----------------------------------------------------------- | ===================== | | 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 09:45:18.863 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111111111111111112 # atoms in fragment 1/2: 98 1 fragment masses (1/2) : 855.77 1.01 CMA distance (Bohr) : 6.988 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 276 : : # atomic orbitals 275 : : # shells 157 : : # electrons 295 : : 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 -165.7590371 -0.165759E+03 0.445E-05 0.07 0.0 T 2 -165.7590371 0.882275E-08 0.230E-04 0.07 43.6 T 3 -165.7590371 -0.898532E-08 0.616E-05 0.07 163.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7496742 -20.3997 ... ... ... ... 142 2.0000 -0.3748692 -10.2007 143 2.0000 -0.3734185 -10.1612 144 2.0000 -0.3686575 -10.0317 145 2.0000 -0.3671811 -9.9915 146 2.0000 -0.3530314 -9.6065 147 2.0000 -0.3357344 -9.1358 148 0.7537 -0.3125865 -8.5059 (HOMO) 149 0.1623 -0.3099644 -8.4346 (LUMO) 150 0.0840 -0.3092545 -8.4152 151 -0.2852047 -7.7608 152 -0.2613772 -7.1124 153 -0.2591593 -7.0521 ... ... ... 275 1.5176735 41.2980 ------------------------------------------------------------- HL-Gap 0.0026221 Eh 0.0714 eV Fermi-level -0.3178633 Eh -8.6495 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.472%) Dispersion ... 0 min, 0.002 sec ( 1.995%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.010 sec ( 11.091%) iterations ... 0 min, 0.031 sec ( 34.292%) molecular gradient ... 0 min, 0.044 sec ( 48.605%) printout ... 0 min, 0.001 sec ( 1.305%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.788454279008 Eh :: :: total w/o Gsasa/hb -163.746481906120 Eh :: :: gradient norm 0.097058533843 Eh/a0 :: :: HOMO-LUMO gap 0.071351241791 eV :: ::.................................................:: :: SCC energy -165.759037097343 Eh :: :: -> isotropic ES 0.325756049345 Eh :: :: -> anisotropic ES -0.004505535676 Eh :: :: -> anisotropic XC 0.091371609756 Eh :: :: -> dispersion -0.157858520898 Eh :: :: -> Gsolv -0.102013524881 Eh :: :: -> Gelec -0.060041151993 Eh :: :: -> Gsasa -0.046496252759 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.959824062521 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000316 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 9.9124971542848116E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010084 0.010152 0.010292 0.010342 0.010486 0.010589 0.010692 0.010808 0.010885 0.011055 0.011182 Highest eigenvalues 2.064390 2.134453 2.135689 2.144096 2.296451 2.310738 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -165.7590371 -0.165759E+03 0.678E-05 0.07 0.0 T 2 -165.7590371 0.214820E-07 0.805E-04 0.07 12.5 T 3 -165.7590371 -0.211170E-07 0.544E-05 0.07 184.6 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.043 sec * total energy : -163.7884543 Eh change 0.4752110E-09 Eh gradient norm : 0.0970576 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4379912 α lambda -0.2461696E-01 maximum displ.: 0.1286445 α in ANC's #61, #57, #38, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.8413335 -0.165841E+03 0.770E-01 0.05 0.0 T 2 -165.5722474 0.269086E+00 0.352E+00 0.74 1.0 T 3 -165.8099153 -0.237668E+00 0.129E+00 0.32 1.0 T 4 -165.8465756 -0.366603E-01 0.779E-01 0.10 1.0 T 5 -165.8627231 -0.161475E-01 0.396E-01 0.08 1.0 T 6 -165.8486301 0.140930E-01 0.670E-01 0.01 1.0 T 7 -165.8651064 -0.164763E-01 0.253E-01 0.09 1.0 T 8 -165.8666307 -0.152428E-02 0.261E-01 0.04 1.0 T 9 -165.8685790 -0.194831E-02 0.165E-01 0.08 1.0 T 10 -165.8696489 -0.106990E-02 0.207E-02 0.07 1.0 T 11 -165.8696600 -0.111427E-04 0.263E-02 0.07 1.0 T 12 -165.8696870 -0.270007E-04 0.180E-02 0.07 1.0 T 13 -165.8696972 -0.101527E-04 0.582E-03 0.07 1.7 T 14 -165.8696978 -0.612139E-06 0.124E-03 0.07 8.1 T 15 -165.8696980 -0.232008E-06 0.586E-04 0.07 17.1 T 16 -165.8696979 0.644432E-07 0.130E-03 0.07 7.7 T 17 -165.8696980 -0.421352E-07 0.598E-04 0.07 16.8 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.043 sec * total energy : -163.8061070 Eh change -0.1765273E-01 Eh gradient norm : 0.0457409 Eh/α predicted -0.1467306E-01 ( -16.88%) displ. norm : 0.5420360 α lambda -0.1165999E-01 maximum displ.: 0.1704137 α in ANC's #38, #61, #19, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.9104222 -0.165910E+03 0.751E-01 0.07 0.0 T 2 -165.6643054 0.246117E+00 0.345E+00 0.58 1.0 T 3 -165.8773308 -0.213025E+00 0.124E+00 0.17 1.0 T 4 -165.9201887 -0.428580E-01 0.345E-01 0.02 1.0 T 5 -165.9347032 -0.145145E-01 0.188E-01 0.09 1.0 T 6 -165.9248468 0.985638E-02 0.470E-01 0.00 1.0 T 7 -165.9356814 -0.108346E-01 0.135E-01 0.06 1.0 T 8 -165.9349845 0.696914E-03 0.196E-01 0.08 1.0 T 9 -165.9362929 -0.130843E-02 0.406E-02 0.08 1.0 T 10 -165.9364660 -0.173078E-03 0.192E-02 0.07 1.0 T 11 -165.9365070 -0.409755E-04 0.206E-02 0.07 1.0 T 12 -165.9365202 -0.132491E-04 0.125E-02 0.07 1.0 T 13 -165.9365243 -0.410226E-05 0.534E-03 0.07 1.9 T 14 -165.9365240 0.325965E-06 0.578E-03 0.06 1.7 T 15 -165.9365250 -0.102884E-05 0.174E-03 0.06 5.8 T 16 -165.9365253 -0.255995E-06 0.129E-03 0.06 7.8 T 17 -165.9365254 -0.651512E-07 0.204E-04 0.07 49.3 T 18 -165.9365254 0.603620E-09 0.191E-04 0.07 52.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.043 sec * total energy : -163.8142106 Eh change -0.8103583E-02 Eh gradient norm : 0.0241082 Eh/α predicted -0.7542867E-02 ( -6.92%) displ. norm : 0.5664090 α lambda -0.5606087E-02 maximum displ.: 0.1888155 α in ANC's #38, #21, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.9330968 -0.165933E+03 0.622E-01 0.08 0.0 T 2 -165.7319660 0.201131E+00 0.309E+00 0.42 1.0 T 3 -165.9078118 -0.175846E+00 0.996E-01 0.07 1.0 T 4 -165.9508714 -0.430596E-01 0.140E-01 0.05 1.0 T 5 -165.9510292 -0.157763E-03 0.792E-02 0.08 1.0 T 6 -165.9475532 0.347598E-02 0.236E-01 0.02 1.0 T 7 -165.9512049 -0.365166E-02 0.981E-02 0.08 1.0 T 8 -165.9513453 -0.140395E-03 0.635E-02 0.08 1.0 T 9 -165.9515572 -0.211967E-03 0.339E-02 0.07 1.0 T 10 -165.9516467 -0.895055E-04 0.342E-02 0.07 1.0 T 11 -165.9517083 -0.615997E-04 0.952E-03 0.06 1.1 T 12 -165.9517087 -0.365494E-06 0.805E-03 0.06 1.2 T 13 -165.9517094 -0.676941E-06 0.730E-03 0.06 1.4 T 14 -165.9517107 -0.129360E-05 0.292E-03 0.06 3.4 T 15 -165.9517111 -0.386012E-06 0.917E-04 0.06 11.0 T 16 -165.9517111 -0.431233E-07 0.101E-03 0.06 10.0 T 17 -165.9517111 -0.450226E-07 0.225E-04 0.06 44.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.044 sec * total energy : -163.8186244 Eh change -0.4413765E-02 Eh gradient norm : 0.0198056 Eh/α predicted -0.3702389E-02 ( -16.12%) displ. norm : 0.6495831 α lambda -0.4510369E-02 maximum displ.: 0.1967836 α in ANC's #16, #20, #38, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.9383846 -0.165938E+03 0.510E-01 0.08 0.0 T 2 -165.7766137 0.161771E+00 0.270E+00 0.27 1.0 T 3 -165.9183312 -0.141718E+00 0.502E-01 0.03 1.0 T 4 -165.9423502 -0.240190E-01 0.416E-01 0.13 1.0 T 5 -165.9492502 -0.690003E-02 0.186E-01 0.06 1.0 T 6 -165.9505260 -0.127579E-02 0.750E-02 0.07 1.0 T 7 -165.9503612 0.164821E-03 0.699E-02 0.08 1.0 T 8 -165.9506364 -0.275201E-03 0.172E-02 0.06 1.0 T 9 -165.9506457 -0.934731E-05 0.200E-02 0.06 1.0 T 10 -165.9506531 -0.734744E-05 0.103E-02 0.06 1.0 T 11 -165.9506581 -0.507138E-05 0.396E-03 0.06 2.5 T 12 -165.9506580 0.103157E-06 0.376E-03 0.06 2.7 T 13 -165.9506588 -0.748136E-06 0.666E-04 0.06 15.1 T 14 -165.9506588 0.254111E-07 0.569E-04 0.06 17.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.044 sec * total energy : -163.8220438 Eh change -0.3419491E-02 Eh gradient norm : 0.0149117 Eh/α predicted -0.3206782E-02 ( -6.22%) displ. norm : 0.5974389 α lambda -0.2806732E-02 maximum displ.: 0.2158197 α in ANC's #14, #20, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.9389169 -0.165939E+03 0.358E-01 0.06 0.0 T 2 -165.8276681 0.111249E+00 0.216E+00 0.21 1.0 T 3 -165.9372103 -0.109542E+00 0.252E-01 0.02 1.0 T 4 -165.9385126 -0.130239E-02 0.174E-01 0.15 1.0 T 5 -165.9435361 -0.502343E-02 0.846E-02 0.06 1.0 T 6 -165.9433443 0.191797E-03 0.616E-02 0.08 1.0 T 7 -165.9436926 -0.348354E-03 0.351E-02 0.06 1.0 T 8 -165.9437250 -0.323291E-04 0.268E-02 0.06 1.0 T 9 -165.9437403 -0.153742E-04 0.110E-02 0.06 1.0 T 10 -165.9437445 -0.418038E-05 0.302E-03 0.06 3.3 T 11 -165.9437434 0.113610E-05 0.547E-03 0.06 1.8 T 12 -165.9437445 -0.109389E-05 0.231E-03 0.06 4.4 T 13 -165.9437446 -0.100563E-06 0.183E-03 0.06 5.5 T 14 -165.9437447 -0.112960E-06 0.317E-04 0.06 31.7 T 15 -165.9437447 -0.127122E-07 0.145E-04 0.06 69.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.044 sec * total energy : -163.8240247 Eh change -0.1980806E-02 Eh gradient norm : 0.0133552 Eh/α predicted -0.1904275E-02 ( -3.86%) displ. norm : 0.5305363 α lambda -0.1795115E-02 maximum displ.: 0.2403924 α in ANC's #14, #7, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.9419572 -0.165942E+03 0.181E-01 0.05 0.0 T 2 -165.9054270 0.365301E-01 0.118E+00 0.16 1.0 T 3 -165.9415195 -0.360925E-01 0.152E-01 0.09 1.0 T 4 -165.9358312 0.568832E-02 0.204E-01 0.00 1.0 T 5 -165.9423682 -0.653705E-02 0.820E-02 0.08 1.0 T 6 -165.9431694 -0.801187E-03 0.438E-02 0.06 1.0 T 7 -165.9431785 -0.903542E-05 0.169E-02 0.06 1.0 T 8 -165.9431858 -0.728638E-05 0.988E-03 0.06 1.0 T 9 -165.9431899 -0.413923E-05 0.279E-03 0.06 3.6 T 10 -165.9431896 0.299657E-06 0.333E-03 0.06 3.0 T 11 -165.9431900 -0.408520E-06 0.180E-03 0.06 5.6 T 12 -165.9431901 -0.733623E-07 0.123E-03 0.06 8.2 T 13 -165.9431902 -0.948072E-07 0.297E-04 0.06 33.8 T 14 -165.9431902 -0.280380E-08 0.152E-04 0.06 66.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.044 sec * total energy : -163.8252576 Eh change -0.1232972E-02 Eh gradient norm : 0.0137073 Eh/α predicted -0.1150207E-02 ( -6.71%) displ. norm : 0.4904194 α lambda -0.1340795E-02 maximum displ.: 0.2578507 α in ANC's #14, #7, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.9438758 -0.165944E+03 0.974E-02 0.04 0.0 T 2 -165.9358691 0.800677E-02 0.246E-01 0.20 1.0 T 3 -165.9445628 -0.869372E-02 0.657E-02 0.07 1.0 T 4 -165.9440091 0.553684E-03 0.108E-01 0.07 1.0 T 5 -165.9440260 -0.169093E-04 0.751E-02 0.04 1.0 T 6 -165.9447078 -0.681810E-03 0.229E-02 0.05 1.0 T 7 -165.9447256 -0.178210E-04 0.168E-02 0.06 1.0 T 8 -165.9447324 -0.675945E-05 0.364E-03 0.06 2.8 T 9 -165.9447325 -0.119099E-06 0.276E-03 0.06 3.6 T 10 -165.9447332 -0.703309E-06 0.109E-03 0.06 9.3 T 11 -165.9447332 -0.330259E-07 0.101E-03 0.06 9.9 T 12 -165.9447332 0.461518E-07 0.874E-04 0.06 11.5 T 13 -165.9447333 -0.652218E-07 0.486E-04 0.06 20.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.044 sec * total energy : -163.8262369 Eh change -0.9792497E-03 Eh gradient norm : 0.0119271 Eh/α predicted -0.8316363E-03 ( -15.07%) displ. norm : 0.4645257 α lambda -0.1056204E-02 maximum displ.: 0.2393319 α in ANC's #14, #7, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.9493414 -0.165949E+03 0.110E-01 0.03 0.0 T 2 -165.9372109 0.121305E-01 0.350E-01 0.26 1.0 T 3 -165.9481046 -0.108937E-01 0.180E-01 0.11 1.0 T 4 -165.9506333 -0.252868E-02 0.396E-02 0.05 1.0 T 5 -165.9505121 0.121200E-03 0.528E-02 0.06 1.0 T 6 -165.9501501 0.361974E-03 0.572E-02 0.04 1.0 T 7 -165.9506685 -0.518410E-03 0.119E-02 0.05 1.0 T 8 -165.9506773 -0.878223E-05 0.335E-03 0.05 3.0 T 9 -165.9506771 0.212477E-06 0.266E-03 0.06 3.8 T 10 -165.9506774 -0.359825E-06 0.199E-03 0.06 5.1 T 11 -165.9506780 -0.615918E-06 0.673E-04 0.05 14.9 T 12 -165.9506779 0.110783E-06 0.949E-04 0.05 10.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.044 sec * total energy : -163.8270268 Eh change -0.7898940E-03 Eh gradient norm : 0.0088715 Eh/α predicted -0.6420596E-03 ( -18.72%) displ. norm : 0.5055225 α lambda -0.9041433E-03 maximum displ.: 0.2403851 α in ANC's #14, #7, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.9511509 -0.165951E+03 0.141E-01 0.02 0.0 T 2 -165.9371268 0.140241E-01 0.385E-01 0.29 1.0 T 3 -165.9486341 -0.115073E-01 0.254E-01 0.14 1.0 T 4 -165.9526086 -0.397449E-02 0.112E-01 0.08 1.0 T 5 -165.9533469 -0.738312E-03 0.730E-02 0.04 1.0 T 6 -165.9527431 0.603812E-03 0.915E-02 0.03 1.0 T 7 -165.9536752 -0.932073E-03 0.186E-02 0.05 1.0 T 8 -165.9536897 -0.145212E-04 0.600E-03 0.05 1.7 T 9 -165.9536900 -0.316360E-06 0.409E-03 0.05 2.5 T 10 -165.9536924 -0.235223E-05 0.143E-03 0.05 7.0 T 11 -165.9536924 -0.764279E-07 0.715E-04 0.05 14.1 T 12 -165.9536924 0.240329E-07 0.713E-04 0.05 14.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.044 sec * total energy : -163.8276429 Eh change -0.6160973E-03 Eh gradient norm : 0.0109984 Eh/α predicted -0.5676056E-03 ( -7.87%) displ. norm : 0.4631544 α lambda -0.7869400E-03 maximum displ.: 0.2282733 α in ANC's #7, #14, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.9565284 -0.165957E+03 0.116E-01 0.02 0.0 T 2 -165.9430323 0.134961E-01 0.334E-01 0.28 1.0 T 3 -165.9555280 -0.124958E-01 0.193E-01 0.10 1.0 T 4 -165.9581187 -0.259063E-02 0.411E-02 0.05 1.0 T 5 -165.9581162 0.251095E-05 0.438E-02 0.05 1.0 T 6 -165.9574648 0.651334E-03 0.685E-02 0.03 1.0 T 7 -165.9581590 -0.694140E-03 0.111E-02 0.05 1.0 T 8 -165.9581555 0.348963E-05 0.710E-03 0.05 1.4 T 9 -165.9581609 -0.546543E-05 0.355E-03 0.05 2.8 T 10 -165.9581616 -0.690238E-06 0.223E-03 0.05 4.5 T 11 -165.9581623 -0.701191E-06 0.132E-03 0.05 7.6 T 12 -165.9581623 0.622376E-07 0.112E-03 0.05 9.0 T 13 -165.9581625 -0.207071E-06 0.153E-04 0.05 65.6 T 14 -165.9581625 -0.176431E-08 0.113E-04 0.05 89.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.044 sec * total energy : -163.8281182 Eh change -0.4753136E-03 Eh gradient norm : 0.0101463 Eh/α predicted -0.4778765E-03 ( 0.54%) displ. norm : 0.4028741 α lambda -0.5400588E-03 maximum displ.: 0.1977441 α in ANC's #7, #14, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.9546762 -0.165955E+03 0.585E-02 0.04 0.0 T 2 -165.9532495 0.142665E-02 0.133E-01 0.08 1.0 T 3 -165.9543280 -0.107855E-02 0.634E-02 0.03 1.0 T 4 -165.9538918 0.436201E-03 0.812E-02 0.07 1.0 T 5 -165.9538021 0.897325E-04 0.727E-02 0.03 1.0 T 6 -165.9547292 -0.927043E-03 0.161E-02 0.05 1.0 T 7 -165.9547298 -0.594904E-06 0.608E-03 0.05 1.7 T 8 -165.9547351 -0.536030E-05 0.293E-03 0.05 3.4 T 9 -165.9547356 -0.479031E-06 0.188E-03 0.05 5.3 T 10 -165.9547357 -0.108703E-06 0.914E-04 0.05 11.0 T 11 -165.9547358 -0.487159E-07 0.804E-04 0.05 12.