6 C 3.803 -0.065 21.741 6.638 49 6 C 3.803 -0.067 21.773 6.643 50 6 C 3.802 -0.061 21.673 6.628 51 6 C 3.809 -0.072 21.867 6.656 52 6 C 3.753 -0.115 22.763 6.803 53 6 C 3.799 -0.062 21.699 6.633 54 6 C 3.696 0.069 19.596 6.332 55 8 O 1.707 -0.288 18.782 5.851 56 6 C 2.652 0.405 20.166 7.347 57 8 O 0.858 -0.523 24.308 6.610 58 7 N 2.686 -0.187 25.054 7.434 59 6 C 3.754 -0.009 20.790 6.502 60 6 C 3.874 0.068 19.402 6.263 61 6 C 3.806 -0.066 21.758 6.640 62 6 C 3.802 -0.061 21.679 6.629 63 6 C 3.803 -0.065 21.753 6.640 64 6 C 3.802 -0.064 21.731 6.637 65 6 C 3.808 -0.078 21.986 6.675 66 1 H 0.925 0.049 2.337 2.391 67 1 H 0.925 0.050 2.322 2.383 68 1 H 0.925 0.039 2.468 2.457 69 1 H 0.924 0.045 2.382 2.414 70 1 H 0.924 0.055 2.260 2.351 71 1 H 0.924 0.051 2.308 2.376 72 1 H 0.924 0.064 2.152 2.294 73 1 H 0.860 0.243 0.913 1.497 74 1 H 0.924 0.083 1.950 2.184 75 1 H 0.924 0.076 2.018 2.221 76 1 H 0.924 0.059 2.212 2.326 77 1 H 0.924 0.045 2.378 2.412 78 1 H 0.924 0.052 2.299 2.371 79 1 H 0.924 0.051 2.306 2.375 80 1 H 0.925 0.045 2.381 2.413 81 1 H 0.924 0.034 2.535 2.490 82 1 H 0.925 0.030 2.585 2.514 83 1 H 0.924 0.044 2.400 2.423 84 1 H 0.925 0.061 2.192 2.315 85 1 H 0.924 0.030 2.584 2.514 86 1 H 0.925 0.045 2.377 2.411 87 1 H 0.925 0.046 2.373 2.409 88 1 H 0.925 0.056 2.251 2.346 89 1 H 0.924 0.059 2.215 2.327 90 1 H 0.924 0.058 2.221 2.330 91 1 H 0.924 0.052 2.300 2.372 92 1 H 0.924 0.049 2.339 2.392 93 1 H 0.860 0.200 1.107 1.648 94 1 H 0.924 0.073 2.058 2.244 95 1 H 0.924 0.096 1.821 2.110 96 1 H 0.925 0.062 2.175 2.306 97 1 H 0.924 0.059 2.211 2.325 98 1 H 0.925 0.054 2.270 2.356 99 1 H 0.925 0.050 2.323 2.384 100 1 H 0.924 0.045 2.389 2.417 101 1 H 0.924 0.045 2.382 2.414 102 1 H 0.925 0.036 2.501 2.473 103 1 H 0.924 0.040 2.444 2.445 104 1 H 0.924 0.041 2.431 2.438 105 1 H 0.924 0.067 2.124 2.279 106 1 H 0.925 0.056 2.243 2.342 107 1 H 0.925 0.042 2.422 2.434 108 1 H 0.925 0.051 2.302 2.373 109 1 H 0.924 0.059 2.213 2.326 110 1 H 0.924 0.040 2.448 2.447 111 1 H 0.924 0.073 2.056 2.242 112 1 H 0.924 0.064 2.157 2.297 113 1 H 0.866 0.209 1.062 1.614 114 1 H 0.924 0.070 2.090 2.261 115 1 H 0.945 0.098 1.802 2.098 116 1 H 0.925 0.035 2.511 2.478 117 1 H 0.924 0.056 2.249 2.345 118 1 H 0.924 0.033 2.544 2.494 119 1 H 0.924 0.039 2.462 2.454 120 1 H 0.924 0.042 2.424 2.435 121 1 H 0.924 0.043 2.403 2.424 122 1 H 0.925 0.047 2.360 2.403 123 1 H 0.924 0.052 2.300 2.372 124 1 H 0.925 0.057 2.238 2.340 125 1 H 0.924 0.056 2.245 2.343 126 7 N 2.575 -0.495 33.173 8.554 127 1 H 0.861 0.209 1.059 1.612 128 1 H 0.860 0.202 1.098 1.641 Mol. C6AA /au·bohr⁶ : 140439.934637 Mol. C8AA /au·bohr⁸ : 3447658.329101 Mol. α(0) /au : 565.747486 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 3.327 -- 8 Mo 1.087 2 C 0.999 32 C 0.965 2 6 C 3.981 -- 1 N 0.999 3 C 0.982 20 H 0.952 21 H 0.950 3 6 C 3.968 -- 2 C 0.982 4 N 0.974 23 H 0.962 22 H 0.948 4 7 N 3.453 -- 3 C 0.974 5 C 0.968 11 C 0.968 8 Mo 0.379 5 6 C 3.963 -- 6 C 0.990 4 N 0.968 19 H 0.958 18 H 0.939 6 6 C 3.970 -- 5 C 0.990 7 N 0.986 16 H 0.946 17 H 0.943 7 7 N 3.354 -- 8 Mo 1.159 6 C 0.986 46 C 0.973 8 42 Mo 6.201 -- 126 N 1.222 7 N 1.159 1 N 1.087 9 N 1.025 4 N 0.379 9 7 N 3.251 -- 8 Mo 1.025 10 C 1.004 60 C 0.981 10 6 C 3.979 -- 9 N 1.004 11 C 0.969 13 H 0.948 12 H 0.932 