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.044 sec * total energy : -163.8284679 Eh change -0.3497263E-03 Eh gradient norm : 0.0103562 Eh/α predicted -0.3138587E-03 ( -10.26%) displ. norm : 0.3507803 α lambda -0.4968973E-03 maximum displ.: 0.1693286 α in ANC's #7, #6, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.9543773 -0.165954E+03 0.745E-02 0.05 0.0 T 2 -165.9540548 0.322518E-03 0.111E-01 0.04 1.0 T 3 -165.9530468 0.100804E-02 0.917E-02 0.08 1.0 T 4 -165.9532663 -0.219540E-03 0.820E-02 0.02 1.0 T 5 -165.9543791 -0.111275E-02 0.158E-02 0.05 1.0 T 6 -165.9543929 -0.138720E-04 0.130E-02 0.05 1.0 T 7 -165.9543905 0.240963E-05 0.692E-03 0.05 1.5 T 8 -165.9543970 -0.648700E-05 0.146E-03 0.05 6.9 T 9 -165.9543971 -0.481958E-07 0.721E-04 0.05 13.9 T 10 -165.9543970 0.185237E-07 0.654E-04 0.05 15.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.044 sec * total energy : -163.8287862 Eh change -0.3182568E-03 Eh gradient norm : 0.0078272 Eh/α predicted -0.2790195E-03 ( -12.33%) displ. norm : 0.3358114 α lambda -0.3327193E-03 maximum displ.: 0.1559828 α in ANC's #7, #6, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.9518643 -0.165952E+03 0.567E-02 0.05 0.0 T 2 -165.9498665 0.199778E-02 0.113E-01 0.02 1.0 T 3 -165.9500250 -0.158530E-03 0.105E-01 0.09 1.0 T 4 -165.9518882 -0.186313E-02 0.442E-02 0.05 1.0 T 5 -165.9518393 0.488481E-04 0.404E-02 0.04 1.0 T 6 -165.9519046 -0.652782E-04 0.120E-02 0.05 1.0 T 7 -165.9519073 -0.268418E-05 0.422E-03 0.05 2.4 T 8 -165.9519099 -0.256640E-05 0.200E-03 0.05 5.0 T 9 -165.9519100 -0.101133E-06 0.125E-03 0.05 8.1 T 10 -165.9519100 -0.263298E-07 0.716E-04 0.05 14.0 T 11 -165.9519100 -0.126645E-07 0.290E-04 0.05 34.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -163.8290159 Eh change -0.2297254E-03 Eh gradient norm : 0.0085896 Eh/α predicted -0.1851242E-03 ( -19.41%) displ. norm : 0.3112100 α lambda -0.3283059E-03 maximum displ.: 0.1176729 α in ANC's #7, #5, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.9528887 -0.165953E+03 0.102E-01 0.08 0.0 T 2 -165.8993077 0.535811E-01 0.569E-01 0.18 1.0 T 3 -165.9534498 -0.541421E-01 0.111E-01 0.03 1.0 T 4 -165.9543685 -0.918693E-03 0.413E-02 0.06 1.0 T 5 -165.9542859 0.825927E-04 0.528E-02 0.04 1.0 T 6 -165.9544532 -0.167295E-03 0.111E-02 0.05 1.0 T 7 -165.9544582 -0.499898E-05 0.857E-03 0.05 1.2 T 8 -165.9544626 -0.446225E-05 0.455E-03 0.05 2.2 T 9 -165.9544638 -0.119202E-05 0.124E-03 0.05 8.1 T 10 -165.9544638 0.609714E-07 0.105E-03 0.05 9.6 T 11 -165.9544638 -0.723544E-07 0.298E-04 0.05 33.8 T 12 -165.9544638 -0.118916E-08 0.281E-04 0.05 35.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.044 sec * total energy : -163.8291825 Eh change -0.1665610E-03 Eh gradient norm : 0.0075863 Eh/α predicted -0.1800514E-03 ( 8.10%) displ. norm : 0.2826023 α lambda -0.2288524E-03 maximum displ.: 0.1224434 α in ANC's #7, #5, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.9523970 -0.165952E+03 0.607E-02 0.04 0.0 T 2 -165.9469873 0.540968E-02 0.199E-01 0.13 1.0 T 3 -165.9524860 -0.549877E-02 0.423E-02 0.04 1.0 T 4 -165.9519934 0.492683E-03 0.681E-02 0.07 1.0 T 5 -165.9524851 -0.491711E-03 0.393E-02 0.04 1.0 T 6 -165.9526133 -0.128222E-03 0.142E-02 0.05 1.0 T 7 -165.9526193 -0.601909E-05 0.463E-03 0.05 2.2 T 8 -165.9526215 -0.214148E-05 0.241E-03 0.05 4.2 T 9 -165.9526219 -0.444437E-06 0.878E-04 0.05 11.5 T 10 -165.9526219 -0.363050E-07 0.479E-04 0.05 21.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -163.8292920 Eh change -0.1095436E-03 Eh gradient norm : 0.0077256 Eh/α predicted -0.1235654E-03 ( 12.80%) displ. norm : 0.0934402 α lambda -0.1177683E-03 maximum displ.: 0.0429484 α in ANC's #5, #31, #29, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.9545821 -0.165955E+03 0.228E-02 0.05 0.0 T 2 -165.9534330 0.114906E-02 0.814E-02 0.03 1.0 T 3 -165.9544181 -0.985121E-03 0.323E-02 0.06 1.0 T 4 -165.9545855 -0.167390E-03 0.175E-02 0.05 1.0 T 5 -165.9545595 0.260244E-04 0.218E-02 0.04 1.0 T 6 -165.9546012 -0.417582E-04 0.512E-03 0.05 2.0 T 7 -165.9546025 -0.126687E-05 0.204E-03 0.05 4.9 T 8 -165.9546026 -0.632117E-07 0.640E-04 0.05 15.7 T 9 -165.9546026 -0.100897E-07 0.336E-04 0.05 29.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -163.8293692 Eh change -0.7721400E-04 Eh gradient norm : 0.0041778 Eh/α predicted -0.5940284E-04 ( -23.07%) displ. norm : 0.1398402 α lambda -0.1061252E-03 maximum displ.: 0.0706464 α in ANC's #5, #16, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.9578076 -0.165958E+03 0.303E-02 0.05 0.0 T 2 -165.9576849 0.122734E-03 0.451E-02 0.06 1.0 T 3 -165.9571583 0.526554E-03 0.606E-02 0.03 1.0 T 4 -165.9577593 -0.601030E-03 0.213E-02 0.05 1.0 T 5 -165.9578121 -0.527609E-04 0.707E-03 0.05 1.4 T 6 -165.9578136 -0.152950E-05 0.191E-03 0.05 5.3 T 7 -165.9578136 -0.156817E-07 0.106E-03 0.05 9.5 T 8 -165.9578136 0.513113E-07 0.130E-03 0.05 7.8 T 9 -165.9578137 -0.108835E-06 0.343E-04 0.05 29.3 T 10 -165.9578137 -0.492284E-08 0.283E-04 0.05 35.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8294337 Eh change -0.6448738E-04 Eh gradient norm : 0.0034668 Eh/α predicted -0.5410262E-04 ( -16.10%) displ. norm : 0.1747448 α lambda -0.6440366E-04 maximum displ.: 0.0921984 α in ANC's #5, #7, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.9568768 -0.165957E+03 0.320E-02 0.04 0.0 T 2 -165.9543435 0.253335E-02 0.119E-01 0.09 1.0 T 3 -165.9569054 -0.256196E-02 0.212E-02 0.04 1.0 T 4 -165.9568969 0.850878E-05 0.314E-02 0.05 1.0 T 5 -165.9569048 -0.783742E-05 0.214E-02 0.04 1.0 T 6 -165.9569378 -0.329885E-04 0.632E-03 0.05 1.6 T 7 -165.9569388 -0.992915E-06 0.191E-03 0.05 5.3 T 8 -165.9569388 -0.557410E-07 0.100E-03 0.05 10.0 T 9 -165.9569389 -0.758090E-07 0.532E-04 0.05 18.9 T 10 -165.9569389 -0.165233E-07 0.322E-04 0.05 31.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.044 sec * total energy : -163.8294807 Eh change -0.4704860E-04 Eh gradient norm : 0.0037901 Eh/α predicted -0.3318656E-04 ( -29.46%) displ. norm : 0.2063171 α lambda -0.7844395E-04 maximum displ.: 0.1148284 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.9564314 -0.165956E+03 0.419E-02 0.04 0.0 T 2 -165.9521339 0.429752E-02 0.151E-01 0.11 1.0 T 3 -165.9563816 -0.424774E-02 0.363E-02 0.04 1.0 T 4 -165.9565395 -0.157819E-03 0.228E-02 0.05 1.0 T 5 -165.9565474 -0.791436E-05 0.718E-03 0.05 1.4 T 6 -165.9565500 -0.258451E-05 0.370E-03 0.05 2.7 T 7 -165.9565501 -0.163968E-06 0.246E-03 0.05 4.1 T 8 -165.9565503 -0.126832E-06 0.103E-03 0.05 9.8 T 9 -165.9565503 -0.170546E-07 0.400E-04 0.05 25.1 T 10 -165.9565503 -0.349576E-08 0.326E-04 0.05 30.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8295351 Eh change -0.5436790E-04 Eh gradient norm : 0.0030191 Eh/α predicted -0.4089283E-04 ( -24.78%) displ. norm : 0.1835311 α lambda -0.6044260E-04 maximum displ.: 0.1035541 α in ANC's #5, #4, #7, ... * RMSD in coord.: 0.5469789 α energy gain -0.4108083E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9011720207125824E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010124 0.010241 0.010327 0.010480 0.010628 0.010756 0.010900 0.010904 0.011106 0.011218 0.011588 Highest eigenvalues 2.186668 2.250446 2.251940 2.270540 2.300364 2.361022 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.9554447 -0.165955E+03 0.346E-02 0.04 0.0 T 2 -165.9530443 0.240040E-02 0.117E-01 0.09 1.0 T 3 -165.9550683 -0.202396E-02 0.525E-02 0.03 1.0 T 4 -165.9554828 -0.414444E-03 0.280E-02 0.05 1.0 T 5 -165.9554867 -0.393589E-05 0.216E-02 0.05 1.0 T 6 -165.9554988 -0.121636E-04 0.426E-03 0.05 2.4 T 7 -165.9554994 -0.568767E-06 0.168E-03 0.05 6.0 T 8 -165.9554995 -0.647978E-07 0.503E-04 0.05 20.0 T 9 -165.9554995 -0.778030E-08 0.310E-04 0.05 32.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -163.8295761 Eh change -0.4095473E-04 Eh gradient norm : 0.0025931 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0351040 α lambda -0.2353953E-04 maximum displ.: 0.0193803 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.9562002 -0.165956E+03 0.760E-03 0.05 0.0 T 2 -165.9560940 0.106201E-03 0.276E-02 0.04 1.0 T 3 -165.9561872 -0.932036E-04 0.961E-03 0.05 1.0 T 4 -165.9561944 -0.720114E-05 0.923E-03 0.04 1.1 T 5 -165.9562005 -0.609359E-05 0.439E-03 0.05 2.3 T 6 -165.9562021 -0.158274E-05 0.593E-04 0.05 16.9 T 7 -165.9562021 -0.125318E-07 0.300E-04 0.05 33.5 T 8 -165.9562021 -0.233828E-08 0.187E-04 0.05 53.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.044 sec * total energy : -163.8295971 Eh change -0.2100827E-04 Eh gradient norm : 0.0013308 Eh/α predicted -0.1269053E-04 ( -39.59%) displ. norm : 0.1603058 α lambda -0.4803346E-04 maximum displ.: 0.0896635 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.9573514 -0.165957E+03 0.285E-02 0.05 0.0 T 2 -165.9558075 0.154384E-02 0.105E-01 0.02 1.0 T 3 -165.9572034 -0.139582E-02 0.330E-02 0.06 1.0 T 4 -165.9572277 -0.243756E-04 0.398E-02 0.04 1.0 T 5 -165.9573548 -0.127036E-03 0.175E-02 0.05 1.0 T 6 -165.9573750 -0.202200E-04 0.403E-03 0.05 2.5 T 7 -165.9573758 -0.807594E-06 0.119E-03 0.05 8.5 T 8 -165.9573758 -0.228562E-07 0.803E-04 0.05 12.5 T 9 -165.9573759 -0.260271E-07 0.354E-04 0.05 28.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -163.8296349 Eh change -0.3785109E-04 Eh gradient norm : 0.0028796 Eh/α predicted -0.2429114E-04 ( -35.82%) displ. norm : 0.0540365 α lambda -0.1834947E-04 maximum displ.: 0.0317189 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.9570367 -0.165957E+03 0.721E-03 0.05 0.0 T 2 -165.9570362 0.494277E-06 0.655E-03 0.05 1.5 T 3 -165.9570277 0.847970E-05 0.878E-03 0.05 1.1 T 4 -165.9569834 0.442823E-04 0.168E-02 0.04 1.0 T 5 -165.9570358 -0.523947E-04 0.257E-03 0.05 3.9 T 6 -165.9570368 -0.978074E-06 0.187E-03 0.05 5.4 T 7 -165.9570369 -0.939010E-07 0.329E-04 0.05 30.6 T 8 -165.9570369 0.155040E-09 0.310E-04 0.05 32.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.044 sec * total energy : -163.8296520 Eh change -0.1708047E-04 Eh gradient norm : 0.0023852 Eh/α predicted -0.9202042E-05 ( -46.13%) displ. norm : 0.1905839 α lambda -0.6359367E-04 maximum displ.: 0.1059790 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.9558542 -0.165956E+03 0.267E-02 0.05 0.0 T 2 -165.9553675 0.486714E-03 0.554E-02 0.06 1.0 T 3 -165.9553905 -0.230607E-04 0.536E-02 0.03 1.0 T 4 -165.9558582 -0.467649E-03 0.178E-02 0.05 1.0 T 5 -165.9558225 0.356868E-04 0.266E-02 0.04 1.0 T 6 -165.9558610 -0.385666E-04 0.511E-03 0.05 2.0 T 7 -165.9558650 -0.399974E-05 0.169E-03 0.05 5.9 T 8 -165.9558651 -0.782399E-07 0.107E-03 0.05 9.4 T 9 -165.9558651 -0.279211E-07 0.555E-04 0.05 18.1 T 10 -165.9558652 -0.148059E-07 0.176E-04 0.05 57.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -163.8297016 Eh change -0.4955377E-04 Eh gradient norm : 0.0013561 Eh/α predicted -0.3295184E-04 ( -33.50%) displ. norm : 0.3738063 α lambda -0.5239133E-04 maximum displ.: 0.2076538 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.9542361 -0.165954E+03 0.506E-02 0.04 0.0 T 2 -165.9516988 0.253725E-02 0.124E-01 0.09 1.0 T 3 -165.9535095 -0.181072E-02 0.717E-02 0.03 1.0 T 4 -165.9542165 -0.706949E-03 0.421E-02 0.05 1.0 T 5 -165.9541855 0.310281E-04 0.457E-02 0.04 1.0 T 6 -165.9542812 -0.957347E-04 0.108E-02 0.05 1.0 T 7 -165.9542995 -0.183020E-04 0.327E-03 0.05 3.1 T 8 -165.9543006 -0.113790E-05 0.151E-03 0.05 6.6 T 9 -165.9543007 -0.172529E-07 0.103E-03 0.05 9.7 T 10 -165.9543007 -0.425406E-07 0.382E-04 0.05 26.3 T 11 -165.9543007 -0.116011E-07 0.157E-04 0.05 64.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.044 sec * total energy : -163.8297527 Eh change -0.5115616E-04 Eh gradient norm : 0.0031378 Eh/α predicted -0.2782458E-04 ( -45.61%) displ. norm : 0.1503020 α lambda -0.3053515E-04 maximum displ.: 0.0838977 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.9547541 -0.165955E+03 0.203E-02 0.04 0.0 T 2 -165.9540842 0.669867E-03 0.619E-02 0.07 1.0 T 3 -165.9546941 -0.609872E-03 0.233E-02 0.04 1.0 T 4 -165.9547591 -0.650233E-04 0.155E-02 0.05 1.0 T 5 -165.9547340 0.251537E-04 0.206E-02 0.04 1.0 T 6 -165.9547663 -0.323319E-04 0.233E-03 0.05 4.3 T 7 -165.9547670 -0.752489E-06 0.647E-04 0.05 15.5 T 8 -165.9547671 -0.728406E-08 0.334E-04 0.05 30.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.044 sec * total energy : -163.8297810 Eh change -0.2829461E-04 Eh gradient norm : 0.0027563 Eh/α predicted -0.1561291E-04 ( -44.82%) displ. norm : 0.3323404 α lambda -0.8231395E-04 maximum displ.: 0.1836840 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.9561876 -0.165956E+03 0.461E-02 0.04 0.0 T 2 -165.9531938 0.299383E-02 0.133E-01 0.10 1.0 T 3 -165.9559458 -0.275201E-02 0.487E-02 0.03 1.0 T 4 -165.9561929 -0.247125E-03 0.395E-02 0.05 1.0 T 5 -165.9561577 0.352714E-04 0.378E-02 0.04 1.0 T 6 -165.9562564 -0.987380E-04 0.666E-03 0.05 1.5 T 7 -165.9562631 -0.668057E-05 0.246E-03 0.05 4.1 T 8 -165.9562635 -0.404974E-06 0.760E-04 0.05 13.2 T 9 -165.9562635 -0.912220E-08 0.454E-04 0.05 22.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -163.8298502 Eh change -0.6922767E-04 Eh gradient norm : 0.0013444 Eh/α predicted -0.4570294E-04 ( -33.98%) displ. norm : 0.7001138 α lambda -0.9165712E-04 maximum displ.: 0.3852336 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.9561770 -0.165956E+03 0.986E-02 0.03 0.0 T 2 -165.9485399 0.763707E-02 0.219E-01 0.15 1.0 T 3 -165.9547779 -0.623806E-02 0.111E-01 0.02 1.0 T 4 -165.9559381 -0.116013E-02 0.810E-02 0.06 1.0 T 5 -165.9562614 -0.323364E-03 0.807E-02 0.04 1.0 T 6 -165.9564397 -0.178242E-03 0.206E-02 0.05 1.0 T 7 -165.9565143 -0.745926E-04 0.582E-03 0.05 1.7 T 8 -165.9565163 -0.203456E-05 0.192E-03 0.05 5.2 T 9 -165.9565163 0.216839E-07 0.146E-03 0.05 6.9 T 10 -165.9565163 -0.302070E-07 0.785E-04 0.05 12.8 T 11 -165.9565163 -0.309484E-07 0.303E-04 0.05 33.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.044 sec * total energy : -163.8299409 Eh change -0.9062657E-04 Eh gradient norm : 0.0030289 Eh/α predicted -0.5581379E-04 ( -38.41%) displ. norm : 0.2494763 α lambda -0.4248563E-04 maximum displ.: 0.1352171 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.9571388 -0.165957E+03 0.359E-02 0.04 0.0 T 2 -165.9550044 0.213445E-02 0.109E-01 0.09 1.0 T 3 -165.9569548 -0.195044E-02 0.414E-02 0.03 1.0 T 4 -165.9571765 -0.221664E-03 0.189E-02 0.04 1.0 T 5 -165.9571620 0.145385E-04 0.260E-02 0.04 1.0 T 6 -165.9571818 -0.198314E-04 0.449E-03 0.05 2.2 T 7 -165.9571853 -0.347818E-05 0.133E-03 0.05 7.5 T 8 -165.9571854 -0.974947E-07 0.584E-04 0.05 17.2 T 9 -165.9571854 -0.757692E-08 0.337E-04 0.05 29.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.044 sec * total energy : -163.8299784 Eh change -0.3753324E-04 Eh gradient norm : 0.0026698 Eh/α predicted -0.2256715E-04 ( -39.87%) displ. norm : 0.4569395 α lambda -0.9136015E-04 maximum displ.: 0.2408918 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.9575854 -0.165958E+03 0.679E-02 0.04 0.0 T 2 -165.9524033 0.518212E-02 0.170E-01 0.12 1.0 T 3 -165.9564960 -0.409276E-02 0.906E-02 0.02 1.0 T 4 -165.9577158 -0.121983E-02 0.534E-02 0.05 1.0 T 5 -165.9576102 0.105604E-03 0.321E-02 0.05 1.0 T 6 -165.9577229 -0.112643E-03 0.118E-02 0.05 1.0 T 7 -165.9577368 -0.138701E-04 0.430E-03 0.05 2.3 T 8 -165.9577392 -0.248372E-05 0.118E-03 0.04 8.5 T 9 -165.9577392 0.915668E-08 0.900E-04 0.04 11.2 T 10 -165.9577392 -0.673879E-09 0.712E-04 0.04 14.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -163.8300531 Eh change -0.7474621E-04 Eh gradient norm : 0.0017963 Eh/α predicted -0.5522106E-04 ( -26.12%) displ. norm : 0.7744122 α lambda -0.8693912E-04 maximum displ.: 0.3972981 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.9549104 -0.165955E+03 0.113E-01 0.03 0.0 T 2 -165.9481773 0.673310E-02 0.204E-01 0.13 1.0 T 3 -165.9474815 0.695799E-03 0.212E-01 0.01 1.0 T 4 -165.9547733 -0.729176E-02 0.134E-01 0.06 1.0 T 5 -165.9543235 0.449779E-03 0.755E-02 0.07 1.0 T 6 -165.9549496 -0.626030E-03 0.362E-02 0.05 1.0 T 7 -165.9551067 -0.157125E-03 0.163E-02 0.05 1.0 T 8 -165.9551500 -0.432908E-04 0.347E-03 0.04 2.9 T 9 -165.9551510 -0.103825E-05 0.154E-03 0.04 6.5 T 10 -165.9551510 -0.467199E-08 0.133E-03 0.04 7.5 T 11 -165.9551511 -0.788250E-07 0.727E-04 0.04 13.8 T 12 -165.9551512 -0.653646E-07 0.173E-04 0.04 58.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.044 sec * total energy : -163.8301341 Eh change -0.8095854E-04 Eh gradient norm : 0.0024737 Eh/α predicted -0.5505747E-04 ( -31.99%) displ. norm : 0.1580542 α lambda -0.3456957E-04 maximum displ.: 0.0639770 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.9571228 -0.165957E+03 0.282E-02 0.04 0.0 T 2 -165.9567052 0.417526E-03 0.681E-02 0.06 1.0 T 3 -165.9567017 0.357835E-05 0.502E-02 0.03 1.0 T 4 -165.9570853 -0.383599E-03 0.259E-02 0.05 1.0 T 5 -165.9571307 -0.454755E-04 0.158E-02 0.04 1.0 T 6 -165.9571341 -0.337229E-05 0.314E-03 0.04 3.2 T 7 -165.9571350 -0.854235E-06 0.901E-04 0.04 11.2 T 8 -165.9571350 -0.139720E-07 0.514E-04 0.04 19.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.044 sec * total energy : -163.8301586 Eh change -0.2447597E-04 Eh gradient norm : 0.0021182 Eh/α predicted -0.1771854E-04 ( -27.61%) displ. norm : 0.3213183 α lambda -0.3853808E-04 maximum displ.: 0.1463130 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.9569117 -0.165957E+03 0.478E-02 0.04 0.0 T 2 -165.9565783 0.333373E-03 0.814E-02 0.06 1.0 T 3 -165.9560817 0.496563E-03 0.702E-02 0.02 1.0 T 4 -165.9563963 -0.314611E-03 0.681E-02 0.06 1.0 T 5 -165.9569194 -0.523095E-03 0.205E-02 0.05 1.0 T 6 -165.9569229 -0.346446E-05 0.531E-03 0.05 1.9 T 7 -165.9569261 -0.315133E-05 0.142E-03 0.04 7.1 T 8 -165.9569262 -0.166611E-06 0.896E-04 0.04 11.2 T 9 -165.9569262 -0.154076E-07 0.536E-04 0.04 18.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.044 sec * total energy : -163.8301874 Eh change -0.2883490E-04 Eh gradient norm : 0.0015164 Eh/α predicted -0.2125880E-04 ( -26.27%) displ. norm : 0.4389367 α lambda -0.3014655E-04 maximum displ.: 0.1983094 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.9563758 -0.165956E+03 0.670E-02 0.04 0.0 T 2 -165.9545794 0.179646E-02 0.136E-01 0.08 1.0 T 3 -165.9536280 0.951346E-03 0.127E-01 0.01 1.0 T 4 -165.9561991 -0.257106E-02 0.671E-02 0.05 1.0 T 5 -165.9564039 -0.204813E-03 0.317E-02 0.05 1.0 T 6 -165.9564209 -0.169834E-04 0.869E-03 0.05 1.2 T 7 -165.9564288 -0.795823E-05 0.270E-03 0.04 3.7 T 8 -165.9564296 -0.784455E-06 0.143E-03 0.04 7.0 T 9 -165.9564297 -0.816616E-07 0.779E-04 0.04 12.9 T 10 -165.9564297 -0.405549E-07 0.414E-04 0.04 24.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8302159 Eh change -0.2849389E-04 Eh gradient norm : 0.0016825 Eh/α predicted -0.1636697E-04 ( -42.56%) displ. norm : 0.4424740 α lambda 0.1356608E-04 maximum displ.: 0.1999693 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.9544820 -0.165954E+03 0.662E-02 0.04 0.0 T 2 -165.9532806 0.120142E-02 0.121E-01 0.07 1.0 T 3 -165.9518877 0.139288E-02 0.122E-01 0.01 1.0 T 4 -165.9541870 -0.229929E-02 0.728E-02 0.06 1.0 T 5 -165.9545008 -0.313807E-03 0.308E-02 0.05 1.0 T 6 -165.9545147 -0.138836E-04 0.800E-03 0.05 1.3 T 7 -165.9545212 -0.652961E-05 0.240E-03 0.04 4.2 T 8 -165.9545218 -0.521981E-06 0.140E-03 0.04 7.2 T 9 -165.9545218 -0.700432E-07 0.784E-04 0.04 12.8 T 10 -165.9545219 -0.408358E-07 0.418E-04 0.04 24.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -163.8302058 Eh change 0.1010446E-04 Eh gradient norm : 0.0033327 Eh/α predicted 0.7372130E-05 ( -27.04%) displ. norm : 0.1541918 α lambda -0.3135060E-04 maximum displ.: 0.0790710 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.9568342 -0.165957E+03 0.236E-02 0.04 0.0 T 2 -165.9565357 0.298524E-03 0.548E-02 0.06 1.0 T 3 -165.9566761 -0.140396E-03 0.311E-02 0.03 1.0 T 4 -165.9565800 0.961499E-04 0.409E-02 0.06 1.0 T 5 -165.9568382 -0.258222E-03 0.114E-02 0.04 1.0 T 6 -165.9568403 -0.208271E-05 0.216E-03 0.04 4.6 T 7 -165.9568406 -0.355407E-06 0.108E-03 0.04 9.3 T 8 -165.9568408 -0.137820E-06 0.407E-04 0.04 24.7 T 9 -165.9568408 -0.197190E-08 0.223E-04 0.04 45.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8302291 Eh change -0.2333057E-04 Eh gradient norm : 0.0019794 Eh/α predicted -0.1605026E-04 ( -31.21%) displ. norm : 0.1203940 α lambda -0.3175754E-04 maximum displ.: 0.0461240 α in ANC's #19, #24, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.9575569 -0.165958E+03 0.352E-02 0.04 0.0 T 2 -165.9544380 0.311890E-02 0.163E-01 0.09 1.0 T 3 -165.9575380 -0.309997E-02 0.316E-02 0.04 1.0 T 4 -165.9574337 0.104301E-03 0.355E-02 0.05 1.0 T 5 -165.9576273 -0.193606E-03 0.160E-02 0.04 1.0 T 6 -165.9576370 -0.963612E-05 0.549E-03 0.04 1.8 T 7 -165.9576388 -0.187041E-05 0.122E-03 0.04 8.3 T 8 -165.9576388 0.173670E-07 0.658E-04 0.04 15.3 T 9 -165.9576388 -0.309368E-07 0.293E-04 0.04 34.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -163.8302539 Eh change -0.2479969E-04 Eh gradient norm : 0.0013081 Eh/α predicted -0.1598582E-04 ( -35.54%) displ. norm : 0.1303394 α lambda -0.1458383E-04 maximum displ.: 0.0573637 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.9593331 -0.165959E+03 0.201E-02 0.04 0.0 T 2 -165.9579748 0.135833E-02 0.851E-02 0.07 1.0 T 3 -165.9593286 -0.135385E-02 0.189E-02 0.04 1.0 T 4 -165.9593534 -0.247932E-04 0.155E-02 0.04 1.0 T 5 -165.9593568 -0.335270E-05 0.792E-03 0.04 1.3 T 6 -165.9593587 -0.191041E-05 0.185E-03 0.04 5.4 T 7 -165.9593588 -0.156032E-06 0.468E-04 0.04 21.5 T 8 -165.9593588 -0.807432E-09 0.497E-04 0.04 20.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8302696 Eh change -0.1570505E-04 Eh gradient norm : 0.0015062 Eh/α predicted -0.7347613E-05 ( -53.21%) displ. norm : 0.3077783 α lambda -0.2624171E-04 maximum displ.: 0.1458922 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.9591697 -0.165959E+03 0.417E-02 0.04 0.0 T 2 -165.9574978 0.167195E-02 0.977E-02 0.08 1.0 T 3 -165.9585074 -0.100960E-02 0.679E-02 0.02 1.0 T 4 -165.9591659 -0.658523E-03 0.294E-02 0.04 1.0 T 5 -165.9591653 0.572601E-06 0.299E-02 0.04 1.0 T 6 -165.9591995 -0.342090E-04 0.620E-03 0.04 1.6 T 7 -165.9592051 -0.558172E-05 0.209E-03 0.04 4.8 T 8 -165.9592056 -0.545888E-06 0.120E-03 0.04 8.4 T 9 -165.9592056 0.758624E-08 0.557E-04 0.04 18.0 T 10 -165.9592057 -0.298258E-07 0.318E-04 0.04 31.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8303047 Eh change -0.3508029E-04 Eh gradient norm : 0.0015136 Eh/α predicted -0.1367780E-04 ( -61.01%) displ. norm : 0.7799133 α lambda -0.6486256E-04 maximum displ.: 0.3688709 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.9549763 -0.165955E+03 0.103E-01 0.03 0.0 T 2 -165.9502914 0.468487E-02 0.170E-01 0.11 1.0 T 3 -165.9461772 0.411419E-02 0.233E-01 0.02 1.0 T 4 -165.9550511 -0.887389E-02 0.731E-02 0.04 1.0 T 5 -165.9550827 -0.315822E-04 0.539E-02 0.04 1.0 T 6 -165.9549866 0.960588E-04 0.280E-02 0.05 1.0 T 7 -165.9551109 -0.124249E-03 0.996E-03 0.04 1.0 T 8 -165.9551246 -0.137338E-04 0.455E-03 0.04 2.2 T 9 -165.9551253 -0.664305E-06 0.211E-03 0.04 4.8 T 10 -165.9551256 -0.354789E-06 0.118E-03 0.04 8.5 T 11 -165.9551256 0.264758E-07 0.707E-04 0.04 14.2 T 12 -165.9551257 -0.732047E-07 0.206E-04 0.04 48.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.044 sec * total energy : -163.8303781 Eh change -0.7339936E-04 Eh gradient norm : 0.0037601 Eh/α predicted -0.4120493E-04 ( -43.86%) displ. norm : 0.4608689 α lambda -0.5608810E-04 maximum displ.: 0.2161387 α in ANC's #2, #3, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.9528674 -0.165953E+03 0.624E-02 0.03 0.0 T 2 -165.9495104 0.335699E-02 0.138E-01 0.09 1.0 T 3 -165.9508721 -0.136171E-02 0.113E-01 0.01 1.0 T 4 -165.9529305 -0.205839E-02 0.469E-02 0.04 1.0 T 5 -165.9529185 0.119899E-04 0.150E-02 0.04 1.0 T 6 -165.9529420 -0.235043E-04 0.112E-02 0.04 1.0 T 7 -165.9529440 -0.203537E-05 0.446E-03 0.04 2.3 T 8 -165.9529473 -0.326182E-05 0.167E-03 0.04 6.0 T 9 -165.9529473 -0.294278E-07 0.107E-03 0.04 9.4 T 10 -165.9529474 -0.919912E-07 0.442E-04 0.04 22.7 T 11 -165.9529474 -0.245620E-08 0.296E-04 0.04 34.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -163.8304250 Eh change -0.4691444E-04 Eh gradient norm : 0.0050060 Eh/α predicted -0.3400786E-04 ( -27.51%) displ. norm : 0.4981713 α lambda -0.1082928E-03 maximum displ.: 0.2285472 α in ANC's #2, #3, #11, ... * RMSD in coord.: 0.6235031 α energy gain -0.8899210E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9043381671646939E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010157 0.010285 0.010384 0.010531 0.010619 0.010849 0.010917 0.011166 0.011239 0.011393 0.011654 Highest eigenvalues 2.197979 2.247920 2.253409 2.269224 2.295237 2.354588 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -165.9520631 -0.165952E+03 0.712E-02 0.03 0.0 T 2 -165.9454147 0.664837E-02 0.194E-01 0.12 1.0 T 3 -165.9509829 -0.556819E-02 0.917E-02 0.02 1.0 T 4 -165.9521907 -0.120775E-02 0.595E-02 0.04 1.0 T 5 -165.9522179 -0.272566E-04 0.302E-02 0.04 1.0 T 6 -165.9522486 -0.306509E-04 0.956E-03 0.04 1.1 T 7 -165.9522551 -0.650911E-05 0.417E-03 0.04 2.4 T 8 -165.9522576 -0.254530E-05 0.185E-03 0.04 5.4 T 9 -165.9522577 -0.627562E-07 0.115E-03 0.04 8.7 T 10 -165.9522577 -0.264292E-07 0.698E-04 0.04 14.4 T 11 -165.9522578 -0.599352E-07 0.320E-04 0.04 31.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -163.8305156 Eh change -0.9056472E-04 Eh gradient norm : 0.0049599 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0453390 α lambda -0.8407923E-04 maximum displ.: 0.0207454 α in ANC's #4, #16, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -165.9570272 -0.165957E+03 0.252E-02 0.03 0.0 T 2 -165.9522893 0.473793E-02 0.162E-01 0.10 1.0 T 3 -165.9571033 -0.481402E-02 0.165E-02 0.04 1.0 T 4 -165.9571131 -0.980008E-05 0.164E-02 0.04 1.0 T 5 -165.9571295 -0.163490E-04 0.693E-03 0.04 1.5 T 6 -165.9571323 -0.278954E-05 0.398E-03 0.04 2.5 T 7 -165.9571340 -0.171036E-05 0.749E-04 0.04 13.4 T 8 -165.9571340 -0.452999E-07 0.442E-04 0.04 22.8 T 9 -165.9571340 -0.186617E-08 0.316E-04 0.04 31.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8305753 Eh change -0.5969430E-04 Eh gradient norm : 0.0018171 Eh/α predicted -0.4212808E-04 ( -29.43%) displ. norm : 0.1208919 α lambda -0.5525849E-04 maximum displ.: 0.0626386 α in ANC's #4, #16, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -165.9617379 -0.165962E+03 0.395E-02 0.03 0.0 T 2 -165.9541376 0.760021E-02 0.206E-01 0.13 1.0 T 3 -165.9619323 -0.779471E-02 0.180E-02 0.04 1.0 T 4 -165.9619537 -0.213981E-04 0.171E-02 0.04 1.0 T 5 -165.9619438 0.994194E-05 0.100E-02 0.04 1.0 T 6 -165.9619586 -0.147909E-04 0.367E-03 0.04 2.7 T 7 -165.9619596 -0.101807E-05 0.253E-03 0.04 4.0 T 8 -165.9619597 -0.934040E-07 0.718E-04 0.04 14.0 T 9 -165.9619597 0.277874E-07 0.633E-04 0.04 15.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8306226 Eh change -0.4732627E-04 Eh gradient norm : 0.0028066 Eh/α predicted -0.2781048E-04 ( -41.24%) displ. norm : 0.0784819 α lambda -0.3518361E-04 maximum displ.: 0.0428102 α in ANC's #4, #5, #16, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -165.9613198 -0.165961E+03 0.138E-02 0.04 0.0 T 2 -165.9609746 0.345139E-03 0.438E-02 0.05 1.0 T 3 -165.9612583 -0.283685E-03 0.206E-02 0.03 1.0 T 4 -165.9613237 -0.654002E-04 0.116E-02 0.04 1.0 T 5 -165.9613247 -0.102169E-05 0.371E-03 0.04 2.7 T 6 -165.9613249 -0.140747E-06 0.170E-03 0.04 5.9 T 7 -165.9613251 -0.235454E-06 0.401E-04 0.04 25.1 T 8 -165.9613251 -0.449637E-08 0.356E-04 0.04 28.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.044 sec * total energy : -163.8306548 Eh change -0.3215344E-04 Eh gradient norm : 0.0025920 Eh/α predicted -0.1781018E-04 ( -44.61%) displ. norm : 0.2700668 α lambda -0.1121610E-03 maximum displ.: 0.1453405 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -165.9578862 -0.165958E+03 0.461E-02 0.03 0.0 T 2 -165.9562182 0.166801E-02 0.102E-01 0.07 1.0 T 3 -165.9565169 -0.298687E-03 0.911E-02 0.01 1.0 T 4 -165.9577635 -0.124659E-02 0.559E-02 0.05 1.0 T 5 -165.9579134 -0.149977E-03 0.143E-02 0.04 1.0 T 6 -165.9579091 0.428374E-05 0.740E-03 0.04 1.4 T 7 -165.9579171 -0.799609E-05 0.276E-03 0.04 3.6 T 8 -165.9579181 -0.973949E-06 0.128E-03 0.04 7.8 T 9 -165.9579182 -0.882721E-07 0.531E-04 0.04 18.9 T 10 -165.9579182 0.901704E-08 0.449E-04 0.04 22.