11 6 C 3.957 -- 10 C 0.969 4 N 0.968 15 H 0.962 14 H 0.959 12 1 H 0.992 -- 10 C 0.932 13 1 H 0.991 -- 10 C 0.948 14 1 H 0.990 -- 11 C 0.959 15 1 H 0.993 -- 11 C 0.962 16 1 H 0.991 -- 6 C 0.946 17 1 H 0.992 -- 6 C 0.943 18 1 H 0.992 -- 5 C 0.939 19 1 H 0.991 -- 5 C 0.958 20 1 H 0.996 -- 2 C 0.952 21 1 H 0.995 -- 2 C 0.950 22 1 H 0.994 -- 3 C 0.948 23 1 H 0.991 -- 3 C 0.962 24 6 C 3.995 -- 25 C 1.020 68 H 0.987 66 H 0.987 67 H 0.986 25 6 C 3.993 -- 24 C 1.020 26 C 1.000 69 H 0.976 70 H 0.973 26 6 C 3.915 -- 25 C 1.000 71 H 0.970 72 H 0.968 27 O 0.931 27 8 O 2.232 -- 28 C 1.067 26 C 0.931 29 O 0.127 28 6 C 3.940 -- 29 O 1.596 30 N 1.229 27 O 1.067 29 8 O 1.934 -- 28 C 1.596 30 N 0.164 27 O 0.127 30 7 N 3.394 -- 28 C 1.229 31 C 0.987 73 H 0.879 29 O 0.164 31 6 C 3.956 -- 30 N 0.987 32 C 0.963 74 H 0.958 75 H 0.908 32 6 C 3.966 -- 37 C 0.975 1 N 0.965 31 C 0.963 33 C 0.955 33 6 C 3.989 -- 34 C 1.007 77 H 0.966 32 C 0.955 76 H 0.952 34 6 C 3.992 -- 35 C 1.010 33 C 1.007 79 H 0.975 78 H 0.974 35 6 C 3.996 -- 34 C 1.010 36 C 1.001 80 H 0.978 81 H 0.978 36 6 C 3.993 -- 37 C 1.004 35 C 1.001 83 H 0.979 82 H 0.979 37 6 C 3.991 -- 36 C 1.004 32 C 0.975 85 H 0.972 84 H 0.969 38 6 C 3.992 -- 39 C 1.017 86 H 0.987 87 H 0.987 88 H 0.985 39 6 C 3.989 -- 38 C 1.017 40 C 1.005 90 H 0.976 89 H 0.975 40 6 C 3.911 -- 39 C 1.005 91 H 0.970 92 H 0.970 41 O 0.924 41 8 O 2.257 -- 42 C 1.100 40 C 0.924 43 O 0.128 42 6 C 3.941 -- 43 O 1.565 44 N 1.223 41 O 1.100 43 8 O 1.936 -- 42 C 1.565 44 N 0.158 41 O 0.128 44 7 N 3.421 -- 42 C 1.223 45 C 1.000 93 H 0.928 43 O 0.158 45 6 C 3.952 -- 44 N 1.000 94 H 0.962 46 C 0.938 95 H 0.911 46 6 C 3.967 -- 47 C 0.977 7 N 0.973 51 C 0.962 45 C 0.938 47 6 C 3.988 -- 48 C 1.008 46 C 0.977 96 H 0.968 97 H 0.967 48 6 C 3.995 -- 47 C 1.008 49 C 1.005 98 H 0.976 99 H 0.971 49 6 C 3.994 -- 48 C 1.005 50 C 1.004 100 H 0.980 101 H 0.980 50 6 C 3.994 -- 51 C 1.006 49 C 1.004 103 H 0.977 102 H 0.976 51 6 C 3.989 -- 50 C 1.006 46 C 0.962 104 H 0.949 105 H 0.943 52 6 C 3.992 -- 53 C 1.017 108 H 0.986 107 H 0.986 106 H 0.985 53 6 C 3.992 -- 52 C 1.017 54 C 1.000 110 H 0.978 109 H 0.976 54 6 C 3.903 -- 53 C 1.000 111 H 0.968 112 H 0.968 55 O 0.919 55 8 O 2.272 -- 56 C 1.116 54 C 0.919 57 O 0.127 56 6 C 3.939 -- 57 O 1.536 58 N 1.226 55 O 1.116 57 8 O 1.935 -- 56 C 1.536 58 N 0.152 55 O 0.127 58 7 N 3.422 -- 56 C 1.226 59 C 1.001 128 H 0.927 57 O 0.152 59 6 C 3.951 -- 58 N 1.001 114 H 0.959 60 C 0.937 115 H 0.887 60 6 C 3.972 -- 9 N 0.981 65 C 0.977 61 C 0.962 59 C 0.937 61 6 C 3.990 -- 62 C 1.006 60 C 0.962 117 H 0.961 116 H 0.958 62 6 C 3.995 -- 61 C 1.006 63 C 1.004 119 H 0.977 118 H 0.976 63 6 C 3.995 -- 64 C 1.005 62 C 1.004 120 H 0.981 121 H 0.980 64 6 C 3.995 -- 65 C 1.008 63 C 1.005 123 H 0.977 122 H 0.973 65 6 C 3.990 -- 64 C 1.008 60 C 0.977 125 H 0.969 124 H 0.966 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.997 -- 24 C 0.986 68 1 H 0.999 -- 24 C 0.987 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.997 -- 25 C 0.973 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.995 -- 26 C 0.968 73 1 H 0.941 -- 30 N 0.879 74 1 H 0.992 -- 31 C 0.958 75 1 H 0.993 -- 31 C 0.908 76 1 H 0.996 -- 33 C 0.952 77 1 H 0.997 -- 33 C 0.966 78 1 H 0.996 -- 34 C 0.974 79 1 H 0.997 -- 34 C 0.975 80 1 H 0.998 -- 35 C 