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8307345 Eh change -0.7971207E-04 Eh gradient norm : 0.0020067 Eh/α predicted -0.6017179E-04 ( -24.51%) displ. norm : 0.2069294 α lambda -0.4999577E-04 maximum displ.: 0.1193131 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -165.9561475 -0.165956E+03 0.344E-02 0.04 0.0 T 2 -165.9553901 0.757363E-03 0.718E-02 0.06 1.0 T 3 -165.9553910 -0.901616E-06 0.678E-02 0.02 1.0 T 4 -165.9560218 -0.630781E-03 0.500E-02 0.05 1.0 T 5 -165.9561567 -0.134944E-03 0.114E-02 0.04 1.0 T 6 -165.9561603 -0.361196E-05 0.356E-03 0.04 2.8 T 7 -165.9561616 -0.126672E-05 0.161E-03 0.04 6.2 T 8 -165.9561619 -0.262250E-06 0.873E-04 0.04 11.5 T 9 -165.9561619 -0.343765E-07 0.344E-04 0.04 29.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8307724 Eh change -0.3790597E-04 Eh gradient norm : 0.0021464 Eh/α predicted -0.2606857E-04 ( -31.23%) displ. norm : 0.1606998 α lambda -0.4156060E-04 maximum displ.: 0.0972858 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -165.9559689 -0.165956E+03 0.260E-02 0.04 0.0 T 2 -165.9557996 0.169369E-03 0.417E-02 0.05 1.0 T 3 -165.9555307 0.268897E-03 0.525E-02 0.02 1.0 T 4 -165.9557478 -0.217095E-03 0.466E-02 0.05 1.0 T 5 -165.9559557 -0.207894E-03 0.143E-02 0.04 1.0 T 6 -165.9559735 -0.178506E-04 0.176E-03 0.04 5.7 T 7 -165.9559736 -0.634400E-07 0.101E-03 0.04 10.0 T 8 -165.9559736 -0.445462E-07 0.636E-04 0.04 15.8 T 9 -165.9559736 -0.170926E-07 0.262E-04 0.04 38.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8308096 Eh change -0.3717665E-04 Eh gradient norm : 0.0018731 Eh/α predicted -0.2132127E-04 ( -42.65%) displ. norm : 0.3652837 α lambda -0.7796071E-04 maximum displ.: 0.2217115 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -165.9569705 -0.165957E+03 0.588E-02 0.03 0.0 T 2 -165.9560386 0.931865E-03 0.105E-01 0.06 1.0 T 3 -165.9553870 0.651651E-03 0.102E-01 0.01 1.0 T 4 -165.9555496 -0.162605E-03 0.110E-01 0.06 1.0 T 5 -165.9568977 -0.134809E-02 0.373E-02 0.03 1.0 T 6 -165.9569990 -0.101291E-03 0.471E-03 0.04 2.1 T 7 -165.9569999 -0.963317E-06 0.320E-03 0.04 3.1 T 8 -165.9570008 -0.912779E-06 0.163E-03 0.04 6.2 T 9 -165.9570010 -0.182115E-06 0.734E-04 0.04 13.7 T 10 -165.9570010 -0.554994E-08 0.419E-04 0.04 24.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8309044 Eh change -0.9482598E-04 Eh gradient norm : 0.0025843 Eh/α predicted -0.4129293E-04 ( -56.45%) displ. norm : 0.2993879 α lambda -0.8471299E-04 maximum displ.: 0.1846031 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -165.9572710 -0.165957E+03 0.500E-02 0.03 0.0 T 2 -165.9541713 0.309966E-02 0.148E-01 0.08 1.0 T 3 -165.9567400 -0.256864E-02 0.631E-02 0.02 1.0 T 4 -165.9569262 -0.186275E-03 0.734E-02 0.05 1.0 T 5 -165.9572732 -0.346945E-03 0.322E-02 0.03 1.0 T 6 -165.9573391 -0.659486E-04 0.463E-03 0.04 2.2 T 7 -165.9573396 -0.430966E-06 0.340E-03 0.04 3.0 T 8 -165.9573405 -0.907735E-06 0.160E-03 0.04 6.3 T 9 -165.9573408 -0.289430E-06 0.652E-04 0.04 15.4 T 10 -165.9573408 -0.458892E-07 0.428E-04 0.04 23.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.044 sec * total energy : -163.8309802 Eh change -0.7584601E-04 Eh gradient norm : 0.0030268 Eh/α predicted -0.4615787E-04 ( -39.14%) displ. norm : 0.4001278 α lambda -0.1186538E-03 maximum displ.: 0.2483504 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -165.9579188 -0.165958E+03 0.670E-02 0.03 0.0 T 2 -165.9517035 0.621528E-02 0.205E-01 0.11 1.0 T 3 -165.9573496 -0.564606E-02 0.733E-02 0.02 1.0 T 4 -165.9574048 -0.551983E-04 0.961E-02 0.05 1.0 T 5 -165.9579668 -0.562057E-03 0.436E-02 0.03 1.0 T 6 -165.9580822 -0.115401E-03 0.828E-03 0.04 1.2 T 7 -165.9580837 -0.152416E-05 0.534E-03 0.04 1.9 T 8 -165.9580861 -0.235097E-05 0.253E-03 0.04 4.0 T 9 -165.9580869 -0.841150E-06 0.106E-03 0.04 9.5 T 10 -165.9580871 -0.137471E-06 0.602E-04 0.04 16.7 T 11 -165.9580871 -0.214773E-07 0.285E-04 0.04 35.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -163.8310858 Eh change -0.1055172E-03 Eh gradient norm : 0.0033085 Eh/α predicted -0.6883434E-04 ( -34.76%) displ. norm : 0.4784508 α lambda -0.1409109E-03 maximum displ.: 0.3008175 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -165.9578531 -0.165958E+03 0.825E-02 0.02 0.0 T 2 -165.9480407 0.981236E-02 0.254E-01 0.14 1.0 T 3 -165.9574989 -0.945821E-02 0.772E-02 0.02 1.0 T 4 -165.9573218 0.177178E-03 0.112E-01 0.05 1.0 T 5 -165.9579836 -0.661864E-03 0.546E-02 0.03 1.0 T 6 -165.9581814 -0.197811E-03 0.126E-02 0.04 1.0 T 7 -165.9581833 -0.185686E-05 0.703E-03 0.04 1.4 T 8 -165.9581878 -0.449429E-05 0.355E-03 0.04 2.8 T 9 -165.9581895 -0.173878E-05 0.145E-03 0.03 6.9 T 10 -165.9581898 -0.272844E-06 0.754E-04 0.03 13.3 T 11 -165.9581898 -0.407123E-07 0.377E-04 0.03 26.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -163.8312104 Eh change -0.1246875E-03 Eh gradient norm : 0.0033174 Eh/α predicted -0.8659055E-04 ( -30.55%) displ. norm : 0.4774042 α lambda -0.1519081E-03 maximum displ.: 0.3045492 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -165.9578662 -0.165958E+03 0.858E-02 0.02 0.0 T 2 -165.9456529 0.122133E-01 0.277E-01 0.16 1.0 T 3 -165.9579775 -0.123247E-01 0.681E-02 0.02 1.0 T 4 -165.9577382 0.239345E-03 0.103E-01 0.05 1.0 T 5 -165.9580029 -0.264766E-03 0.612E-02 0.02 1.0 T 6 -165.9583411 -0.338218E-03 0.150E-02 0.03 1.0 T 7 -165.9583384 0.271539E-05 0.748E-03 0.03 1.3 T 8 -165.9583439 -0.545093E-05 0.388E-03 0.03 2.6 T 9 -165.9583460 -0.209225E-05 0.146E-03 0.03 6.9 T 10 -165.9583462 -0.229419E-06 0.836E-04 0.03 12.0 T 11 -165.9583463 -0.612909E-07 0.442E-04 0.03 22.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -163.8313489 Eh change -0.1384431E-03 Eh gradient norm : 0.0030887 Eh/α predicted -0.9326564E-04 ( -32.63%) displ. norm : 0.5376375 α lambda -0.1971704E-03 maximum displ.: 0.3471890 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -165.9574969 -0.165957E+03 0.103E-01 0.01 0.0 T 2 -165.9420823 0.154146E-01 0.311E-01 0.18 1.0 T 3 -165.9582168 -0.161345E-01 0.669E-02 0.03 1.0 T 4 -165.9578462 0.370654E-03 0.108E-01 0.04 1.0 T 5 -165.9570685 0.777691E-03 0.952E-02 0.01 1.0 T 6 -165.9583249 -0.125639E-02 0.260E-02 0.03 1.0 T 7 -165.9583342 -0.930388E-05 0.110E-02 0.03 1.0 T 8 -165.9583479 -0.136611E-04 0.489E-03 0.03 2.1 T 9 -165.9583508 -0.297357E-05 0.235E-03 0.03 4.3 T 10 -165.9583516 -0.752797E-06 0.982E-04 0.03 10.2 T 11 -165.9583517 -0.985924E-07 0.472E-04 0.03 21.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -163.8315312 Eh change -0.1822686E-03 Eh gradient norm : 0.0032199 Eh/α predicted -0.1270822E-03 ( -30.28%) displ. norm : 0.6256481 α lambda -0.2627409E-03 maximum displ.: 0.4074438 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -165.9565929 -0.165957E+03 0.121E-01 0.01 0.0 T 2 -165.9392360 0.173569E-01 0.331E-01 0.18 1.0 T 3 -165.9577022 -0.184663E-01 0.810E-02 0.03 1.0 T 4 -165.9575703 0.131898E-03 0.112E-01 0.03 1.0 T 5 -165.9548744 0.269589E-02 0.135E-01 0.01 1.0 T 6 -165.9578043 -0.292985E-02 0.362E-02 0.03 1.0 T 7 -165.9578331 -0.288502E-04 0.146E-02 0.03 1.0 T 8 -165.9578499 -0.167167E-04 0.684E-03 0.03 1.5 T 9 -165.9578536 -0.377609E-05 0.395E-03 0.03 2.5 T 10 -165.9578562 -0.258550E-05 0.132E-03 0.03 7.6 T 11 -165.9578562 0.442407E-07 0.940E-04 0.03 10.7 T 12 -165.9578563 -0.797038E-07 0.348E-04 0.03 28.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.044 sec * total energy : -163.8317780 Eh change -0.2468937E-03 Eh gradient norm : 0.0044242 Eh/α predicted -0.1827998E-03 ( -25.96%) displ. norm : 0.7288878 α lambda -0.3597937E-03 maximum displ.: 0.4748938 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -165.9552660 -0.165955E+03 0.142E-01 0.01 0.0 T 2 -165.9359506 0.193154E-01 0.354E-01 0.20 1.0 T 3 -165.9565243 -0.205737E-01 0.106E-01 0.04 1.0 T 4 -165.9566637 -0.139404E-03 0.117E-01 0.02 1.0 T 5 -165.9541317 0.253195E-02 0.134E-01 0.02 1.0 T 6 -165.9571052 -0.297350E-02 0.319E-02 0.03 1.0 T 7 -165.9571357 -0.304592E-04 0.123E-02 0.03 1.0 T 8 -165.9571374 -0.165918E-05 0.608E-03 0.03 1.7 T 9 -165.9571343 0.308375E-05 0.550E-03 0.02 1.8 T 10 -165.9571391 -0.480870E-05 0.194E-03 0.03 5.2 T 11 -165.9571388 0.319586E-06 0.183E-03 0.03 5.5 T 12 -165.9571393 -0.540806E-06 0.737E-04 0.03 13.6 T 13 -165.9571393 -0.415431E-07 0.308E-04 0.03 32.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.044 sec * total energy : -163.8321131 Eh change -0.3350595E-03 Eh gradient norm : 0.0063745 Eh/α predicted -0.2754725E-03 ( -17.78%) displ. norm : 0.7642363 α lambda -0.4462458E-03 maximum displ.: 0.4904429 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -165.9546833 -0.165955E+03 0.166E-01 0.01 0.0 T 2 -165.9333123 0.213710E-01 0.417E-01 0.28 1.0 T 3 -165.9539097 -0.205973E-01 0.159E-01 0.07 1.0 T 4 -165.9562160 -0.230630E-02 0.108E-01 0.01 1.0 T 5 -165.9546543 0.156170E-02 0.127E-01 0.01 1.0 T 6 -165.9572206 -0.256637E-02 0.354E-02 0.02 1.0 T 7 -165.9574081 -0.187420E-03 0.782E-03 0.03 1.3 T 8 -165.9574101 -0.202490E-05 0.548E-03 0.03 1.8 T 9 -165.9574111 -0.102561E-05 0.411E-03 0.03 2.4 T 10 -165.9574135 -0.241587E-05 0.701E-04 0.03 14.3 T 11 -165.9574135 0.688796E-07 0.804E-04 0.03 12.5 T 12 -165.9574136 -0.103866E-06 0.192E-04 0.03 52.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.044 sec * total energy : -163.8324862 Eh change -0.3731158E-03 Eh gradient norm : 0.0078506 Eh/α predicted -0.3534421E-03 ( -5.27%) displ. norm : 0.6009173 α lambda -0.3577458E-03 maximum displ.: 0.3769947 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -165.9554222 -0.165955E+03 0.144E-01 0.01 0.0 T 2 -165.9344240 0.209982E-01 0.425E-01 0.28 1.0 T 3 -165.9558253 -0.214012E-01 0.106E-01 0.05 1.0 T 4 -165.9537286 0.209667E-02 0.157E-01 0.02 1.0 T 5 -165.9567512 -0.302262E-02 0.676E-02 0.01 1.0 T 6 -165.9572433 -0.492031E-03 0.268E-02 0.02 1.0 T 7 -165.9573574 -0.114124E-03 0.553E-03 0.03 1.8 T 8 -165.9573497 0.765948E-05 0.764E-03 0.03 1.3 T 9 -165.9573582 -0.849366E-05 0.302E-03 0.03 3.3 T 10 -165.9573578 0.388960E-06 0.310E-03 0.03 3.2 T 11 -165.9573595 -0.167186E-05 0.850E-04 0.03 11.8 T 12 -165.9573596 -0.109675E-06 0.260E-04 0.03 38.6 T 13 -165.9573596 -0.201729E-08 0.113E-04 0.03 89.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.044 sec * total energy : -163.8327549 Eh change -0.2687127E-03 Eh gradient norm : 0.0080534 Eh/α predicted -0.2434648E-03 ( -9.40%) displ. norm : 0.3644103 α lambda -0.2712621E-03 maximum displ.: 0.1997442 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -165.9593219 -0.165959E+03 0.118E-01 0.01 0.0 T 2 -165.9386262 0.206956E-01 0.408E-01 0.27 1.0 T 3 -165.9589659 -0.203397E-01 0.114E-01 0.06 1.0 T 4 -165.9609682 -0.200226E-02 0.488E-02 0.02 1.0 T 5 -165.9604952 0.472972E-03 0.601E-02 0.01 1.0 T 6 -165.9608646 -0.369433E-03 0.340E-02 0.02 1.0 T 7 -165.9610220 -0.157317E-03 0.116E-02 0.03 1.0 T 8 -165.9610399 -0.179231E-04 0.608E-03 0.03 1.7 T 9 -165.9610454 -0.548040E-05 0.230E-03 0.03 4.4 T 10 -165.9610454 -0.497615E-07 0.191E-03 0.03 5.3 T 11 -165.9610458 -0.436771E-06 0.988E-04 0.03 10.2 T 12 -165.9610460 -0.158436E-06 0.171E-04 0.03 58.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.044 sec * total energy : -163.8329461 Eh change -0.1911687E-03 Eh gradient norm : 0.0067910 Eh/α predicted -0.1536611E-03 ( -19.62%) displ. norm : 0.5714172 α lambda -0.3806441E-03 maximum displ.: 0.3657916 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -165.9506241 -0.165951E+03 0.101E-01 0.04 0.0 T 2 -165.9395788 0.110453E-01 0.267E-01 0.04 1.0 T 3 -165.9478371 -0.825835E-02 0.135E-01 0.07 1.0 T 4 -165.9496077 -0.177051E-02 0.119E-01 0.01 1.0 T 5 -165.9507500 -0.114233E-02 0.502E-02 0.03 1.0 T 6 -165.9507898 -0.398341E-04 0.126E-02 0.03 1.0 T 7 -165.9507984 -0.852785E-05 0.280E-03 0.03 3.6 T 8 -165.9507987 -0.398539E-06 0.186E-03 0.03 5.4 T 9 -165.9507988 -0.796443E-07 0.170E-03 0.03 5.9 T 10 -165.9507989 -0.297368E-07 0.867E-04 0.03 11.6 T 11 -165.9507990 -0.101329E-06 0.308E-04 0.03 32.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -163.8330323 Eh change -0.8620932E-04 Eh gradient norm : 0.0121490 Eh/α predicted -0.2524657E-03 ( 192.85%) displ. norm : 0.2643579 α lambda -0.4426049E-03 maximum displ.: 0.1554001 α in ANC's #5, #16, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -165.9613375 -0.165961E+03 0.676E-02 0.02 0.0 T 2 -165.9458903 0.154471E-01 0.306E-01 0.18 1.0 T 3 -165.9616385 -0.157482E-01 0.506E-02 0.04 1.0 T 4 -165.9618801 -0.241600E-03 0.498E-02 0.02 1.0 T 5 -165.9619569 -0.767790E-04 0.168E-02 0.03 1.0 T 6 -165.9619320 0.249290E-04 0.172E-02 0.03 1.0 T 7 -165.9619576 -0.256082E-04 0.700E-03 0.03 1.4 T 8 -165.9619657 -0.811076E-05 0.202E-03 0.03 5.0 T 9 -165.9619654 0.345986E-06 0.184E-03 0.03 5.5 T 10 -165.9619658 -0.423231E-06 0.101E-03 0.03 10.0 T 11 -165.9619659 -0.798001E-07 0.602E-04 0.03 16.7 T 12 -165.9619659 -0.521768E-07 0.195E-04 0.03 51.4 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.044 sec * total energy : -163.8332771 Eh change -0.2447819E-03 Eh gradient norm : 0.0073154 Eh/α predicted -0.2367785E-03 ( -3.27%) displ. norm : 0.1872527 α lambda -0.1665861E-03 maximum displ.: 0.0795238 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -165.9632948 -0.165963E+03 0.378E-02 0.02 0.0 T 2 -165.9584315 0.486335E-02 0.166E-01 0.08 1.0 T 3 -165.9632544 -0.482293E-02 0.335E-02 0.02 1.0 T 4 -165.9633340 -0.795982E-04 0.304E-02 0.03 1.0 T 5 -165.9633743 -0.402710E-04 0.156E-02 0.03 1.0 T 6 -165.9633820 -0.766503E-05 0.610E-03 0.03 1.6 T 7 -165.9633825 -0.520774E-06 0.171E-03 0.03 5.9 T 8 -165.9633825 -0.665763E-07 0.890E-04 0.03 11.3 T 9 -165.9633826 -0.186021E-07 0.420E-04 0.03 23.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8333849 Eh change -0.1077715E-03 Eh gradient norm : 0.0058479 Eh/α predicted -0.8622766E-04 ( -19.99%) displ. norm : 0.2474366 α lambda -0.1775866E-03 maximum displ.: 0.1016610 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -165.9631803 -0.165963E+03 0.428E-02 0.03 0.0 T 2 -165.9603029 0.287738E-02 0.131E-01 0.02 1.0 T 3 -165.9625747 -0.227173E-02 0.652E-02 0.05 1.0 T 4 -165.9631644 -0.589779E-03 0.514E-02 0.03 1.0 T 5 -165.9632006 -0.361283E-04 0.216E-02 0.03 1.0 T 6 -165.9632231 -0.225725E-04 0.549E-03 0.03 1.8 T 7 -165.9632237 -0.565661E-06 0.239E-03 0.03 4.2 T 8 -165.9632241 -0.343898E-06 0.101E-03 0.03 10.0 T 9 -165.9632241 -0.183384E-07 0.630E-04 0.03 15.9 T 10 -165.9632241 -0.324519E-07 0.335E-04 0.03 30.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8335043 Eh change -0.1193935E-03 Eh gradient norm : 0.0039149 Eh/α predicted -0.9423245E-04 ( -21.07%) displ. norm : 0.2830765 α lambda -0.1469596E-03 maximum displ.: 0.1126864 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -165.9606111 -0.165961E+03 0.482E-02 0.03 0.0 T 2 -165.9581534 0.245765E-02 0.122E-01 0.02 1.0 T 3 -165.9596518 -0.149841E-02 0.782E-02 0.05 1.0 T 4 -165.9605353 -0.883502E-03 0.674E-02 0.03 1.0 T 5 -165.9606290 -0.937069E-04 0.220E-02 0.03 1.0 T 6 -165.9606454 -0.164091E-04 0.529E-03 0.03 1.9 T 7 -165.9606479 -0.245872E-05 0.227E-03 0.03 4.4 T 8 -165.9606480 -0.125074E-06 0.930E-04 0.03 10.8 T 9 -165.9606481 -0.234793E-07 0.567E-04 0.03 17.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8335935 Eh change -0.8924401E-04 Eh gradient norm : 0.0048185 Eh/α predicted -0.7936917E-04 ( -11.06%) displ. norm : 0.2421093 α lambda -0.1087854E-03 maximum displ.: 0.1068429 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -165.9603492 -0.165960E+03 0.511E-02 0.04 0.0 T 2 -165.9409440 0.194052E-01 0.328E-01 0.07 1.0 T 3 -165.9605913 -0.196473E-01 0.245E-02 0.03 1.0 T 4 -165.9605740 0.172506E-04 0.381E-02 0.03 1.0 T 5 -165.9605195 0.544841E-04 0.276E-02 0.03 1.0 T 6 -165.9606150 -0.954296E-04 0.697E-03 0.03 1.4 T 7 -165.9606165 -0.152863E-05 0.194E-03 0.03 5.2 T 8 -165.9606166 -0.754562E-07 0.111E-03 0.03 9.1 T 9 -165.9606166 -0.412452E-07 0.556E-04 0.03 18.1 T 10 -165.9606166 -0.100404E-07 0.334E-04 0.03 30.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8336727 Eh change -0.7923888E-04 Eh gradient norm : 0.0046470 Eh/α predicted -0.5758340E-04 ( -27.33%) displ. norm : 0.2182257 α lambda -0.1146288E-03 maximum displ.: 0.1015977 α in ANC's #5, #4, #16, ... * RMSD in coord.: 0.7048118 α energy gain -0.3247711E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9275914428771598E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010168 0.010306 0.010379 0.010578 0.010692 0.010923 0.011019 0.011178 0.011383 0.011436 0.011698 Highest eigenvalues 2.215041 2.253279 2.255107 2.276664 2.308747 2.344066 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -165.9616933 -0.165962E+03 0.307E-02 0.03 0.0 T 2 -165.9616013 0.920057E-04 0.450E-02 0.03 1.0 T 3 -165.9613196 0.281665E-03 0.493E-02 0.04 1.0 T 4 -165.9609403 0.379299E-03 0.667E-02 0.02 1.0 T 5 -165.9616955 -0.755165E-03 0.120E-02 0.03 1.0 T 6 -165.9616975 -0.196864E-05 0.228E-03 0.03 4.4 T 7 -165.9616977 -0.200326E-06 0.120E-03 0.03 8.4 T 8 -165.9616978 -0.117328E-06 0.633E-04 0.03 15.9 T 9 -165.9616978 -0.128313E-08 0.252E-04 0.03 39.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8337594 Eh change -0.8669166E-04 Eh gradient norm : 0.0043697 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0479126 α lambda -0.4146607E-04 maximum displ.: 0.0295428 α in ANC's #5, #4, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -165.9629705 -0.165963E+03 0.103E-02 0.03 0.0 T 2 -165.9628605 0.109968E-03 0.278E-02 0.04 1.0 T 3 -165.9629137 -0.531276E-04 0.190E-02 0.03 1.0 T 4 -165.9629629 -0.492445E-04 0.120E-02 0.03 1.0 T 5 -165.9629724 -0.950902E-05 0.524E-03 0.03 1.9 T 6 -165.9629729 -0.461419E-06 0.140E-03 0.03 7.2 T 7 -165.9629730 -0.173485E-06 0.583E-04 0.03 17.2 T 8 -165.9629730 -0.255886E-08 0.275E-04 0.03 36.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8338028 Eh change -0.4339911E-04 Eh gradient norm : 0.0021303 Eh/α predicted -0.2700218E-04 ( -37.78%) displ. norm : 0.1297250 α lambda -0.8597856E-04 maximum displ.: 0.0804881 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -165.9644435 -0.165964E+03 0.220E-02 0.03 0.0 T 2 -165.9643064 0.137127E-03 0.435E-02 0.04 1.0 T 3 -165.9641823 0.124078E-03 0.389E-02 0.02 1.0 T 4 -165.9643204 -0.138107E-03 0.323E-02 0.04 1.0 T 5 -165.9644446 -0.124128E-03 0.115E-02 0.03 1.0 T 6 -165.9644493 -0.470176E-05 0.334E-03 0.03 3.0 T 7 -165.9644500 -0.764947E-06 0.127E-03 0.03 7.9 T 8 -165.9644501 -0.566704E-07 0.508E-04 0.03 19.8 T 9 -165.9644501 0.444280E-08 0.302E-04 0.03 33.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8338613 Eh change -0.5848703E-04 Eh gradient norm : 0.0023210 Eh/α predicted -0.4371325E-04 ( -25.26%) displ. norm : 0.1142662 α lambda -0.4239368E-04 maximum displ.: 0.0722000 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -165.9643323 -0.165964E+03 0.148E-02 0.03 0.0 T 2 -165.9643156 0.166930E-04 0.247E-02 0.03 1.0 T 3 -165.9642957 0.199285E-04 0.167E-02 0.03 1.0 T 4 -165.9641378 0.157920E-03 0.342E-02 0.04 1.0 T 5 -165.9643311 -0.193318E-03 0.749E-03 0.03 1.3 T 6 -165.9643341 -0.296889E-05 0.174E-03 0.03 5.8 T 7 -165.9643342 -0.992761E-07 0.619E-04 0.03 16.2 T 8 -165.9643342 -0.180285E-08 0.353E-04 0.03 28.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8338964 Eh change -0.3511579E-04 Eh gradient norm : 0.0032532 Eh/α predicted -0.2147424E-04 ( -38.85%) displ. norm : 0.1474463 α lambda -0.5312554E-04 maximum displ.: 0.0917949 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -165.9636348 -0.165964E+03 0.165E-02 0.03 0.0 T 2 -165.9635963 0.384506E-04 0.280E-02 0.03 1.0 T 3 -165.9635000 0.963015E-04 0.283E-02 0.02 1.0 T 4 -165.9635727 -0.727015E-04 0.220E-02 0.04 1.0 T 5 -165.9636351 -0.623723E-04 0.843E-03 0.03 1.2 T 6 -165.9636368 -0.171075E-05 0.173E-03 0.03 5.8 T 7 -165.9636369 -0.696944E-07 0.710E-04 0.03 14.2 T 8 -165.9636369 0.449234E-09 0.345E-04 0.03 29.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8339420 Eh change -0.4559640E-04 Eh gradient norm : 0.0028440 Eh/α predicted -0.2714083E-04 ( -40.48%) displ. norm : 0.2038101 α lambda -0.6717782E-04 maximum displ.: 0.1272043 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -165.9627778 -0.165963E+03 0.208E-02 0.03 0.0 T 2 -165.9627015 0.763592E-04 0.361E-02 0.04 1.0 T 3 -165.9624806 0.220896E-03 0.412E-02 0.02 1.0 T 4 -165.9627256 -0.245017E-03 0.221E-02 0.04 1.0 T 5 -165.9627778 -0.522205E-04 0.116E-02 0.03 1.0 T 6 -165.9627812 -0.335153E-05 0.208E-03 0.03 4.8 T 7 -165.9627813 -0.159202E-06 0.103E-03 0.03 9.8 T 8 -165.9627813 -0.102312E-07 0.438E-04 0.03 22.9 T 9 -165.9627813 -0.596455E-08 0.228E-04 0.03 44.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.044 sec * total energy : -163.8339978 Eh change -0.5573497E-04 Eh gradient norm : 0.0018258 Eh/α predicted -0.3498899E-04 ( -37.22%) displ. norm : 0.3496820 α lambda -0.6452673E-04 maximum displ.: 0.2197806 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -165.9619318 -0.165962E+03 0.348E-02 0.03 0.0 T 2 -165.9617627 0.169076E-03 0.587E-02 0.04 1.0 T 3 -165.9612156 0.547093E-03 0.640E-02 0.02 1.0 T 4 -165.9617211 -0.505522E-03 0.408E-02 0.04 1.0 T 5 -165.9619306 -0.209491E-03 0.192E-02 0.03 1.0 T 6 -165.9619398 -0.924235E-05 0.318E-03 0.03 3.2 T 7 -165.9619401 -0.256514E-06 0.160E-03 0.03 6.3 T 8 -165.9619402 -0.544166E-07 0.686E-04 0.03 14.6 T 9 -165.9619402 -0.127370E-07 0.330E-04 0.03 30.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8340696 Eh change -0.7183386E-04 Eh gradient norm : 0.0023704 Eh/α predicted -0.3403036E-04 ( -52.63%) displ. norm : 0.1750815 α lambda -0.4420158E-04 maximum displ.: 0.1107876 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -165.9623725 -0.165962E+03 0.181E-02 0.03 0.0 T 2 -165.9622278 0.144752E-03 0.388E-02 0.04 1.0 T 3 -165.9620628 0.164956E-03 0.418E-02 0.02 1.0 T 4 -165.9623487 -0.285827E-03 0.166E-02 0.03 1.0 T 5 -165.9623741 -0.254799E-04 0.976E-03 0.03 1.0 T 6 -165.9623756 -0.147727E-05 0.176E-03 0.03 5.7 T 7 -165.9623757 -0.794411E-07 0.759E-04 0.03 13.2 T 8 -165.9623757 -0.660762E-08 0.307E-04 0.03 32.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8341093 Eh change -0.3966648E-04 Eh gradient norm : 0.0023294 Eh/α predicted -0.2277965E-04 ( -42.57%) displ. norm : 0.2861523 α lambda -0.7670959E-04 maximum displ.: 0.1782542 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -165.9632929 -0.165963E+03 0.311E-02 0.03 0.0 T 2 -165.9627877 0.505196E-03 0.677E-02 0.04 1.0 T 3 -165.9623940 0.393674E-03 0.716E-02 0.02 1.0 T 4 -165.9632260 -0.831956E-03 0.291E-02 0.04 1.0 T 5 -165.9632996 -0.736546E-04 0.164E-02 0.03 1.0 T 6 -165.9633031 -0.348556E-05 0.341E-03 0.03 2.9 T 7 -165.9633033 -0.142817E-06 0.146E-03 0.03 6.9 T 8 -165.9633033 -0.494974E-07 0.564E-04 0.03 17.8 T 9 -165.9633033 0.256591E-09 0.383E-04 0.03 26.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8341724 Eh change -0.6310408E-04 Eh gradient norm : 0.0019493 Eh/α predicted -0.4149766E-04 ( -34.24%) displ. norm : 0.5084151 α lambda -0.6943884E-04 maximum displ.: 0.3149087 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -165.9637193 -0.165964E+03 0.560E-02 0.03 0.0 T 2 -165.9616790 0.204036E-02 0.129E-01 0.06 1.0 T 3 -165.9609840 0.694972E-03 0.126E-01 0.02 1.0 T 4 -165.9635629 -0.257889E-02 0.503E-02 0.04 1.0 T 5 -165.9637522 -0.189350E-03 0.287E-02 0.03 1.0 T 6 -165.9637618 -0.952219E-05 0.647E-03 0.03 1.6 T 7 -165.9637622 -0.423685E-06 0.285E-03 0.03 3.5 T 8 -165.9637624 -0.216136E-06 0.106E-03 0.03 9.5 T 9 -165.9637624 -0.840359E-08 0.660E-04 0.03 15.2 T 10 -165.9637624 -0.226392E-07 0.500E-04 0.03 20.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342343 Eh change -0.6194006E-04 Eh gradient norm : 0.0020394 Eh/α predicted -0.3870887E-04 ( -37.51%) displ. norm : 0.0906062 α lambda -0.1528764E-04 maximum displ.: 0.0561001 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -165.9643211 -0.165964E+03 0.116E-02 0.03 0.0 T 2 -165.9638720 0.449063E-03 0.504E-02 0.04 1.0 T 3 -165.9643008 -0.428833E-03 0.159E-02 0.03 1.0 T 4 -165.9643250 -0.241026E-04 0.858E-03 0.03 1.2 T 5 -165.9643272 -0.223934E-05 0.460E-03 0.03 2.2 T 6 -165.9643274 -0.245439E-06 0.106E-03 0.03 9.5 T 7 -165.9643275 -0.371909E-07 0.503E-04 0.03 20.0 T 8 -165.9643275 -0.843556E-09 0.228E-04 0.03 44.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342474 Eh change -0.1306673E-04 Eh gradient norm : 0.0013260 Eh/α predicted -0.7707487E-05 ( -41.01%) displ. norm : 0.2518367 α lambda -0.3045676E-04 maximum displ.: 0.1490901 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -165.9649983 -0.165965E+03 0.363E-02 0.03 0.0 T 2 -165.9603937 0.460459E-02 0.159E-01 0.08 1.0 T 3 -165.9650099 -0.461612E-02 0.304E-02 0.03 1.0 T 4 -165.9650518 -0.419849E-04 0.342E-02 0.03 1.0 T 5 -165.9650773 -0.254051E-04 0.112E-02 0.03 1.0 T 6 -165.9650794 -0.218536E-05 0.299E-03 0.03 3.4 T 7 -165.9650799 -0.417863E-06 0.115E-03 0.03 8.7 T 8 -165.9650799 -0.657844E-07 0.710E-04 0.03 14.1 T 9 -165.9650799 -0.871856E-08 0.336E-04 0.03 29.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342704 Eh change -0.2303047E-04 Eh gradient norm : 0.0013929 Eh/α predicted -0.1565890E-04 ( -32.01%) displ. norm : 0.0360349 α lambda -0.4971012E-05 maximum displ.: 0.0136969 α in ANC's #7, #5, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -165.9645030 -0.165965E+03 0.593E-03 0.03 0.0 T 2 -165.9645020 0.971832E-06 0.841E-03 0.03 1.2 T 3 -165.9645002 0.181526E-05 0.581E-03 0.03 1.7 T 4 -165.9644666 0.336406E-04 0.142E-02 0.03 1.0 T 5 -165.9645009 -0.343496E-04 0.460E-03 0.03 2.2 T 6 -165.9645032 -0.228732E-05 0.106E-03 0.03 9.5 T 7 -165.9645033 -0.665222E-07 0.277E-04 0.03 36.3 T 8 -165.9645033 -0.103861E-08 0.115E-04 0.03 87.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342766 Eh change -0.6207795E-05 Eh gradient norm : 0.0008411 Eh/α predicted -0.2487588E-05 ( -59.93%) displ. norm : 0.1014610 α lambda -0.1136615E-04 maximum displ.: 0.0418499 α in ANC's #6, #7, #16, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -165.9638874 -0.165964E+03 0.155E-02 0.03 0.0 T 2 -165.9638502 0.371426E-04 0.240E-02 0.03 1.0 T 3 -165.9637376 0.112607E-03 0.295E-02 0.04 1.0 T 4 -165.9638395 -0.101900E-03 0.209E-02 0.03 1.0 T 5 -165.9638877 -0.481664E-04 0.858E-03 0.03 1.2 T 6 -165.9638896 -0.193893E-05 0.274E-03 0.03 3.7 T 7 -165.9638899 -0.238030E-06 0.745E-04 0.03 13.5 T 8 -165.9638899 -0.740513E-08 0.362E-04 0.03 27.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342868 Eh change -0.1018280E-04 Eh gradient norm : 0.0008081 Eh/α predicted -0.5710611E-05 ( -43.92%) displ. norm : 0.0554368 α lambda -0.3610212E-05 maximum displ.: 0.0245674 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -165.9640652 -0.165964E+03 0.990E-03 0.03 0.0 T 2 -165.9637917 0.273452E-03 0.383E-02 0.02 1.0 T 3 -165.9640308 -0.239068E-03 0.159E-02 0.03 1.0 T 4 -165.9640655 -0.346857E-04 0.791E-03 0.03 1.3 T 5 -165.9640682 -0.278565E-05 0.533E-03 0.03 1.9 T 6 -165.9640686 -0.404627E-06 0.136E-03 0.03 7.4 T 7 -165.9640687 -0.354822E-07 0.451E-04 0.03 22.3 T 8 -165.9640687 -0.265186E-08 0.229E-04 0.03 43.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -163.8342902 Eh change -0.3416282E-05 Eh gradient norm : 0.0006726 Eh/α predicted -0.1811088E-05 ( -46.99%) displ. norm : 0.0583518 α lambda -0.2994433E-05 maximum displ.: 0.0256669 α in ANC's #7, #1, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 81 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0458359 Eh -28.7625 kcal/mol total RMSD : 1.5422278 a0 0.8161 Å total power (kW/mol): -1.4857067 (step) -9.2194 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.053 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.404 sec ( 3.092%) ANC generation ... 0 min, 0.027 sec ( 0.210%) coordinate transformation ... 0 min, 0.006 sec ( 0.047%) single point calculation ... 0 min, 12.539 sec ( 96.063%) optimization log ... 0 min, 0.036 sec ( 0.277%) hessian update ... 0 min, 0.005 sec ( 0.037%) rational function ... 