0.978 81 1 H 0.999 -- 35 C 0.978 82 1 H 0.999 -- 36 C 0.979 83 1 H 0.997 -- 36 C 0.979 84 1 H 0.996 -- 37 C 0.969 85 1 H 0.999 -- 37 C 0.972 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.997 -- 38 C 0.985 89 1 H 0.997 -- 39 C 0.975 90 1 H 0.997 -- 39 C 0.976 91 1 H 0.997 -- 40 C 0.970 92 1 H 0.997 -- 40 C 0.970 93 1 H 0.958 -- 44 N 0.928 94 1 H 0.994 -- 45 C 0.962 95 1 H 0.990 -- 45 C 0.911 96 1 H 0.996 -- 47 C 0.968 97 1 H 0.996 -- 47 C 0.967 98 1 H 0.996 -- 48 C 0.976 99 1 H 0.997 -- 48 C 0.971 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.998 -- 49 C 0.980 102 1 H 0.998 -- 50 C 0.976 103 1 H 0.997 -- 50 C 0.977 104 1 H 0.998 -- 51 C 0.949 105 1 H 0.995 -- 51 C 0.943 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.998 -- 52 C 0.986 108 1 H 0.997 -- 52 C 0.986 109 1 H 0.996 -- 53 C 0.976 110 1 H 0.998 -- 53 C 0.978 111 1 H 0.994 -- 54 C 0.968 112 1 H 0.996 -- 54 C 0.968 113 1 H 0.947 -- 126 N 0.879 114 1 H 0.994 -- 59 C 0.959 115 1 H 0.990 -- 59 C 0.887 116 1 H 0.998 -- 61 C 0.958 117 1 H 0.996 -- 61 C 0.961 118 1 H 0.998 -- 62 C 0.976 119 1 H 0.998 -- 62 C 0.977 120 1 H 0.998 -- 63 C 0.981 121 1 H 0.998 -- 63 C 0.980 122 1 H 0.998 -- 64 C 0.973 123 1 H 0.997 -- 64 C 0.977 124 1 H 0.997 -- 65 C 0.966 125 1 H 0.996 -- 65 C 0.969 126 7 N 3.262 -- 8 Mo 1.222 127 H 0.882 113 H 0.879 127 1 H 0.946 -- 126 N 0.882 128 1 H 0.958 -- 58 N 0.927 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.309 -11.557 7.933 full: -5.937 -11.218 8.401 38.687 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -39.223 131.279 61.153 -78.777 -108.805 -21.930 q+dip: -39.486 125.554 49.979 -81.429 -110.560 -10.493 full: -40.954 125.060 51.626 -82.098 -109.892 -10.671 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 847.0161593 center of mass at/Å : -4.0651668 -2.9051863 4.4033631 moments of inertia/u·Å² : 0.1057145E+05 0.1211407E+05 0.1286945E+05 rotational constants/cm⁻¹ : 0.1594637E-02 0.1391574E-02 0.1309895E-02 * 123 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4604174 2 6 C 3 6 C 1.5319043 3 6 C 4 7 N 1.4612784 4 7 N 5 6 C 1.4634194 5 6 C 6 6 C 1.5218207 6 6 C 7 7 N 1.4601947 1 7 N 8 42 Mo 1.9576194 7 7 N 8 42 Mo 1.9478411 8 42 Mo 9 7 N 1.9649957 (max) 9 7 N 10 6 C 1.4473238 4 7 N 11 6 C 1.4720917 10 6 C 11 6 C 1.5389036 10 6 C 12 1 H 1.0982579 10 6 C 13 1 H 1.0886262 11 6 C 14 1 H 1.0925530 11 6 C 15 1 H 1.0927477 6 6 C 16 1 H 1.0933206 6 6 C 17 1 H 1.1000483 5 6 C 18 1 H 1.0920554 5 6 C 19 1 H 1.0976413 2 6 C 20 1 H 1.0981560 2 6 C 21 1 H 1.0982930 3 6 C 22 1 H 1.0930583 3 6 C 23 1 H 1.0983269 24 6 C 25 6 C 1.5244615 25 6 C 26 6 C 1.5270782 26 6 C 27 8 O 1.4334482 27 8 O 28 6 C 1.3495405 28 6 C 29 8 O 1.2139922 28 6 C 30 7 N 1.3470192 30 7 N 31 6 C 1.4449998 31 6 C 32 6 C 1.5425691 33 6 C 34 6 C 1.5290383 34 6 C 35 6 C 1.5243670 35 6 C 36 6 C 1.5378178 36 6 C 37 6 C 1.5334882 38 6 C 39 6 C 1.5237220 39 6 C 40 6 C 1.5217416 40 6 C 41 8 O 1.4343595 41 8 O 42 6 C 1.3368249 42 6 C 43 8 O 1.2183733 42 6 C 44 7 N 1.3493001 44 7 N 45 6 C 1.4402136 7 7 N 46 6 C 1.4737292 47 6 C 48 6 C 1.5282683 48 6 C 49 6 C 1.5326494 49 6 C 50 6 C 1.5335995 50 6 C 51 6 C 1.5291641 52 6 C 53 6 C 1.5234891 53 6 C 54 6 C 1.5265070 54 6 C 55 8 O 1.4370081 55 8 O 56 6 C 1.3306899 56 6 C 57 8 O 1.2217615 56 6 C 58 7 N 1.3485368 58 7 N 59 6 C 1.4387258 9 7 N 60 6 C 1.4671073 61 6 C 62 6 C 1.5280031 62 6 C 63 6 C 1.5339483 63 6 C 64 6 C 1.5321959 64 6 C 65 6 C 1.5286626 24 6 C 66 1 H 1.0872856 24 6 C 67 1 H 1.0866337 24 6 C 68 1 H 1.0879387 25 6 C 69 1 H 1.0920217 25 6 C 70 1 H 1.0905981 26 6 C 71 1 H 1.0948493 26 6 C 72 1 H 1.0913830 30 7 N 73 1 H 1.0081311 (min) 31 6 C 74 1 H 1.0914372 31 6 C 75 1 H 1.0952273 33 6 C 76 1 H 1.0912996 33 6 C 77 1 H 1.0912492 34 6 C 78 1 H 1.0910134 34 6 C 79 1 H 1.0903101 35 6 C 80 1 H 1.0901758 35 6 C 81 1 H 1.0917379 36 6 C 82 1 H 1.0892138 36 6 C 83 1 H 1.0913473 37 6 C 84 1 H 1.0870208 37 6 C 85 1 H 1.0921508 38 6 C 86 1 H 1.0874178 38 6 C 87 1 H 1.0874103 38 6 C 88 1 H 1.0863582 39 6 C 89 1 H 1.0908495 39 6 C 90 1 H 1.0908972 40 6 C 91 1 H 1.0954182 40 6 C 92 1 H 1.0960095 44 7 N 93 1 H 1.0094696 45 6 C 94 1 H 1.0949465 45 6 C 95 1 H 1.0984632 47 6 C 96 1 H 1.0875329 47 6 C 97 1 H 1.0905070 48 6 C 98 1 H 1.0900690 48 6 C 99 1 H 1.0896431 49 6 C 100 1 H 1.0902585 49 6 C 101 1 H 1.0904415 50 6 C 102 1 H 1.0899068 50 6 C 103 1 H 1.0913228 51 6 C 104 1 H 1.0909477 51 6 C 105 1 H 1.0932141 52 6 C 106 1 H 1.0863962 52 6 C 107 1 H 1.0873579 52 6 C 108 1 H 1.0868966 53 6 C 109 1 H 1.0914486 53 6 C 110 1 H 1.0927047 54 6 C 111 1 H 1.0920169 54 6 C 112 1 H 1.0942889 59 6 C 114 1 H 1.0952992 59 6 C 115 1 H 1.1055839 61 6 C 116 1 H 1.0900566 61 6 C 117 1 H 1.0932264 62 6 C 118 1 H 1.0902688 62 6 C 119 1 H 1.0912368 63 6 C 120 1 H 1.0903533 63 6 C 121 1 H 1.0907409 64 6 C 122 1 H 1.0896783 64 6 C 123 1 H 1.0904894 65 6 C 124 1 H 1.0897039 65 6 C 125 1 H 1.0909661 8 42 Mo 126 7 N 1.8917063 113 1 H 126 7 N 1.0147863 126 7 N 127 1 H 1.0167406 58 7 N 128 1 H 1.0090846 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0918305 1.1055839 1.0863582 6 C 6 C 22 1.5297000 1.5425691 1.5217416 1 H 7 N 5 1.0116425 1.0167406 1.0081311 6 C 7 N 14 1.4338827 1.4737292 1.3470192 6 C 8 O 9 1.3306665 1.4370081 1.2139922 7 N 42 Mo 4 1.9405406 1.9649957 1.8917063 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.17 4.16 9.65 14.40 21.51 25.59 eigval : 27.56 30.90 34.56 37.60 43.22 46.57 eigval : 48.17 52.64 55.38 66.03 67.44 69.63 eigval : 74.35 77.00 79.85 86.68 90.81 93.04 eigval : 102.09 107.05 113.16 115.60 123.65 135.52 eigval : 138.07 144.11 154.95 157.76 163.22 165.01 eigval : 171.91 175.13 189.69 192.75 201.67 206.35 eigval : 211.64 217.60 222.09 227.75 229.23 232.39 eigval : 235.77 239.78 247.00 249.94 257.94 259.51 eigval : 266.42 267.47 273.11 276.58 281.69 303.02 eigval : 316.67 321.50 324.14 326.51 343.03 345.46 eigval : 354.51 360.58 369.11 377.94 388.91 396.78 eigval : 401.04 406.37 418.15 421.46 425.09 434.26 eigval : 449.98 455.63 457.42 461.51 467.50 473.59 eigval : 477.20 483.74 491.34 501.83 513.44 539.75 eigval : 548.34 554.91 559.78 561.07 564.87 571.67 eigval : 582.99 592.20 602.33 620.19 633.57 642.03 eigval : 657.20 662.16 671.90 678.93 683.06 686.38 eigval : 690.53 705.09 738.59 758.91 775.20 788.30 eigval : 789.41 796.57 798.19 801.72 807.50 810.27 eigval : 812.12 836.56 848.56 856.36 873.63 880.49 eigval : 885.86 887.30 895.20 896.50 897.32 904.89 eigval : 905.23 910.65 913.17 914.11 927.25 931.14 eigval : 941.51 946.24 955.99 964.35 964.94 966.02 eigval : 968.61 971.27 972.07 978.79 982.01 983.30 