0 min, 0.020 sec ( 0.150%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -2.29554779563000 3.22682223130991 6.87561319347840 Mo -1.98109374134547 1.89374869453875 5.58145171042660 N -2.75215215142060 0.35769931506920 6.43107713912720 C -2.02943625156957 -0.28673541964729 7.51446565658112 C -1.17300866430408 0.77454798617430 8.19898617899367 N -0.48091879465678 1.57615656556959 7.16187385145612 C -0.10065024210345 2.88963325322682 7.72027332343982 C -1.37487261733323 3.73655162275678 7.86319166350311 C 0.72128156558706 0.84734881695269 6.69118202314525 C 0.77528162049461 0.97977435106868 5.15941450068061 N -0.59518313632303 0.90641560519481 4.71870122842913 H -1.15041661109161 4.80100003221336 7.70848905097489 H -1.81137951358239 3.64357571783143 8.87002920823192 H 0.58510294062700 3.36496794007878 7.01368824902887 H 0.40562509211482 2.76911003541824 8.68537893497007 H 1.39383674424858 0.18585387062987 4.73053395290832 H 1.21694869327548 1.94629377070134 4.87737996252624 H 0.61603541279871 -0.21023715620526 6.94071972624476 H 1.62726441438783 1.23186127847400 7.16635524853324 H -2.70964914904100 -0.73219506949201 8.24785577229675 H -1.40675869929468 -1.09711591918114 7.10079993340935 H -1.83796039726243 1.42989776117209 8.76755147046275 H -0.44620823937832 0.32482651266906 8.88452886840485 C -3.63021360379523 3.74889737742842 6.92078212579957 C -3.77177617479268 5.15976219777696 6.29562063441726 O -4.82006723031139 5.21957302075919 5.33704834868724 C -4.51796296456068 5.00097615993146 4.04434746003059 O -3.35217282872602 4.78834208706183 3.68250374818267 C -5.65754797574925 5.13968268558554 3.15740227415893 N -6.84234547207261 5.32147839374813 3.75880621439040 C -7.90191339492921 5.46087427801558 2.98489146699944 N -7.95709768250490 5.44678996804722 1.67577522984367 C -6.77919016302144 5.27262696509276 1.02770166305722 C -6.78106427161248 5.25994232483490 -0.37690120444983 C -5.60449783253493 5.11883410438663 -1.06921874358496 C -4.39539613494873 4.99678275502424 -0.38231244150888 C -4.36591342118908 5.00097259785591 0.99282652584996 C -5.55008285600339 5.13222784654216 1.73264486181609 C -0.98165238607459 -0.17050586373997 3.83027286430409 C -1.27429388916068 0.29903054042894 2.38629646123084 O -1.91174739796013 1.57822433905204 2.29112955380535 C -3.13324897920058 1.79409069888375 2.92378065870186 O -3.03885160739187 1.93497055795718 4.18124636313564 C -4.35882244038738 2.00182456551248 2.25160465988567 N -5.37398202935370 2.28716182148398 3.09864268470069 C -6.58307647929919 2.41152557288546 2.57840579262090 N -6.95042096651882 2.22964460020729 1.33801517750409 C -5.95756633469339 1.97126690565976 0.44609152990453 C -6.29400109554144 1.80337379878834 -0.90815608391507 C -5.31526747931836 1.57549063783049 -1.84074964358117 C -3.97315512353205 1.51612248729435 -1.45591535512577 C -3.61855100923156 1.66715356309579 -0.13731197556898 C -4.59786809401419 1.87925924940507 0.84161064587359 C -3.94201568456391 -0.36045869208132 6.04409400745850 C -5.13996991678846 -0.12372474148817 6.98173109813181 O -5.67228382244229 1.18845477204953 6.84674519113944 C -6.75697616800904 1.33970134102882 6.05632301223907 O -7.18454922706298 0.42392694097637 5.36731448820181 C -7.36620116456292 2.66254024261550 6.22497746842151 N -6.71299703146382 3.49273874695545 7.04110695755527 C -7.27057038007469 4.66681241181223 7.29184367156821 N -8.42410639909227 5.11621019350504 6.87135812282690 C -9.11283581180081 4.31059329483931 6.03169071283290 C -10.35833465065444 4.74876005387066 5.54529211506375 C -11.08589383535921 3.95434291024240 4.69689420137364 C -10.60110029061596 2.69773919507334 4.31731011228218 C -9.39423446267954 2.23852100977647 4.78454590523651 C -8.61688181011120 3.02980713550658 5.64845586683731 H -4.01207143578859 3.76900211689707 7.95112401870462 H -4.28760382529003 3.07982998200894 6.35089726334137 H -2.82863695095851 5.44825395802931 5.81057615554828 H -4.04223493094083 5.90442631692487 7.04725855314526 H -8.84140646925847 5.61404033140453 3.50462496647803 H -7.73055440273193 5.35946012721286 -0.87934253136451 H -5.60879485752824 5.10520142081982 -2.14900270372608 H -3.47466381287961 4.89048807282180 -0.93619751836566 H -3.42869085046826 4.89561529958065 1.51571348967596 H -1.88605199720020 -0.65825147432916 4.22415328333885 H -0.18885549684083 -0.92589817450331 3.76814427331476 H -1.87621650266529 -0.45950267722625 1.86961165884237 H -0.34236497507613 0.45403298379114 1.83494267438486 H -7.36635364083913 2.66482317457681 3.27821406684734 H -7.33636404042998 1.87430563695845 -1.17799307911766 H -5.57968483705202 1.45218078932652 -2.88079723115180 H -3.21091084334262 1.35358031266186 -2.20330089758077 H -2.58147639817160 1.63847283894433 0.15508577054770 H -4.25435815137522 -0.03353240363225 5.04450918632996 H -3.75187927548932 -1.44357717396984 6.01996418347931 H -5.92570174553658 -0.85163689867911 6.74997912994431 H -4.84535985924146 -0.20330634402401 8.03084478040136 H -6.71451876163100 5.31953916217747 7.95507554386198 H -10.70672224927331 5.72230042328462 5.85475767727093 H -12.03713543030737 4.29494292180859 4.31541704526383 H -11.18299751391928 2.08159792516325 3.64800727100898 H -9.03105575004120 1.26508525465700 4.49343902364038 N -0.87712924619306 3.66245798716923 4.38202144399790 H -0.50880083291913 3.29610937265604 3.50483510058507 H -0.21163149185941 4.34762307584140 4.73397184694637 H -1.72532893024140 4.17404481360686 4.11698427881935 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8844 N1-C8=1.4432 N1-C24=1.4339 Mo2-N1=1.8844 Mo2-N3=1.9172 Mo2-N6=2.2021 Mo2-N11=1.9079 Mo2-C24=2.8205 Mo2-O43=1.7553 Mo2-N96=2.4053 N3-Mo2=1.9172 N3-C4=1.4530 N3-C54=1.4427 C4-N3=1.4530 C4-C5=1.5259 C4-H20=1.0950 C4-H21=1.1025 C5-C4=1.5259 C5-N6=1.4823 C5-H22=1.0931 C5-H23=1.0957 N6-Mo2=2.2021 N6-C5=1.4823 N6-C7=1.4770 N6-C9=1.4826 C7-N6=1.4770 C7-C8=1.5367 C7-H14=1.0934 C7-H15=1.0965 C8-N1=1.4432 C8-C7=1.5367 C8-H12=1.0988 C8-H13=1.1013 C9-N6=1.4826 C9-C10=1.5384 C9-H18=1.0917 C9-H19=1.0929 C10-C9=1.5384 C10-N11=1.4415 C10-H16=1.0940 C10-H17=1.0994 N11-Mo2=1.9079 N11-C10=1.4415 N11-C39=1.4486 H12-C8=1.0988 H13-C8=1.1013 H14-C7=1.0934 H15-C7=1.0965 H16-C10=1.0940 H17-C10=1.0994 H18-C9=1.0917 H19-C9=1.0929 H20-C4=1.0950 H21-C4=1.1025 H22-C5=1.0931 H23-C5=1.0957 C24-N1=1.4339 C24-Mo2=2.8205 C24-C25=1.5496 C24-H69=1.0990 C24-H70=1.0975 C25-C24=1.5496 C25-O26=1.4217 C25-H71=1.0991 C25-H72=1.0921 O26-C25=1.4217 O26-C27=1.3454 C27-O26=1.3454 C27-O28=1.2390 C27-C29=1.4507 O28-C27=1.2390 C29-C27=1.4507 C29-N30=1.3411 C29-C38=1.4288 N30-C29=1.3411 N30-C31=1.3195 C31-N30=1.3195 C31-N32=1.3104 C31-H73=1.0845 N32-C31=1.3104 N32-C33=1.3557 C33-N32=1.3557 C33-C34=1.4047 C33-C38=1.4239 C34-C33=1.4047 C34-C35=1.3724 C34-H74=1.0788 C35-C34=1.3724 C35-C36=1.3959 C35-H75=1.0799 C36-C35=1.3959 C36-C37=1.3755 C36-H76=1.0797 C37-C36=1.3755 C37-C38=1.4024 C37-H77=1.0784 C38-C29=1.4288 C38-C33=1.4239 C38-C37=1.4024 C39-N11=1.4486 C39-C40=1.5463 C39-H78=1.1004 C39-H79=1.0968 C40-C39=1.5463 C40-O41=1.4324 C40-H80=1.0976 C40-H81=1.0939 O41-C40=1.4324 O41-C42=1.3924 C42-O41=1.3924 C42-O43=1.2688 C42-C44=1.4132 O43-Mo2=1.7553 O43-C42=1.2688 C44-C42=1.4132 C44-N45=1.3526 C44-C53=1.4354 N45-C44=1.3526 N45-C46=1.3221 C46-N45=1.3221 C46-N47=1.3064 C46-H82=1.0805 N47-C46=1.3064 N47-C48=1.3594 C48-N47=1.3594 C48-C49=1.4055 C48-C53=1.4190 C49-C48=1.4055 C49-C50=1.3710 C49-H83=1.0791 C50-C49=1.3710 C50-C51=1.3975 C50-H84=1.0802 C51-C50=1.3975 C51-C52=1.3738 C51-H85=1.0798 C52-C51=1.3738 C52-C53=1.4008 C52-H86=1.0779 C53-C44=1.4354 C53-C48=1.4190 C53-C52=1.4008 C54-N3=1.4427 C54-C55=1.5396 C54-H87=1.0971 C54-H88=1.0999 C55-C54=1.5396 C55-O56=1.4225 C55-H89=1.0959 C55-H90=1.0926 O56-C55=1.4225 O56-C57=1.3506 C57-O56=1.3506 C57-O58=1.2232 C57-C59=1.4661 O58-C57=1.2232 C59-C57=1.4661 C59-N60=1.3349 C59-C68=1.4253 N60-C59=1.3349 N60-C61=1.3237 C61-N60=1.3237 C61-N62=1.3074 C61-H91=1.0840 N62-C61=1.3074 N62-C63=1.3522 C63-N62=1.3522 C63-C64=1.4071 C63-C68=1.4259 C64-C63=1.4071 C64-C65=1.3712 C64-H92=1.0793 C65-C64=1.3712 C65-C66=1.3993 C65-H93=1.0800 C66-C65=1.3993 C66-C67=1.3732 C66-H94=1.0799 C67-C66=1.3732 C67-C68=1.4060 C67-H95=1.0790 C68-C59=1.4253 C68-C63=1.4259 C68-C67=1.4060 H69-C24=1.0990 H70-C24=1.0975 H71-C25=1.0991 H72-C25=1.0921 H73-C31=1.0845 H74-C34=1.0788 H75-C35=1.0799 H76-C36=1.0797 H77-C37=1.0784 H78-C39=1.1004 H79-C39=1.0968 H80-C40=1.0976 H81-C40=1.0939 H82-C46=1.0805 H83-C49=1.0791 H84-C50=1.0802 H85-C51=1.0798 H86-C52=1.0779 H87-C54=1.0971 H88-C54=1.0999 H89-C55=1.0959 H90-C55=1.0926 H91-C61=1.0840 H92-C64=1.0793 H93-C65=1.0800 H94-C66=1.0799 H95-C67=1.0790 N96-Mo2=2.4053 N96-H97=1.0195 N96-H98=1.0179 N96-H99=1.0254 H97-N96=1.0195 H98-N96=1.0179 H99-N96=1.0254 C H Rav=1.0902 sigma=0.0084 Rmin=1.0779 Rmax=1.1025 39 C C Rav=1.4327 sigma=0.0580 Rmin=1.3710 Rmax=1.5496 30 N H Rav=1.0209 sigma=0.0032 Rmin=1.0179 Rmax=1.0254 3 N C Rav=1.3852 sigma=0.0641 Rmin=1.3064 Rmax=1.4826 21 O C Rav=1.3440 sigma=0.0772 Rmin=1.2232 Rmax=1.4324 9 Mo C Rav=2.8205 sigma=0.0000 Rmin=2.8205 Rmax=2.8205 1 Mo N Rav=2.0634 sigma=0.2068 Rmin=1.8844 Rmax=2.4053 5 Mo O Rav=1.7553 sigma=0.0000 Rmin=1.7553 Rmax=1.7553 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.83 C24-N1-Mo2=115.76 C24-N1-C8=116.34 N3-Mo2-N1=101.26 N6-Mo2-N1= 73.91 N6-Mo2-N3= 80.82 N11-Mo2-N1=142.93 N11-Mo2-N3= 94.47 N11-Mo2-N6= 75.82 C24-Mo2-N1= 27.25 C24-Mo2-N3= 94.67 C24-Mo2-N6= 98.77 C24-Mo2-N11=168.48 O43-Mo2-N1=115.51 O43-Mo2-N3= 97.47 O43-Mo2-N6=170.55 O43-Mo2-N11= 95.12 O43-Mo2-C24= 90.63 N96-Mo2-N1= 84.20 N96-Mo2-N3=174.09 N96-Mo2-N6= 98.70 N96-Mo2-N11= 79.73 N96-Mo2-C24= 91.23 N96-Mo2-O43= 82.04 C4-N3-Mo2=119.06 C54-N3-Mo2=127.71 C54-N3-C4=112.92 C5-C4-N3=107.77 H20-C4-N3=111.77 H20-C4-C5=109.34 H21-C4-N3=109.10 H21-C4-C5=111.26 H21-C4-H20=107.65 N6-C5-C4=108.92 H22-C5-C4=107.99 H22-C5-N6=108.89 H23-C5-C4=111.56 H23-C5-N6=110.49 H23-C5-H22=108.91 C5-N6-Mo2=105.19 C7-N6-Mo2=108.57 C7-N6-C5=109.67 C9-N6-Mo2=113.30 C9-N6-C5=109.57 C9-N6-C7=110.39 C8-C7-N6=108.17 H14-C7-N6=107.68 H14-C7-C8=109.91 H15-C7-N6=110.73 H15-C7-C8=111.20 H15-C7-H14=109.09 C7-C8-N1=105.71 H12-C8-N1=112.09 H12-C8-C7=110.57 H13-C8-N1=110.06 H13-C8-C7=111.54 H13-C8-H12=106.95 C10-C9-N6=107.59 H18-C9-N6=108.99 H18-C9-C10=108.32 H19-C9-N6=111.17 H19-C9-C10=111.93 H19-C9-H18=108.75 N11-C10-C9=105.47 H16-C10-C9=110.35 H16-C10-N11=112.38 H17-C10-C9=110.19 H17-C10-N11=110.38 H17-C10-H16=108.08 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 98.65 N3-Mo2-N1-C24=281.86 N6-Mo2-N1-C8= 21.76 N6-Mo2-N1-C24=204.97 N11-Mo2-N1-C8=345.36 N11-Mo2-N1-C24=168.56 C24-Mo2-N1-C8=176.79 O43-Mo2-N1-C8=202.65 O43-Mo2-N1-C24= 25.85 N96-Mo2-N1-C8=280.95 N96-Mo2-N1-C24=104.16 C4-N3-Mo2-N1=284.19 C4-N3-Mo2-N6=355.62 C4-N3-Mo2-N11= 70.46 C4-N3-Mo2-C24=257.47 C4-N3-Mo2-O43=166.22 C4-N3-Mo2-N96= 81.39 C54-N3-Mo2-N1=111.10 C54-N3-Mo2-N6=182.52 C54-N3-Mo2-N11=257.36 C54-N3-Mo2-C24= 84.38 C54-N3-Mo2-O43=353.13 C54-N3-Mo2-N96=268.29 C5-C4-N3-Mo2= 28.38 C5-C4-N3-C54=202.45 H20-C4-N3-Mo2=148.54 H20-C4-N3-C54=322.61 H21-C4-N3-Mo2=267.46 H21-C4-N3-C54= 81.53 N6-C5-C4-N3=314.22 N6-C5-C4-H20=192.54 N6-C5-C4-H21= 73.78 H22-C5-C4-N3= 72.33 H22-C5-C4-H20=310.65 H22-C5-C4-H21=191.89 H23-C5-C4-N3=191.99 H23-C5-C4-H20= 70.31 H23-C5-C4-H21=311.54 C5-N6-Mo2-N1= 83.61 C5-N6-Mo2-N3=338.98 C5-N6-Mo2-N11=241.96 C5-N6-Mo2-C24= 72.33 C5-N6-Mo2-O43=258.74 C5-N6-Mo2-N96=164.94 C7-N6-Mo2-N1=326.27 C7-N6-Mo2-N3=221.64 C7-N6-Mo2-N11=124.62 C7-N6-Mo2-C24=315.00 C7-N6-Mo2-O43=141.40 C7-N6-Mo2-N96= 47.61 C9-N6-Mo2-N1=203.26 C9-N6-Mo2-N3= 98.63 C9-N6-Mo2-N11= 1.61 C9-N6-Mo2-C24=191.99 C9-N6-Mo2-O43= 18.39 C9-N6-Mo2-N96=284.60 Mo2-N6-C5-C4= 41.00 Mo2-N6-C5-H22=283.45 Mo2-N6-C5-H23=163.88 C7-N6-C5-C4=157.58 C7-N6-C5-H22= 40.04 C7-N6-C5-H23=280.46 C9-N6-C5-C4=278.89 C9-N6-C5-H22=161.35 C9-N6-C5-H23= 41.77 C8-C7-N6-Mo2= 41.27 C8-C7-N6-C5=286.84 C8-C7-N6-C9=166.02 H14-C7-N6-Mo2=282.53 H14-C7-N6-C5=168.10 H14-C7-N6-C9= 47.28 H15-C7-N6-Mo2=163.35 H15-C7-N6-C5= 48.91 H15-C7-N6-C9=288.10 C7-C8-N1-Mo2=355.73 C7-C8-N1-C24=172.50 H12-C8-N1-Mo2=116.26 H12-C8-N1-C24=293.04 H13-C8-N1-Mo2=235.15 H13-C8-N1-C24= 51.93 N1-C8-C7-N6=333.90 N1-C8-C7-H14= 91.22 N1-C8-C7-H15=212.12 H12-C8-C7-N6=212.38 H12-C8-C7-H14=329.69 H12-C8-C7-H15= 90.59 H13-C8-C7-N6= 93.50 H13-C8-C7-H14=210.82 H13-C8-C7-H15=331.72 C10-C9-N6-Mo2= 20.02 C10-C9-N6-C5=137.14 C10-C9-N6-C7=258.02 H18-C9-N6-Mo2=262.77 H18-C9-N6-C5= 19.88 H18-C9-N6-C7=140.76 H19-C9-N6-Mo2=142.91 H19-C9-N6-C5=260.03 H19-C9-N6-C7= 20.91 N11-C10-C9-N6=322.56 N11-C10-C9-H18= 80.25 N11-C10-C9-H19=200.14 H16-C10-C9-N6=200.96 H16-C10-C9-H18=318.65 H16-C10-C9-H19= 78.54 H17-C10-C9-N6= 81.69 H17-C10-C9-H18=199.38 H17-C10-C9-H19=319.27 CMA Distance (Angstroems) --------------------------- R(CMA): 3.1130 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 276 : : # atomic orbitals 275 : : # shells 157 : : # electrons 295 : : 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 -165.9640687 -0.165964E+03 0.850E-05 0.03 0.0 T 2 -165.9640687 0.383034E-08 0.171E-04 0.03 58.8 T 3 -165.9640687 0.544202E-08 0.231E-04 0.03 43.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7555018 -20.5583 ... ... ... ... 142 2.0000 -0.3806302 -10.3575 143 2.0000 -0.3729842 -10.1494 144 2.0000 -0.3609601 -9.8222 145 2.0000 -0.3585978 -9.7579 146 2.0000 -0.3567072 -9.7065 147 2.0000 -0.3478662 -9.4659 148 0.6395 -0.3066620 -8.3447 (HOMO) 149 0.3603 -0.3055719 -8.3150 (LUMO) 150 0.0002 -0.2980709 -8.1109 151 -0.2618156 -7.1244 152 -0.2536038 -6.9009 153 -0.2445707 -6.6551 ... ... ... 275 1.7301565 47.0800 ------------------------------------------------------------- HL-Gap 0.0010901 Eh 0.0297 eV Fermi-level -0.3167558 Eh -8.6194 eV SCC (total) 0 d, 0 h, 0 min, 0.088 sec SCC setup ... 0 min, 0.002 sec ( 2.153%) Dispersion ... 0 min, 0.002 sec ( 1.749%) classical contributions ... 0 min, 0.000 sec ( 0.210%) integral evaluation ... 0 min, 0.010 sec ( 11.276%) iterations ... 0 min, 0.029 sec ( 33.564%) molecular gradient ... 0 min, 0.044 sec ( 49.836%) printout ... 