eigval : 986.40 987.57 1000.74 1006.54 1010.01 1015.07 eigval : 1017.97 1029.11 1033.14 1034.62 1045.81 1050.28 eigval : 1064.30 1066.19 1072.93 1079.60 1090.46 1090.64 eigval : 1092.48 1092.82 1094.39 1095.08 1098.07 1108.86 eigval : 1112.98 1114.52 1118.41 1119.30 1125.00 1129.68 eigval : 1131.83 1137.48 1138.55 1142.68 1143.31 1145.24 eigval : 1145.47 1147.31 1149.26 1149.73 1152.97 1154.19 eigval : 1158.12 1159.20 1159.75 1163.38 1163.83 1166.38 eigval : 1172.15 1179.98 1181.61 1183.53 1193.11 1197.43 eigval : 1199.50 1200.40 1212.44 1222.70 1224.06 1224.38 eigval : 1226.67 1228.97 1232.66 1233.81 1236.69 1237.00 eigval : 1239.59 1240.89 1246.41 1250.45 1252.49 1256.11 eigval : 1256.96 1259.23 1259.60 1260.70 1270.30 1271.94 eigval : 1289.80 1293.82 1299.04 1303.28 1305.38 1306.77 eigval : 1310.07 1315.54 1320.62 1322.43 1322.90 1323.53 eigval : 1327.61 1331.85 1333.04 1337.14 1338.60 1338.75 eigval : 1342.10 1342.62 1345.87 1346.30 1347.71 1349.16 eigval : 1349.19 1350.16 1351.39 1355.68 1359.42 1360.04 eigval : 1404.57 1409.30 1411.59 1412.68 1416.36 1419.98 eigval : 1420.88 1426.13 1427.95 1430.32 1438.04 1454.41 eigval : 1456.51 1463.77 1465.11 1471.45 1471.84 1472.40 eigval : 1474.08 1475.91 1476.81 1479.91 1485.44 1485.58 eigval : 1487.21 1489.10 1490.80 1491.86 1491.91 1492.92 eigval : 1493.83 1494.78 1496.29 1496.49 1496.76 1500.80 eigval : 1501.88 1504.48 1510.91 1514.04 1516.48 1517.82 eigval : 1527.99 1703.11 1718.93 1742.06 2794.92 2860.14 eigval : 2873.55 2886.15 2898.27 2899.77 2905.03 2908.64 eigval : 2917.91 2923.61 2924.06 2933.90 2939.75 2939.94 eigval : 2953.34 2954.18 2959.18 2960.07 2960.26 2962.90 eigval : 2967.03 2967.75 2968.32 2971.07 2972.17 2974.38 eigval : 2974.70 2976.43 2978.53 2978.65 2980.24 2981.96 eigval : 2983.05 2984.25 2984.67 2987.35 2988.70 2990.26 eigval : 2991.29 2991.51 2991.74 2992.81 2993.91 2996.74 eigval : 2997.34 2997.72 2998.10 2999.93 3001.38 3002.01 eigval : 3002.92 3006.03 3006.29 3008.41 3008.53 3009.31 eigval : 3016.35 3020.31 3029.78 3030.35 3032.25 3036.46 eigval : 3037.24 3040.12 3041.16 3044.37 3047.47 3052.73 eigval : 3052.92 3341.06 3375.55 3436.88 3439.14 3443.94 reduced masses (amu) 1: 15.80 2: 16.15 3: 15.89 4: 18.20 5: 18.30 6: 15.92 7: 9.69 8: 10.77 9: 9.72 10: 10.62 11: 12.11 12: 11.22 13: 11.12 14: 10.75 15: 13.09 16: 11.86 17: 13.63 18: 9.00 19: 11.24 20: 9.92 21: 11.01 22: 9.92 23: 11.78 24: 15.76 25: 13.18 26: 13.80 27: 13.58 28: 14.41 29: 12.92 30: 11.94 31: 14.36 32: 13.98 33: 11.64 34: 10.92 35: 10.17 36: 12.83 37: 13.35 38: 12.84 39: 11.05 40: 10.29 41: 23.72 42: 15.71 43: 16.67 44: 17.64 45: 22.39 46: 15.79 47: 14.21 48: 13.59 49: 14.05 50: 14.93 51: 6.25 52: 14.83 53: 1.78 54: 10.82 55: 14.07 56: 12.91 57: 11.07 58: 14.96 59: 11.05 60: 12.23 61: 10.46 62: 14.76 63: 13.29 64: 10.85 65: 19.33 66: 13.91 67: 12.39 68: 13.39 69: 12.99 70: 12.12 71: 13.15 72: 8.38 73: 11.05 74: 10.70 75: 10.30 76: 9.73 77: 9.70 78: 9.82 79: 9.34 80: 12.02 81: 9.17 82: 10.28 83: 12.00 84: 10.71 85: 9.90 86: 9.09 87: 8.85 88: 9.35 89: 10.06 90: 10.73 91: 8.88 92: 6.79 93: 8.83 94: 3.69 95: 2.79 96: 9.80 97: 9.37 98: 10.90 99: 8.83 100: 9.51 101: 8.96 102: 7.11 103: 10.10 104: 19.64 105: 10.92 106: 10.61 107: 9.13 108: 10.71 109: 9.45 110: 11.68 111: 8.91 112: 12.23 113: 11.81 114: 12.40 115: 11.33 116: 7.02 117: 9.43 118: 9.60 119: 9.00 120: 2.20 121: 1.89 122: 3.84 123: 3.73 124: 4.25 125: 4.20 126: 3.96 127: 5.30 128: 6.16 129: 5.38 130: 6.43 131: 5.97 132: 6.19 133: 6.47 134: 6.37 135: 2.93 136: 7.20 137: 7.31 138: 7.84 139: 8.02 140: 5.46 141: 8.60 142: 7.00 143: 6.64 144: 7.99 145: 5.93 146: 7.94 147: 8.30 148: 8.53 149: 7.54 150: 7.28 151: 7.82 152: 8.48 153: 8.13 154: 7.25 155: 7.10 156: 6.99 157: 7.97 158: 7.56 159: 8.25 160: 8.78 161: 8.41 162: 10.02 163: 7.77 164: 7.89 165: 11.33 166: 11.31 167: 7.74 168: 7.37 169: 8.52 170: 8.56 171: 8.78 172: 8.62 173: 8.29 174: 8.51 175: 7.94 176: 8.70 177: 6.57 178: 6.63 179: 6.71 180: 8.78 181: 8.10 182: 9.75 183: 7.46 184: 7.41 185: 6.79 186: 8.17 187: 7.05 188: 6.89 189: 7.92 190: 7.41 191: 7.29 192: 8.13 193: 7.87 194: 8.77 195: 5.48 196: 6.39 197: 7.98 198: 7.05 199: 8.53 200: 6.78 201: 6.92 202: 7.61 203: 7.10 204: 6.70 205: 6.74 206: 6.97 207: 8.28 208: 4.57 209: 3.12 210: 5.09 211: 4.91 212: 4.68 213: 4.62 214: 4.49 215: 4.23 216: 3.62 217: 4.01 218: 3.24 219: 4.59 220: 3.70 221: 4.62 222: 4.23 223: 3.91 224: 4.28 225: 2.96 226: 3.34 227: 3.31 228: 2.60 229: 1.82 230: 4.24 231: 4.70 232: 5.11 233: 2.18 234: 5.88 235: 3.79 236: 3.36 237: 3.74 238: 3.59 239: 3.53 240: 3.94 241: 3.56 242: 4.28 243: 3.85 244: 4.14 245: 3.49 246: 4.03 247: 4.37 248: 4.18 249: 4.48 250: 4.39 251: 4.37 252: 4.66 253: 4.56 254: 4.59 255: 3.96 256: 4.06 257: 4.13 258: 4.79 259: 4.57 260: 4.97 261: 3.58 262: 4.28 263: 3.96 264: 3.32 265: 4.34 266: 3.51 267: 7.49 268: 3.18 269: 3.59 270: 9.23 271: 7.22 272: 2.10 273: 2.85 274: 2.16 275: 2.28 276: 1.88 277: 1.92 278: 1.90 279: 1.88 280: 1.86 281: 1.92 282: 1.90 283: 1.93 284: 1.92 285: 1.92 286: 1.88 287: 1.83 288: 1.85 289: 1.85 290: 1.85 291: 1.60 292: 1.64 293: 1.77 294: 1.53 295: 1.87 296: 1.61 297: 1.86 298: 1.63 299: 1.61 300: 1.86 301: 1.90 302: 1.93 303: 1.78 304: 1.86 305: 1.83 306: 1.90 307: 2.17 308: 13.09 309: 13.13 310: 13.15 311: 1.71 312: 1.77 313: 1.97 314: 1.74 315: 1.54 316: 1.69 317: 1.67 318: 1.75 319: 1.97 320: 1.74 321: 1.72 322: 1.76 323: 1.47 324: 1.71 325: 1.72 326: 1.67 327: 1.76 328: 1.83 329: 1.84 330: 1.69 331: 1.72 332: 1.88 333: 1.96 334: 1.67 335: 1.78 336: 1.96 337: 1.74 338: 1.94 339: 1.77 340: 1.88 341: 1.76 342: 1.93 343: 1.91 344: 1.84 345: 1.82 346: 1.91 347: 1.74 348: 1.71 349: 1.99 350: 1.71 351: 1.86 352: 1.83 353: 1.61 354: 1.53 355: 1.61 356: 1.57 357: 1.90 358: 1.55 359: 1.49 360: 1.56 361: 1.63 362: 1.59 363: 1.60 364: 1.59 365: 1.52 366: 1.67 367: 1.69 368: 1.59 369: 1.73 370: 1.62 371: 1.85 372: 1.84 373: 1.96 374: 1.75 375: 1.62 376: 1.78 377: 1.56 378: 1.54 379: 1.58 380: 1.73 381: 1.87 382: 1.84 383: 1.84 384: 1.85 IR intensities (km·mol⁻¹) 1: 1.04 2: 0.65 3: 0.33 4: 2.03 5: 0.96 6: 0.85 7: 0.19 8: 0.10 9: 0.25 10: 0.47 11: 0.14 12: 0.34 13: 0.32 14: 0.24 15: 1.33 16: 0.20 17: 0.26 18: 0.00 19: 0.62 20: 0.85 21: 0.84 22: 1.82 23: 0.23 24: 0.20 25: 7.44 26: 3.81 27: 7.61 28: 0.43 29: 1.25 30: 2.40 31: 14.44 32: 1.58 33: 1.73 34: 4.20 35: 2.24 36: 2.23 37: 0.60 38: 1.95 39: 0.45 40: 4.07 41: 7.95 42: 1.14 43: 2.25 44: 6.90 45: 1.62 46: 3.83 47: 3.42 48: 3.30 49: 2.16 50: 3.25 51: 0.41 52: 1.76 53: 0.09 54: 4.13 55: 0.38 56: 2.89 57: 2.45 58: 7.98 