0 min, 0.001 sec ( 1.188%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.834290210427 Eh :: :: total w/o Gsasa/hb -163.794868194125 Eh :: :: gradient norm 0.000653720149 Eh/a0 :: :: HOMO-LUMO gap 0.029663910662 eV :: ::.................................................:: :: SCC energy -165.964068672634 Eh :: :: -> isotropic ES 0.364432108024 Eh :: :: -> anisotropic ES -0.019600527002 Eh :: :: -> anisotropic XC 0.083515939282 Eh :: :: -> dispersion -0.170606312419 Eh :: :: -> Gsolv -0.124074897668 Eh :: :: -> Gelec -0.084652881366 Eh :: :: -> Gsasa -0.043945896174 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.119433387054 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000146 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00067 estimated CPU time 33.83 min estimated wall time 4.23 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.66 17.78 26.80 29.71 34.81 43.66 eigval : 44.98 49.19 51.35 54.95 60.01 65.21 eigval : 67.17 74.36 81.77 85.35 92.72 98.62 eigval : 106.69 110.16 118.65 121.48 127.11 136.90 eigval : 143.32 156.63 162.95 168.33 170.47 174.29 eigval : 186.45 189.11 196.30 207.89 208.66 211.17 eigval : 215.40 228.03 235.07 245.73 252.38 256.70 eigval : 260.73 265.19 270.28 286.98 290.93 306.32 eigval : 311.05 320.52 338.38 344.25 355.40 360.78 eigval : 367.22 369.98 372.53 381.63 387.79 394.42 eigval : 416.07 422.81 426.34 433.27 436.43 437.68 eigval : 443.69 448.75 461.38 473.69 474.19 484.34 eigval : 489.12 494.01 497.59 505.85 513.17 513.87 eigval : 516.58 526.50 537.61 547.08 550.58 556.85 eigval : 560.42 565.89 575.12 583.82 586.74 595.01 eigval : 601.09 604.18 622.14 623.55 640.63 643.80 eigval : 648.25 667.57 685.10 737.81 738.64 741.96 eigval : 748.84 763.51 764.82 768.56 770.43 772.51 eigval : 790.68 804.19 805.40 806.56 824.39 828.40 eigval : 850.92 856.29 863.00 867.97 873.17 874.22 eigval : 882.94 889.83 892.26 894.11 897.27 900.10 eigval : 901.28 905.60 907.95 916.21 916.84 921.93 eigval : 925.70 930.77 948.28 953.20 969.00 974.40 eigval : 978.83 981.51 992.28 1010.61 1015.41 1026.20 eigval : 1037.43 1039.55 1042.40 1048.31 1056.91 1057.64 eigval : 1068.59 1074.49 1075.48 1078.65 1083.08 1086.97 eigval : 1102.35 1110.34 1110.89 1114.91 1121.75 1125.97 eigval : 1142.05 1146.14 1147.92 1150.04 1156.44 1173.30 eigval : 1174.92 1175.44 1177.90 1180.61 1195.29 1199.20 eigval : 1202.74 1208.94 1217.44 1218.18 1220.13 1221.54 eigval : 1223.73 1225.21 1227.96 1233.21 1235.13 1235.54 eigval : 1240.65 1246.33 1249.88 1257.28 1259.17 1267.37 eigval : 1268.34 1288.24 1293.06 1295.72 1298.62 1303.16 eigval : 1308.24 1309.48 1313.52 1316.09 1318.26 1322.60 eigval : 1323.51 1325.60 1326.97 1328.51 1330.84 1337.45 eigval : 1340.46 1345.54 1350.71 1355.23 1374.84 1377.26 eigval : 1378.15 1405.02 1410.47 1417.51 1419.51 1425.30 eigval : 1427.08 1428.90 1439.21 1440.47 1443.06 1450.99 eigval : 1451.72 1453.06 1456.77 1462.28 1463.89 1467.75 eigval : 1472.46 1489.79 1496.43 1500.77 1507.35 1514.55 eigval : 1529.68 1538.36 1541.68 1548.63 1583.31 1585.96 eigval : 1590.72 1596.42 1645.84 2833.98 2845.06 2864.01 eigval : 2866.87 2870.74 2881.09 2887.22 2888.97 2896.81 eigval : 2909.78 2917.45 2922.17 2925.51 2928.11 2930.95 eigval : 2934.80 2944.67 2956.09 2959.17 2964.06 2965.84 eigval : 2967.66 2972.92 2982.73 3024.77 3029.23 3074.98 eigval : 3076.79 3077.13 3077.66 3085.22 3086.80 3086.96 eigval : 3099.05 3099.18 3102.30 3107.24 3110.96 3115.36 eigval : 3265.69 3371.22 3388.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7555022 -20.5583 ... ... ... ... 136 2.0000 -0.3994284 -10.8690 137 2.0000 -0.3992928 -10.8653 138 2.0000 -0.3970294 -10.8037 139 2.0000 -0.3944413 -10.7333 140 2.0000 -0.3908363 -10.6352 141 2.0000 -0.3886533 -10.5758 142 2.0000 -0.3806303 -10.3575 143 2.0000 -0.3729842 -10.1494 144 2.0000 -0.3609588 -9.8222 145 2.0000 -0.3585983 -9.7580 146 2.0000 -0.3567091 -9.7065 147 2.0000 -0.3478665 -9.4659 148 0.6399 -0.3066638 -8.3447 (HOMO) 149 0.3599 -0.3055707 -8.3150 (LUMO) 150 0.0002 -0.2980715 -8.1109 151 -0.2618158 -7.1244 152 -0.2536040 -6.9009 153 -0.2445696 -6.6551 154 -0.2414998 -6.5715 155 -0.2396429 -6.5210 156 -0.2354411 -6.4067 157 -0.2348217 -6.3898 158 -0.2287890 -6.2257 159 -0.1895883 -5.1590 ... ... ... 275 1.7301560 47.0799 ------------------------------------------------------------- HL-Gap 0.0010931 Eh 0.0297 eV Fermi-level -0.3167563 Eh -8.6194 eV # Z covCN q C6AA α(0) 1 7 N 2.682 -0.259 26.713 7.676 2 42 Mo 6.009 0.640 355.323 38.770 3 7 N 2.676 -0.259 26.724 7.678 4 6 C 3.883 -0.012 20.743 6.475 5 6 C 3.861 -0.034 21.147 6.540 6 7 N 3.539 -0.123 23.669 7.226 7 6 C 3.828 -0.031 21.100 6.536 8 6 C 3.820 -0.008 20.707 6.476 9 6 C 3.794 -0.038 21.253 6.565 10 6 C 3.858 -0.013 20.765 6.481 11 7 N 2.681 -0.257 26.680 7.671 12 1 H 0.923 0.071 2.077 2.254 13 1 H 0.923 0.075 2.036 2.232 14 1 H 0.924 0.099 1.791 2.093 15 1 H 0.924 0.106 1.728 2.056 16 1 H 0.924 0.091 1.870 2.138 17 1 H 0.923 0.074 2.048 2.238 18 1 H 0.924 0.107 1.719 2.050 19 1 H 0.924 0.106 1.735 2.060 20 1 H 0.924 0.079 1.985 2.203 21 1 H 0.923 0.080 1.983 2.202 22 1 H 0.924 0.100 1.789 2.092 23 1 H 0.924 0.107 1.720 2.051 24 6 C 3.970 -0.003 20.561 6.443 25 6 C 3.692 0.071 19.558 6.328 26 8 O 1.705 -0.278 18.614 5.825 27 6 C 2.723 0.332 21.353 7.565 28 8 O 0.856 -0.523 24.305 6.610 29 6 C 2.960 0.102 25.741 8.322 30 7 N 1.840 -0.336 29.582 8.060 31 6 C 2.897 0.176 24.216 8.068 32 7 N 1.837 -0.331 29.431 8.040 33 6 C 2.989 0.120 25.352 8.259 34 6 C 2.921 -0.057 29.412 8.894 35 6 C 2.916 -0.035 28.860 8.809 36 6 C 2.917 -0.039 28.981 8.828 37 6 C 2.915 -0.061 29.506 8.907 38 6 C 2.974 -0.002 28.071 8.691 39 6 C 3.895 -0.000 20.532 6.441 40 6 C 3.678 0.066 19.682 6.355 41 8 O 1.700 -0.332 19.562 5.971 42 6 C 2.873 0.232 23.148 7.887 43 8 O 1.661 -0.277 18.618 5.825 44 6 C 2.952 0.091 25.983 8.360 45 7 N 1.853 -0.370 30.500 8.185 46 6 C 2.888 0.203 23.695 7.981 47 7 N 1.837 -0.360 30.235 8.149 48 6 C 2.988 0.113 25.508 8.285 49 6 C 2.921 -0.054 29.329 8.881 50 6 C 2.917 -0.031 28.778 8.797 51 6 C 2.917 -0.038 28.939 8.822 52 6 C 2.916 -0.051 29.271 8.872 53 6 C 2.974 -0.028 28.689 8.786 54 6 C 3.807 0.015 20.327 6.418 55 6 C 3.696 0.067 19.622 6.336 56 8 O 1.705 -0.263 18.358 5.785 57 6 C 2.724 0.333 21.335 7.562 58 8 O 0.856 -0.495 23.681 6.524 59 6 C 2.961 0.082 26.178 8.392 60 7 N 1.840 -0.291 28.396 7.897 61 6 C 2.901 0.167 24.406 8.100 62 7 N 1.837 -0.293 28.441 7.903 63 6 C 2.992 0.114 25.482 8.281 64 6 C 2.920 -0.053 29.320 8.880 65 6 C 2.915 -0.030 28.739 8.791 66 6 C 2.916 -0.033 28.817 8.803 67 6 C 2.914 -0.050 29.244 8.868 68 6 C 2.974 -0.004 28.118 8.698 69 1 H 0.923 0.070 2.082 2.256 70 1 H 0.924 0.106 1.733 2.059 71 1 H 0.923 0.065 2.142 2.289 72 1 H 0.924 0.073 2.052 2.240 73 1 H 0.925 0.013 2.839 2.635 74 1 H 0.926 0.046 2.374 2.409 75 1 H 0.926 0.046 2.372 2.408 76 1 H 0.926 0.042 2.418 2.431 77 1 H 0.926 0.035 2.511 2.478 78 1 H 0.923 0.061 2.182 2.310 79 1 H 0.924 0.082 1.962 2.191 80 1 H 0.924 0.048 2.340 2.392 81 1 H 0.924 0.084 1.937 2.176 82 1 H 0.926 0.024 2.680 2.560 83 1 H 0.926 0.039 2.460 2.453 84 1 H 0.926 0.046 2.366 2.406 85 1 H 0.926 0.049 2.333 2.389 86 1 H 0.926 0.051 2.306 2.375 87 1 H 0.924 0.054 2.268 2.355 88 1 H 0.923 0.062 2.178 2.308 89 1 H 0.924 0.062 2.180 2.309 90 1 H 0.924 0.084 1.940 2.178 91 1 H 0.925 0.030 2.585 2.514 92 1 H 0.926 0.052 2.292 2.368 93 1 H 0.926 0.050 2.319 2.381 94 1 H 0.926 0.043 2.404 2.424 95 1 H 0.926 0.040 2.455 2.450 96 7 N 3.253 -0.367 29.438 8.058 97 1 H 0.860 0.206 1.074 1.624 98 1 H 0.860 0.197 1.121 1.658 99 1 H 0.860 0.239 0.929 1.510 Mol. C6AA /au·bohr⁶ : 127986.582357 Mol. C8AA /au·bohr⁸ : 3405441.484855 Mol. α(0) /au : 562.840875 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 3.356 -- 2 Mo 1.083 24 C 1.019 8 C 1.000 2 42 Mo 6.769 -- 11 N 1.092 1 N 1.083 3 N 1.078 43 O 1.010 6 N 0.490 96 N 0.383 42 C 0.303 3 7 N 3.363 -- 2 Mo 1.078 54 C 1.015 4 C 0.993 4 6 C 3.977 -- 3 N 0.993 5 C 0.992 20 H 0.955 21 H 0.937 5 6 C 3.954 -- 4 C 0.992 23 H 0.958 6 N 0.953 22 H 0.942 6 7 N 3.501 -- 7 C 0.962 9 C 0.956 5 C 0.953 2 Mo 0.490 7 6 C 3.956 -- 8 C 0.985 6 N 0.962 15 H 0.960 14 H 0.948 8 6 C 3.977 -- 1 N 1.000 7 C 0.985 12 H 0.950 13 H 0.948 9 6 C 3.948 -- 10 C 0.974 19 H 0.960 6 N 0.956 18 H 0.953 10 6 C 3.977 -- 11 N 1.003 9 C 0.974 16 H 0.957 17 H 0.939 11 7 N 3.337 -- 2 Mo 1.092 10 C 1.003 39 C 1.000 12 1 H 0.994 -- 8 C 0.950 13 1 H 0.993 -- 8 C 0.948 14 1 H 0.990 -- 7 C 0.948 15 1 H 0.988 -- 7 C 0.960 16 1 H 0.991 -- 10 C 0.957 17 1 H 0.993 -- 10 C 0.939 18 1 H 0.988 -- 9 C 0.953 19 1 H 0.988 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.955 21 1 H 0.992 -- 4 C 0.937 22 1 H 0.989 -- 5 C 0.942 23 1 H 0.988 -- 5 C 0.958 24 6 C 3.976 -- 1 N 1.019 25 C 0.960 69 H 0.950 70 H 0.903 25 6 C 3.916 -- 72 H 0.969 24 C 0.960 71 H 0.953 26 O 0.946 26 8 O 2.262 -- 27 C 1.110 25 C 0.946 28 O 0.137 27 6 C 3.814 -- 28 O 1.521 26 O 1.110 29 C 1.080 28 8 O 1.867 -- 27 C 1.521 26 O 0.137 29 6 C 3.839 -- 30 N 1.336 38 C 1.208 27 C 1.080 30 7 N 2.942 -- 31 C 1.399 29 C 1.336 31 6 C 3.955 -- 32 N 1.466 30 N 1.399 73 H 0.953 32 7 N 2.916 -- 31 C 1.466 33 C 1.255 33 6 C 3.960 -- 34 C 1.293 32 N 1.255 38 C 1.234 34 6 C 3.946 -- 35 C 1.512 33 C 1.293 74 H 0.968 37 C 0.102 35 6 C 3.963 -- 34 C 1.512 36 C 1.356 75 H 0.969 36 6 C 3.960 -- 37 C 1.500 35 C 1.356 76 H 0.970 37 6 C 3.948 -- 36 C 1.500 38 C 1.316 77 H 0.962 34 C 0.102 38 6 C 3.975 -- 37 C 1.316 33 C 1.234 29 C 1.208 39 6 C 3.982 -- 11 N 1.000 40 C 0.971 79 H 0.954 78 H 0.929 40 6 C 3.925 -- 39 C 0.971 80 H 0.968 81 H 0.966 41 O 0.934 41 8 O 2.126 -- 42 C 0.958 40 C 0.934 42 6 C 3.879 -- 43 O 1.248 44 C 1.221 41 O 0.958 2 Mo 0.303 43 8 O 2.494 -- 42 C 1.248 2 Mo 1.010 44 6 C 3.959 -- 45 N 1.300 42 C 1.221 53 C 1.168 45 7 N 3.021 -- 46 C 1.386 44 C 1.300 46 6 C 3.959 -- 47 N 1.483 45 N 1.386 82 H 0.949 47 7 N 2.946 -- 46 C 1.483 48 C 1.239 48 6 C 3.964 -- 49 C 1.292 53 C 1.256 47 N 1.239 49 6 C 3.973 -- 50 C 1.524 48 C 1.292 83 H 0.969 52 C 0.110 50 6 C 3.977 -- 49 C 1.524 51 C 1.352 84 H 0.969 51 6 C 3.970 -- 52 C 1.510 50 C 1.352 85 H 0.970 52 6 C 3.974 -- 51 C 1.510 53 C 1.324 86 H 0.962 49 C 0.110 53 6 C 3.957 -- 52 C 1.324 48 C 1.256 44 C 1.168 54 6 C 3.983 -- 3 N 1.015 55 C 0.970 88 H 0.956 87 H 0.938 55 6 C 3.919 -- 54 C 0.970 89 H 0.964 90 H 0.958 56 O 0.945 56 8 O 2.284 -- 57 C 1.101 55 C 0.945 58 O 0.150 57 6 C 3.848 -- 58 O 1.628 56 O 1.101 59 C 1.042 58 8 O 1.899 -- 57 C 1.628 56 O 0.150 59 6 C 3.860 -- 60 N 1.378 68 C 1.226 57 C 1.042 60 7 N 2.974 -- 61 C 1.381 59 C 1.378 61 6 C 3.957 -- 62 N 1.481 60 N 1.381 91 H 0.955 62 7 N 2.954 -- 61 C 1.481 63 C 1.271 63 6 C 3.964 -- 64 C 1.282 62 N 1.271 68 C 1.229 64 6 C 3.954 -- 65 C 1.525 63 C 1.282 92 H 0.967 67 C 0.106 65 6 C 3.963 -- 64 C 1.525 66 C 1.343 93 H 0.969 66 6 C 3.966 -- 67 C 1.518 65 C 1.343 94 H 0.970 67 6 C 3.954 -- 66 C 1.518 68 C 1.300 95 H 0.963 64 C 0.106 68 6 C 3.977 -- 67 C 1.300 63 C 1.229 59 C 1.226 69 1 H 0.992 -- 24 C 0.950 70 1 H 0.988 -- 24 C 0.903 71 1 H 0.995 -- 25 C 0.953 72 1 H 0.993 -- 25 C 0.969 73 1 H 0.999 -- 31 C 0.953 74 1 H 0.997 -- 34 C 0.968 75 1 H 0.997 -- 35 C 0.969 76 1 H 0.998 -- 36 C 0.970 77 1 H 0.999 -- 37 C 0.962 78 1 H 0.995 -- 39 C 0.929 79 1 H 0.992 -- 39 C 0.954 80 1 H 0.997 -- 40 C 0.968 81 1 H 0.992 -- 40 C 0.966 82 1 H 0.998 -- 46 C 0.949 83 1 H 0.998 -- 49 C 0.969 84 1 H 0.997 -- 50 C 0.969 85 1 H 0.997 -- 51 C 0.970 86 1 H 0.997 -- 52 C 0.962 87 1 H 0.996 -- 54 C 0.938 88 1 H 0.994 -- 54 C 0.956 89 1 H 0.995 -- 55 C 0.964 90 1 H 0.992 -- 55 C 0.958 91 1 H 0.998 -- 61 C 0.955 92 1 H 0.997 -- 64 C 0.967 93 1 H 0.997 -- 65 C 0.969 94 1 H 0.998 -- 66 C 0.970 95 1 H 0.998 -- 67 C 0.963 96 7 N 3.292 -- 98 H 0.945 97 H 0.933 99 H 0.878 2 Mo 0.383 97 1 H 0.957 -- 96 N 0.933 98 1 H 0.960 -- 96 N 0.945 99 1 H 0.942 -- 96 N 0.878 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 12.957 -4.154 5.828 full: 12.259 -3.980 4.903 35.050 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -213.434 130.981 -13.948 131.589 -13.859 227.382 q+dip: -199.358 133.488 -7.371 126.857 -16.453 206.729 full: -203.484 135.715 -0.735 124.644 -19.012 204.219 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 856.7821650 center of mass at/Å : -4.4614774 2.7026995 4.2437266 moments of inertia/u·Å² : 0.7015782E+04 0.1068009E+05 0.1381586E+05 rotational constants/cm⁻¹ : 0.2402816E-02 0.1578417E-02 0.1220166E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8843622 2 42 Mo 3 7 N 1.9172488 (max) 3 7 N 4 6 C 1.4530470 4 6 C 5 6 C 1.5258963 5 6 C 6 7 N 1.4822844 6 7 N 7 6 C 1.4770361 1 7 N 8 6 C 1.4431834 7 6 C 8 6 C 1.5366651 6 7 N 9 6 C 1.4825646 9 6 C 10 6 C 1.5384293 2 42 Mo 11 7 N 1.9078558 10 6 C 11 7 N 1.4414520 8 6 C 12 1 H 1.0988012 8 6 C 13 1 H 1.1013196 7 6 C 14 1 H 1.0933724 7 6 C 15 1 H 1.0964806 10 6 C 16 1 H 1.0940105 10 6 C 17 1 H 1.0994423 9 6 C 18 1 H 1.0917116 9 6 C 19 1 H 1.0929065 4 6 C 20 1 H 1.0949818 4 6 C 21 1 H 1.1025259 5 6 C 22 1 H 1.0931198 5 6 C 23 1 H 1.0956538 1 7 N 24 6 C 1.4338535 24 6 C 25 6 C 1.5496473 25 6 C 26 8 O 1.4217428 26 8 O 27 6 C 1.3454098 27 6 C 28 8 O 1.2390363 29 6 C 30 7 N 1.3410749 30 7 N 31 6 C 1.3194922 31 6 C 32 7 N 1.3103547 32 7 N 33 6 C 1.3556543 33 6 C 34 6 C 1.4046615 34 6 C 35 6 C 1.3724154 35 6 C 36 6 C 1.3959456 36 6 C 37 6 C 1.3754615 29 6 C 38 6 C 1.4288241 33 6 C 38 6 C 1.4238546 37 6 C 38 6 C 1.4024324 11 7 N 39 6 C 1.4485937 39 6 C 40 6 C 1.5463414 40 6 C 41 8 O 1.4323899 41 8 O 42 6 C 1.3924483 2 42 Mo 43 8 O 1.7553138 42 6 C 43 8 O 1.2688492 42 6 C 44 6 C 1.4131541 44 6 C 45 7 N 1.3525680 45 7 N 46 6 C 1.3221280 46 6 C 47 7 N 1.3063659 47 7 N 48 6 C 1.3594291 48 6 C 49 6 C 1.4054762 49 6 C 50 6 C 1.3709782 50 6 C 51 6 C 1.3974577 51 6 C 52 6 C 1.3737793 44 6 C 53 6 C 1.4353566 48 6 C 53 6 C 1.4190421 52 6 C 53 6 C 1.4008357 3 7 N 54 6 C 1.4426651 54 6 C 55 6 C 1.5395782 55 6 C 56 8 O 1.4224608 56 8 O 57 6 C 1.3506297 57 6 C 58 8 O 1.2231903 59 6 C 60 7 N 1.3349056 60 7 N 61 6 C 1.3237093 61 6 C 62 7 N 1.3074449 62 7 N 63 6 C 1.3521866 63 6 C 64 6 C 1.4070684 64 6 C 65 6 C 1.3712113 65 6 C 66 6 C 1.3993435 66 6 C 67 6 C 1.3732138 59 6 C 68 6 C 1.4252946 63 6 C 68 6 C 1.4259218 67 6 C 68 6 C 1.4059700 24 6 C 69 1 H 1.0990106 24 6 C 70 1 H 1.0975345 25 6 C 71 1 H 1.0990939 25 6 C 72 1 H 1.0920771 31 6 C 73 1 H 1.0845415 34 6 C 74 1 H 1.0788340 35 6 C 75 1 H 1.0798787 36 6 C 76 1 H 1.0797386 37 6 C 77 1 H 1.0783772 39 6 C 78 1 H 1.1004437 39 6 C 79 1 H 1.0968157 40 6 C 80 1 H 1.0975641 40 6 C 81 1 H 1.0938503 46 6 C 82 1 H 1.0804696 49 6 C 83 1 H 1.0790570 50 6 C 84 1 H 1.0801949 51 6 C 85 1 H 1.0798248 52 6 C 86 1 H 1.0778882 54 6 C 87 1 H 1.0970910 54 6 C 88 1 H 1.0999454 55 6 C 89 1 H 1.0958740 55 6 C 90 1 H 1.0925969 61 6 C 91 1 H 1.0840306 64 6 C 92 1 H 1.0793164 65 6 C 93 1 H 1.0799972 66 6 C 94 1 H 1.0799078 67 6 C 95 1 H 1.0789900 96 7 N 97 1 H 1.0194769 96 7 N 98 1 H 1.0179429 (min) 96 7 N 99 1 H 1.0253822 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901864 1.1025259 1.0778882 6 C 6 C 28 1.4308663 1.5496473 1.3709782 1 H 7 N 3 1.0209340 1.0253822 1.0179429 6 C 7 N 21 1.3852378 1.4825646 1.3063659 6 C 8 O 9 1.3440175 1.4323899 1.2231903 7 N 42 Mo 3 1.9031556 1.9172488 1.8843622 8 O 42 Mo 1 1.7553138 1.7553138 1.7553138 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 14.66 17.78 26.80 29.71 34.81 43.66 eigval : 44.98 49.19 51.35 54.95 60.01 65.21 eigval : 67.17 74.36 81.77 85.35 92.72 98.62 eigval : 106.69 110.16 118.65 121.48 127.11 136.90 eigval : 143.32 156.63 162.95 168.33 170.47 174.29 eigval : 186.45 189.11 196.30 207.89 208.66 211.17 eigval : 215.40 228.03 235.07 245.73 252.38 256.70 eigval : 260.73 265.19 270.28 286.98 290.93 306.32 eigval : 311.05 320.52 338.38 344.25 355.40 360.78 eigval : 367.22 369.98 372.53 381.63 387.79 394.42 eigval : 416.07 422.81 426.34 433.27 436.43 437.68 eigval : 443.69 448.75 461.38 473.69 474.19 484.34 eigval : 489.12 494.01 497.59 505.85 513.17 513.87 eigval : 516.58 526.50 537.61 547.08 550.58 556.85 eigval : 560.42 565.89 575.12 583.82 586.74 595.01 eigval : 601.09 604.18 622.14 623.55 640.63 643.80 eigval : 648.25 667.57 685.10 737.81 738.64 741.96 eigval : 748.84 763.51 764.82 768.56 770.43 772.51 eigval : 790.68 804.19 805.40 806.56 824.39 828.40 eigval : 850.92 856.29 863.00 867.97 873.17 874.22 eigval : 882.94 889.83 892.26 894.11 897.27 900.10 eigval : 901.28 905.60 907.95 916.21 916.84 921.93 eigval : 925.70 930.77 948.28 953.20 969.00 974.40 eigval : 978.83 981.51 992.28 1010.61 1015.41 1026.20 eigval : 1037.43 1039.55 1042.40 1048.31 1056.91 1057.64 eigval : 1068.59 1074.49 1075.48 1078.65 1083.08 1086.97 eigval : 1102.35 1110.34 1110.89 1114.91 1121.75 1125.97 eigval : 1142.05 1146.14 1147.92 1150.04 1156.44 1173.30 eigval : 1174.92 1175.44 1177.90 1180.61 1195.29 1199.20 eigval : 1202.74 1208.94 1217.44 1218.18 1220.13 1221.54 eigval : 1223.73 1225.21 1227.96 1233.21 1235.13 1235.54 eigval : 1240.65 1246.33 1249.88 1257.28 1259.17 1267.37 eigval : 1268.34 1288.24 1293.06 1295.72 1298.62 1303.16 eigval : 1308.24 1309.48 1313.52 1316.09 1318.26 1322.60 eigval : 1323.51 1325.60 1326.97 1328.51 1330.84 1337.45 eigval : 1340.46 1345.54 1350.71 1355.23 1374.84 1377.26 eigval : 1378.15 1405.02 1410.47 1417.51 1419.51 1425.30 eigval : 1427.08 1428.90 1439.21 1440.47 1443.06 1450.99 eigval : 1451.72 1453.06 1456.77 1462.28 1463.89 1467.75 eigval : 1472.46 1489.79 1496.43 1500.77 1507.35 1514.55 eigval : 1529.68 1538.36 1541.68 1548.63 1583.31 1585.96 eigval : 1590.72 1596.42 1645.84 2833.98 2845.06 2864.01 eigval : 2866.87 2870.74 2881.09 2887.22 2888.97 2896.81 eigval : 2909.78 2917.45 2922.17 2925.51 2928.11 2930.95 eigval : 2934.80 2944.67 2956.09 2959.17 2964.06 2965.84 eigval : 2967.66 2972.92 2982.73 3024.77 3029.23 3074.98 eigval : 3076.79 3077.13 3077.66 3085.22 3086.80 3086.96 eigval : 3099.05 3099.18 3102.30 3107.24 3110.96 3115.36 eigval : 3265.69 3371.22 3388.68 reduced masses (amu) 1: 21.30 2: 25.85 3: 20.32 4: 18.37 5: 13.05 6: 12.70 7: 12.98 8: 12.86 9: 12.15 10: 13.46 11: 12.38 12: 13.32 13: 15.56 14: 12.19 15: 13.77 16: 13.28 17: 12.59 18: 12.14 19: 11.29 20: 19.16 21: 15.30 22: 12.60 23: 14.74 24: 14.63 25: 12.27 26: 14.78 27: 12.79 28: 14.65 29: 17.28 30: 13.54 31: 12.42 32: 13.34 33: 10.54 34: 12.02 35: 12.03 36: 12.78 37: 12.13 38: 13.10 39: 12.24 40: 11.64 41: 12.93 42: 13.96 43: 12.96 44: 10.68 45: 15.50 46: 14.11 47: 12.55 48: 11.94 49: 7.52 50: 16.50 51: 21.95 52: 21.07 53: 18.57 54: 21.82 55: 19.12 56: 13.98 57: 16.49 58: 14.47 59: 10.16 60: 11.95 61: 11.84 62: 12.57 63: 13.62 64: 11.54 65: 12.97 66: 18.32 67: 12.53 68: 13.66 69: 11.07 70: 10.20 71: 11.25 72: 13.96 73: 11.14 74: 15.40 75: 12.75 76: 11.74 77: 12.24 78: 11.04 79: 11.25 80: 12.16 81: 13.41 82: 4.51 83: 11.88 84: 12.12 85: 11.39 86: 11.83 87: 11.26 88: 6.61 89: 12.40 90: 12.64 91: 10.90 92: 13.29 93: 11.66 94: 13.40 95: 15.41 96: 11.92 97: 12.85 98: 16.30 99: 10.84 100: 11.01 101: 12.31 102: 12.07 103: 13.21 104: 11.62 105: 11.37 106: 12.93 107: 12.48 108: 12.03 109: 11.98 110: 7.86 111: 8.82 112: 11.57 113: 4.47 114: 3.97 115: 5.91 116: 11.39 117: 11.40 118: 11.40 119: 6.27 120: 7.93 121: 8.39 122: 7.56 123: 3.71 124: 6.98 125: 3.76 126: 3.74 127: 10.60 128: 10.20 129: 7.29 130: 4.42 131: 8.25 132: 4.46 133: 10.47 134: 3.83 135: 4.03 136: 3.27 137: 3.65 138: 3.20 139: 3.27 140: 9.25 141: 8.99 142: 9.31 143: 8.60 144: 10.74 145: 10.90 146: 10.35 147: 9.36 148: 8.44 149: 8.50 150: 9.18 151: 9.26 152: 10.23 153: 9.24 154: 9.61 155: 11.46 156: 7.37 157: 9.26 158: 6.36 159: 6.52 160: 6.42 161: 7.81 162: 11.05 163: 8.61 164: 9.35 165: 9.78 166: 9.03 167: 7.72 168: 9.32 169: 8.08 170: 5.31 171: 5.13 172: 5.46 173: 7.91 174: 8.79 175: 5.42 176: 2.88 177: 2.81 178: 2.88 179: 5.20 180: 5.62 181: 4.27 182: 8.15 183: 8.42 184: 4.75 185: 5.47 186: 8.46 187: 6.23 188: 4.96 189: 6.35 190: 4.58 191: 4.87 192: 5.85 193: 5.70 194: 4.16 195: 5.62 196: 5.74 197: 3.94 198: 7.80 199: 3.04 200: 3.69 201: 3.94 202: 8.09 203: 10.53 204: 10.19 205: 6.77 206: 5.10 207: 4.51 208: 4.17 209: 4.62 210: 3.62 211: 3.57 212: 4.56 213: 3.97 214: 8.22 215: 4.10 216: 9.56 217: 4.71 218: 10.52 219: 11.00 220: 12.03 221: 10.22 222: 10.42 223: 10.31 224: 2.62 225: 10.78 226: 4.11 227: 6.03 228: 8.83 229: 10.20 230: 4.04 231: 2.04 232: 2.04 233: 2.01 234: 2.10 235: 10.92 236: 2.01 237: 1.92 238: 11.36 239: 1.97 240: 11.71 241: 1.90 242: 1.86 243: 11.13 244: 11.20 245: 1.78 246: 11.39 247: 11.50 248: 11.57 249: 2.22 250: 11.47 251: 11.51 252: 11.45 253: 12.94 254: 11.52 255: 13.25 256: 1.77 257: 1.92 258: 1.74 259: 1.77 260: 1.72 261: 1.72 262: 1.70 263: 1.60 264: 1.74 265: 1.67 266: 1.72 267: 1.65 268: 1.75 269: 1.68 270: 1.72 271: 1.71 272: 1.69 273: 1.73 274: 1.76 275: 1.73 276: 1.77 277: 1.75 278: 1.74 279: 1.76 280: 1.76 281: 1.77 282: 1.77 283: 1.77 284: 1.76 285: 1.77 286: 1.84 287: 1.84 288: 1.83 289: 1.87 290: 1.87 291: 1.86 292: 1.85 293: 1.84 294: 1.84 295: 1.83 296: 1.56 297: 1.94 IR intensities (km·mol⁻¹) 1: 2.51 2: 4.99 3: 0.73 4: 1.73 5: 3.31 6: 0.64 7: 13.28 8: 47.75 9: 0.24 10: 22.65 11: 4.30 12: 40.78 13: 1.89 14: 9.11 15: 0.46 16: 0.85 17: 3.97 18: 8.43 19: 16.30 20: 2.90 21: 0.87 22: 1.57 23: 9.68 24: 4.86 25: 2.74 26: 25.13 27: 2.82 28: 3.66 29: 1.00 30: 11.02 31: 20.99 32: 44.40 33: 16.71 34: 31.26 35: 2.82 36: 2.83 37: 31.06 38: 2.39 39: 0.79 40: 13.28 41: 5.57 42: 9.21 43: 11.65 44: 3.25 45: 12.71 46: 4.46 47: 19.46 48: 6.59 49: 5.39 50: 1.51 51: 4.36 52: 9.42 53: 3.38 54: 3.68 55: 5.70 56: 5.41 57: 5.84 58: 32.50 59: 25.02 60: 16.27 61: 3.01 62: 5.45 63: 6.66 64: 4.96 65: 8.76 66: 17.82 67: 19.36 68: 8.59 69: 5.13 70: 0.68 71: 20.75 72: 25.97 73: 2.65 74: 34.73 75: 26.08 76: 5.10 77: 3.09 78: 16.80 79: 6.28 80: 9.39 81: 83.71 82: 62.52 83: 35.22 84: 6.43 85: 20.63 86: 13.10 87: 60.74 88: 35.22 89: 28.78 90: 80.56 91: 19.93 92: 43.00 93: 25.61 94: 50.65 95: 25.82 96: 88.82 97: 32.70 98: 89.36 99: 5.89 100: 1.28 101:112.30 102: 36.91 103: 68.34 104: 14.42 105: 0.17 106: 12.00 107: 17.92 108: 9.63 109: 4.52 110:269.55 111: 79.21 112: 14.10 113: 17.74 114: 17.31 115: 87.82 116: 14.92 117: 12.91 118: 9.36 119: 29.91 120: 62.28 121: 6.61 122: 62.71 123:206.52 124: 14.16 125: 14.07 126: 10.03 127: 5.26 128:288.50 129:272.18 130:126.48 131: 40.99 132: 15.71 133:122.16 134: 0.67 135: 31.99 136: 17.37 137: 0.10 138: 8.78 139: 5.87 140: 54.04 141: 16.04 142: 9.73 143: 15.90 144:293.00 145: 15.74 146:100.18 147: 4.43 148:112.70 149: 8.01 150: 41.23 151:216.66 152:112.23 153: 41.82 154:230.63 155:218.70 156: 29.61 157: 69.64 158: 27.14 159: 4.58 160: 84.21 161: 58.75 162:****** 163: 12.84 164:117.24 165:175.75 166: 84.99 167: 16.17 168: 97.29 169:127.03 170: 19.95 171: 26.71 172: 44.71 173:197.74 174: 22.81 175: 63.09 176: 0.24 177:343.38 178: 14.90 179: 5.24 180:363.65 181: 54.29 182:540.81 183: 49.80 184: 24.80 185: 67.18 186: 10.19 187:223.23 188: 88.27 189:106.73 190: 58.43 191: 10.28 192: 14.08 193: 33.19 194: 66.24 195: 38.96 196: 53.87 197: 35.97 198:137.80 199:304.07 200: 37.94 201: 13.53 202:133.12 203:156.73 204: 17.84 205:****** 206:348.91 207:129.22 208: 37.14 209: 4.30 210: 61.76 211: 17.26 212:117.93 213: 81.46 214:215.43 215: 8.40 216: 22.07 217: 1.68 218:115.56 219: 55.23 220:688.38 221: 22.96 222: 47.37 223: 24.03 224:535.31 225:725.90 226:122.50 227: 66.73 228: 70.95 229:367.89 230: 15.27 231: 24.11 232: 48.51 233: 2.76 234: 1.11 235:291.77 236: 3.92 237: 12.50 238:274.80 239: 11.89 240:459.22 241: 5.87 242: 4.95 243:345.87 244:307.08 245: 39.05 246:324.67 247:773.03 248:340.61 249:169.47 250:365.01 251: 92.69 252: 64.63 253:589.83 254: 15.45 255:****** 256: 31.68 257: 33.96 258: 9.99 259: 19.89 260: 95.01 261: 20.92 262: 95.43 263: 83.82 264: 53.76 265: 61.16 266: 97.70 267: 37.07 268: 37.03 269: 10.09 270: 11.82 271:124.27 272: 38.04 273: 23.26 274: 45.21 275: 5.62 276: 43.81 277: 38.27 278: 50.57 279: 3.39 280:140.72 281:138.51 282: 23.03 283: 15.38 284: 14.02 285: 6.38 286: 85.00 287: 47.39 288: 69.53 289: 50.07 290: 80.68 291:127.85 292: 29.20 293: 7.25 294: 14.29 295: 89.28 296:261.57 297: 30.01 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 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writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 291 : : # 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 14.66 -2.16198 ( 0.73%) -1.42001 ( 99.27%) -1.42545 2 17.78 -2.04748 ( 1.58%) -1.36274 ( 98.42%) -1.37353 3 26.80 -1.80481 ( 7.62%) -1.24130 ( 92.38%) -1.28425 4 29.71 -1.74382 ( 11.08%) -1.21076 ( 88.92%) -1.26983 5 34.81 -1.65018 ( 19.02%) -1.16384 ( 80.98%) -1.25633 6 43.66 -1.51627 ( 36.77%) -1.09669 ( 63.23%) -1.25096 7 44.98 -1.49876 ( 39.57%) -1.08790 ( 60.43%) -1.25047 8 49.19 -1.44596 ( 48.36%) -1.06139 ( 51.64%) -1.24738 9 51.35 -1.42055 ( 52.67%) -1.04862 ( 47.33%) -1.24452 10 54.95 -1.38063 ( 59.34%) -1.02856 ( 40.66%) -1.23746 11 60.01 -1.32876 ( 67.49%) -1.00246 ( 32.51%) -1.22267 12 65.21 -1.27997 ( 74.31%) -0.97788 ( 25.69%) -1.20237 13 67.17 -1.26257 ( 76.51%) -0.96910 ( 23.49%) -1.19363 14 74.36 -1.20290 ( 83.03%) -0.93898 ( 16.97%) -1.15810 15 81.77 -1.14723 ( 87.74%) -0.91081 ( 12.26%) -1.11823 16 85.35 -1.12223 ( 89.46%) -0.89814 ( 10.54%) -1.09862 17 92.72 -1.07388 ( 92.20%) -0.87359 ( 7.80%) -1.05826 18 98.62 -1.03800 ( 93.80%) -0.85533 ( 6.20%) -1.02667 19 106.69 -0.99230 ( 95.40%) -0.83201 ( 4.60%) -0.98493 20 110.16 -0.97378 ( 95.93%) -0.82254 ( 4.07%) -0.96762 21 118.65 -0.93091 ( 96.94%) -0.80055 ( 3.06%) -0.92692 22 121.48 -0.91730 ( 97.21%) -0.79356 ( 2.79%) -0.91385 23 127.11 -0.89125 ( 97.66%) -0.78014 ( 2.34%) -0.88865 24 136.90 -0.84875 ( 98.25%) -0.75816 ( 1.75%) -0.84716 25 143.32 -0.82260 ( 98.54%) -0.74458 ( 1.46%) -0.82146 26 156.63 -0.77222 ( 98.97%) -0.71827 ( 1.03%) -0.77167 27 162.95 -0.74992 ( 99.12%) -0.70656 ( 0.88%) -0.74954 28 168.33 -0.73166 ( 99.23%) -0.69693 ( 0.77%) -0.73140 29 170.47 -0.72459 ( 99.27%) -0.69320 ( 0.73%) -0.72436 30 174.29 -0.71219 ( 99.33%) -0.68663 ( 0.67%) -0.71202 31 186.45 -0.67468 ( 99.49%) -0.66666 ( 0.51%) -0.67463 32 189.11 -0.66681 ( 99.51%) -0.66245 ( 0.49%) -0.66679 33 196.30 -0.64624 ( 99.58%) -0.65140 ( 0.42%) -0.64626 34 207.89 -0.61481 ( 99.67%) -0.63440 ( 0.33%) -0.61488 35 208.66 -0.61281 ( 99.67%) -0.63331 ( 0.33%) -0.61288 36 211.17 -0.60629 ( 99.69%) -0.62976 ( 0.31%) -0.60636 37 215.40 -0.59552 ( 99.71%) -0.62389 ( 0.29%) -0.59560 38 228.03 -0.56481 ( 99.77%) -0.60701 ( 0.23%) -0.56490 39 235.07 -0.54857 ( 99.80%) -0.59801 ( 0.20%) -0.54867 40 245.73 -0.52505 ( 99.83%) -0.58487 ( 0.17%) -0.52515 41 252.38 -0.51099 ( 99.85%) -0.57696 ( 0.15%) -0.51109 42 256.70 -0.50211 ( 99.86%) -0.57192 ( 0.14%) -0.50221 43 260.73 -0.49399 ( 99.86%) -0.56731 ( 0.14%) -0.49409 44 265.19 -0.48520 ( 99.87%) -0.56229 ( 0.13%) -0.48530 45 270.28 -0.47538 ( 99.88%) -0.55666 ( 0.12%) -0.47548 46 286.98 -0.44474 ( 99.91%) -0.53889 ( 0.09%) -0.44483 47 290.93 -0.43785 ( 99.91%) -0.53485 ( 0.09%) -0.43794 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.956E+22 30295.612 188.195 187.995 ROT 0.777E+08 888.752 2.981 39.087 INT 0.743E+30 31184.364 191.176 227.081 TR 0.243E+29 1481.254 4.968 46.100 TOT 32665.6180 196.1445 273.1812 1142.9901 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.520560E-01 0.813373E+00 0.129797E+00 0.683576E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -163.150714433392 Eh :: ::.................................................:: :: total energy -163.834290215508 Eh :: :: zero point energy 0.761317006055 Eh :: :: G(RRHO) w/o ZPVE -0.077741223938 Eh :: :: G(RRHO) contrib. 0.683575782117 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -163.834290215508 Eh | | TOTAL ENTHALPY -163.020917233638 Eh | | TOTAL FREE ENERGY -163.150714433392 Eh | | GRADIENT NORM 0.000673463058 Eh/α | | HOMO-LUMO GAP 0.029744869890 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:03.879 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 45.016 sec * cpu-time: 0 d, 0 h, 5 min, 53.431 sec * ratio c/w: 7.851 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.091 sec * cpu-time: 0 d, 0 h, 0 min, 0.723 sec * ratio c/w: 7.984 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.150 sec * cpu-time: 0 d, 0 h, 1 min, 45.144 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.624 sec * cpu-time: 0 d, 0 h, 4 min, 6.464 sec * ratio c/w: 7.794 speedup