59: 1.15 60: 2.26 61: 17.39 62: 5.42 63: 4.45 64: 1.48 65: 13.69 66: 2.00 67: 14.65 68: 16.81 69: 33.58 70: 37.21 71: 22.95 72: 5.45 73: 11.96 74: 8.58 75: 5.51 76: 34.06 77: 13.03 78: 0.22 79: 5.95 80: 12.79 81: 0.88 82: 12.51 83: 8.40 84: 8.80 85: 8.70 86: 18.17 87: 5.71 88: 13.44 89: 24.15 90: 31.42 91: 12.79 92: 18.93 93: 11.17 94:139.93 95:119.58 96: 12.11 97: 9.12 98: 3.69 99: 1.02 100: 3.24 101: 4.87 102: 0.85 103: 0.84 104:104.79 105: 25.01 106: 17.26 107: 14.95 108: 33.70 109: 90.86 110: 17.47 111: 21.28 112: 5.87 113: 2.42 114:185.28 115: 41.63 116: 28.39 117: 21.92 118: 16.38 119: 18.38 120: 9.28 121: 7.47 122: 24.93 123: 2.03 124: 32.92 125:107.92 126: 63.89 127: 18.71 128: 22.24 129: 16.46 130: 18.25 131: 8.63 132: 3.23 133: 4.63 134: 6.61 135: 5.56 136: 3.13 137: 0.60 138: 7.10 139: 2.11 140: 2.83 141: 4.46 142: 4.12 143: 8.41 144: 22.76 145: 8.61 146: 4.33 147: 35.06 148: 14.42 149: 10.19 150: 7.20 151: 18.14 152: 30.62 153: 43.16 154: 18.78 155: 2.32 156: 12.20 157: 1.02 158: 3.24 159: 3.30 160: 8.66 161: 43.73 162: 8.80 163: 46.13 164: 15.28 165: 78.54 166: 92.10 167: 23.31 168: 18.42 169: 14.24 170: 31.87 171: 89.81 172: 11.97 173: 3.61 174: 10.09 175: 71.49 176: 13.14 177: 32.41 178: 24.26 179: 13.33 180: 46.21 181: 2.83 182: 25.47 183: 27.37 184: 8.35 185: 23.47 186: 12.47 187: 6.61 188: 29.96 189: 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378: 27.62 379: 26.30 380:437.84 381: 91.77 382: 71.86 383:136.34 384:147.10 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: 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------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.167700632246715 ................................................... : SETUP : :.................................................: : # frequencies 378 : : # 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 13.17 -2.22549 ( 0.48%) -1.45178 ( 99.52%) -1.45549 2 4.16 -2.90875 ( 0.00%) -1.79338 (100.00%) -1.79344 3 9.65 -2.40976 ( 0.14%) -1.54392 ( 99.86%) -1.54512 4 14.40 -2.17238 ( 0.68%) -1.42522 ( 99.32%) -1.43033 5 21.51 -1.93494 ( 3.31%) -1.30643 ( 96.69%) -1.32724 6 25.59 -1.83203 ( 6.42%) -1.25493 ( 93.58%) -1.29200 7 27.56 -1.78818 ( 8.45%) -1.23297 ( 91.55%) -1.27990 8 30.90 -1.72057 ( 12.73%) -1.19911 ( 87.27%) -1.26549 9 34.56 -1.65430 ( 18.59%) -1.16591 ( 81.41%) -1.25671 10 37.60 -1.60458 ( 24.23%) -1.14099 ( 75.77%) -1.25330 11 43.22 -1.52221 ( 35.84%) -1.09968 ( 64.16%) -1.25110 12 46.57 -1.47818 ( 42.95%) -1.07757 ( 57.05%) -1.24962 13 48.17 -1.45826 ( 46.28%) -1.06757 ( 53.72%) -1.24840 14 52.64 -1.40597 ( 55.13%) -1.04130 ( 44.87%) -1.24233 15 55.38 -1.37607 ( 60.08%) -1.02626 ( 39.92%) -1.23643 16 66.03 -1.27261 ( 75.26%) -0.97417 ( 24.74%) -1.19876 17 67.44 -1.26023 ( 76.79%) -0.96792 ( 23.21%) -1.19239 18 69.63 -1.24141 ( 79.00%) -0.95843 ( 21.00%) -1.18198 19 74.35 -1.20300 ( 83.02%) -0.93903 ( 16.98%) -1.15816 20 77.00 -1.18246 ( 84.90%) -0.92864 ( 15.10%) -1.14414 21 79.85 -1.16117 ( 86.67%) -0.91787 ( 13.33%) -1.12875 22 86.68 -1.11316 ( 90.03%) -0.89354 ( 9.97%) -1.09127 23 90.81 -1.08605 ( 91.58%) -0.87978 ( 8.42%) -1.06868 24 93.04 -1.07186 ( 92.30%) -0.87257 ( 7.70%) -1.05652 25 102.09 -1.01788 ( 94.56%) -0.84507 ( 5.44%) -1.00848 26 107.05 -0.99035 ( 95.46%) -0.83101 ( 4.54%) -0.98311 27 113.16 -0.95825 ( 96.33%) -0.81458 ( 3.67%) -0.95297 28 115.60 -0.94590 ( 96.62%) -0.80825 ( 3.38%) -0.94125 29 123.65 -0.90712 ( 97.40%) -0.78832 ( 2.60%) -0.90402 30 135.52 -0.85455 ( 98.18%) -0.76117 ( 1.82%) -0.85285 31 138.07 -0.84390 ( 98.31%) -0.75565 ( 1.69%) -0.84241 32 144.11 -0.81950 ( 98.57%) -0.74297 ( 1.43%) -0.81841 33 154.95 -0.77834 ( 98.93%) -0.72148 ( 1.07%) -0.77774 34 157.76 -0.76816 ( 99.00%) -0.71614 ( 1.00%) -0.76764 35 163.22 -0.74899 ( 99.13%) -0.70607 ( 0.87%) -0.74861 36 165.01 -0.74286 ( 99.16%) -0.70284 ( 0.84%) -0.74252 37 171.91 -0.71989 ( 99.29%) -0.69071 ( 0.71%) -0.71968 38 175.13 -0.70952 ( 99.34%) -0.68521 ( 0.66%) -0.70936 39 189.69 -0.66513 ( 99.52%) -0.66155 ( 0.48%) -0.66511 40 192.75 -0.65630 ( 99.55%) -0.65681 ( 0.45%) -0.65630 41 201.67 -0.63143 ( 99.62%) -0.64341 ( 0.38%) -0.63147 42 206.35 -0.61889 ( 99.66%) -0.63661 ( 0.34%) -0.61895 43 211.64 -0.60508 ( 99.69%) -0.62911 ( 0.31%) -0.60515 44 217.60 -0.59004 ( 99.72%) -0.62089 ( 0.28%) -0.59012 45 222.09 -0.57899 ( 99.74%) -0.61483 ( 0.26%) -0.57908 46 227.75 -0.56548 ( 99.77%) -0.60738 ( 0.23%) -0.56557 47 229.23 -0.56200 ( 99.77%) -0.60546 ( 0.23%) -0.56210 48 232.39 -0.55467 ( 99.79%) -0.60140 ( 0.21%) -0.55477 49 235.77 -0.54699 ( 99.80%) -0.59713 ( 0.20%) -0.54709 50 239.78 -0.53802 ( 99.81%) -0.59214 ( 0.19%) -0.53812 51 247.00 -0.52232 ( 99.83%) -0.58334 ( 0.17%) -0.52242 52 249.94 -0.51610 ( 99.84%) -0.57984 ( 0.16%) -0.51620 53 257.94 -0.49961 ( 99.86%) -0.57051 ( 0.14%) -0.49971 54 259.51 -0.49644 ( 99.86%) -0.56870 ( 0.14%) -0.49654 55 266.42 -0.48280 ( 99.88%) -0.56092 ( 0.12%) -0.48290 56 267.47 -0.48077 ( 99.88%) -0.55976 ( 0.12%) -0.48087 57 273.11 -0.47002 ( 99.89%) -0.55358 ( 0.11%) -0.47012 58 276.58 -0.46354 ( 99.89%) -0.54983 ( 0.11%) -0.46363 59 281.69 -0.45420 ( 99.90%) -0.54441 ( 0.10%) -0.45429 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.386E+30 35732.506 210.574 229.173 ROT 0.981E+08 888.752 2.981 39.549 INT 0.379E+38 36621.259 213.555 268.722 TR 0.239E+29 1481.254 4.968 46.066 TOT 38102.5126 218.5231 314.7878 1317.0721 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.607202E-01 0.117522E+01 0.149566E+00 0.102566E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -170.144643874062 Eh :: ::.................................................:: :: total energy -171.170300483286 Eh :: :: zero point energy 1.114502221310 Eh :: :: G(RRHO) w/o ZPVE -0.088845612086 Eh :: :: G(RRHO) contrib. 1.025656609223 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -171.170300483286 Eh | | TOTAL ENTHALPY -169.995078043196 Eh | | TOTAL FREE ENERGY -170.144643874062 Eh | | GRADIENT NORM 0.000783962991 Eh/α | | HOMO-LUMO GAP 1.346526560486 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:48.210 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 35.154 sec * cpu-time: 0 d, 0 h, 12 min, 27.887 sec * ratio c/w: 7.860 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.205 sec * cpu-time: 0 d, 0 h, 0 min, 1.638 sec * ratio c/w: 7.980 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 26.799 sec * cpu-time: 0 d, 0 h, 3 min, 30.776 sec * ratio c/w: 7.865 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 7.842 sec * cpu-time: 0 d, 0 h, 8 min, 53.653 sec * ratio c/w: 7.866 speedup