----------------------------------------------------------- | ===================== | | 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 09:47:29.184 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111111111111111111 # atoms in fragment 1/2: 101 1 fragment masses (1/2) : 813.82 1.01 CMA distance (Bohr) : 9.679 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 270 : : # atomic orbitals 269 : : # shells 157 : : # electrons 283 : : 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 -156.5278688 -0.156528E+03 0.133E-04 0.02 0.0 T 2 -156.5278684 0.397282E-06 0.222E-03 0.02 4.5 T 3 -156.5278688 -0.382012E-06 0.402E-04 0.02 24.6 T 4 -156.5278688 -0.147182E-07 0.123E-04 0.02 80.4 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7453387 -20.2817 ... ... ... ... 136 2.0000 -0.3729213 -10.1477 137 2.0000 -0.3703440 -10.0776 138 2.0000 -0.3675224 -10.0008 139 2.0000 -0.3653339 -9.9412 140 2.0000 -0.3542616 -9.6399 141 1.8962 -0.3004340 -8.1752 142 0.4930 -0.2955216 -8.0416 (HOMO) 143 0.2529 -0.2946087 -8.0167 (LUMO) 144 0.2176 -0.2944301 -8.0119 145 0.1403 -0.2939380 -7.9985 146 -0.2570998 -6.9960 147 -0.2538547 -6.9077 ... ... ... 269 1.9273666 52.4463 ------------------------------------------------------------- HL-Gap 0.0009129 Eh 0.0248 eV Fermi-level -0.2970260 Eh -8.0825 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.003 sec ( 2.504%) Dispersion ... 0 min, 0.002 sec ( 1.917%) classical contributions ... 0 min, 0.000 sec ( 0.263%) integral evaluation ... 0 min, 0.011 sec ( 10.069%) iterations ... 0 min, 0.044 sec ( 41.484%) molecular gradient ... 0 min, 0.046 sec ( 43.006%) printout ... 0 min, 0.001 sec ( 0.730%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.572586342987 Eh :: :: total w/o Gsasa/hb -154.531577013926 Eh :: :: gradient norm 0.087726587195 Eh/a0 :: :: HOMO-LUMO gap 0.024840853332 eV :: ::.................................................:: :: SCC energy -156.527868765262 Eh :: :: -> isotropic ES 0.201588264255 Eh :: :: -> anisotropic ES 0.013328463411 Eh :: :: -> anisotropic XC 0.098969178354 Eh :: :: -> dispersion -0.154767940950 Eh :: :: -> Gsolv -0.087998711165 Eh :: :: -> Gelec -0.046989382104 Eh :: :: -> Gsasa -0.045533208932 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.944000364816 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 306 : : ANC micro-cycles 20 : : degrees of freedom 300 : :.................................................: : 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 9.9114576754688651E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010055 0.010145 0.010263 0.010335 0.010407 0.010494 0.010514 0.010641 0.010799 0.010945 0.011110 Highest eigenvalues 2.058567 2.081992 2.090863 2.113897 2.122757 2.136343 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.5278688 -0.156528E+03 0.456E-05 0.02 0.0 T 2 -156.5278687 0.203245E-07 0.540E-04 0.02 18.3 T 3 -156.5278688 -0.168008E-07 0.243E-04 0.02 40.7 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.046 sec * total energy : -154.5725863 Eh change 0.1575870E-08 Eh gradient norm : 0.0877262 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4310747 α lambda -0.2136343E-01 maximum displ.: 0.1333419 α in ANC's #23, #20, #42, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.6200237 -0.156620E+03 0.726E-01 0.01 0.0 T 2 -156.4617506 0.158273E+00 0.288E+00 0.56 1.0 T 3 -156.6208983 -0.159148E+00 0.436E-01 0.04 1.0 T 4 -156.6217354 -0.837106E-03 0.334E-01 0.05 1.0 T 5 -156.6183437 0.339168E-02 0.380E-01 0.03 1.0 T 6 -156.6179105 0.433223E-03 0.519E-01 0.03 1.0 T 7 -156.6291701 -0.112596E-01 0.190E-01 0.02 1.0 T 8 -156.6306960 -0.152595E-02 0.133E-01 0.01 1.0 T 9 -156.6313262 -0.630167E-03 0.789E-02 0.01 1.0 T 10 -156.6317453 -0.419081E-03 0.819E-02 0.01 1.0 T 11 -156.6321518 -0.406523E-03 0.560E-02 0.01 1.0 T 12 -156.6323016 -0.149754E-03 0.181E-02 0.01 1.0 T 13 -156.6323200 -0.184204E-04 0.571E-03 0.01 1.7 T 14 -156.6323190 0.992040E-06 0.682E-03 0.01 1.5 T 15 -156.6323221 -0.312075E-05 0.633E-04 0.01 15.6 T 16 -156.6323222 -0.316583E-07 0.449E-04 0.01 22.1 T 17 -156.6323221 0.102999E-07 0.522E-04 0.01 19.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.045 sec * total energy : -154.5879937 Eh change -0.1540733E-01 Eh gradient norm : 0.0397777 Eh/α predicted -0.1266937E-01 ( -17.77%) displ. norm : 0.5553806 α lambda -0.1098069E-01 maximum displ.: 0.2160409 α in ANC's #23, #20, #30, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.6903284 -0.156690E+03 0.358E-01 0.00 0.0 T 2 -156.5507963 0.139532E+00 0.162E+00 0.23 1.0 T 3 -156.6630643 -0.112268E+00 0.805E-01 0.14 1.0 T 4 -156.6807484 -0.176841E-01 0.424E-01 0.08 1.0 T 5 -156.6944729 -0.137245E-01 0.292E-01 0.02 1.0 T 6 -156.6938078 0.665029E-03 0.274E-01 0.01 1.0 T 7 -156.6956665 -0.185866E-02 0.209E-01 0.00 1.0 T 8 -156.6977481 -0.208161E-02 0.918E-02 0.01 1.0 T 9 -156.6985821 -0.834051E-03 0.445E-02 0.01 1.0 T 10 -156.6985607 0.214432E-04 0.290E-02 0.01 1.0 T 11 -156.6985890 -0.282882E-04 0.106E-02 0.01 1.0 T 12 -156.6985946 -0.556437E-05 0.970E-03 0.01 1.0 T 13 -156.6985870 0.759430E-05 0.158E-02 0.01 1.0 T 14 -156.6985903 -0.330377E-05 0.742E-03 0.01 1.3 T 15 -156.6985961 -0.582552E-05 0.798E-04 0.01 12.4 T 16 -156.6985961 -0.354535E-07 0.583E-04 0.01 17.0 T 17 -156.6985961 -0.231751E-08 0.544E-04 0.01 18.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.046 sec * total energy : -154.5957583 Eh change -0.7764651E-02 Eh gradient norm : 0.0200015 Eh/α predicted -0.7183839E-02 ( -7.48%) displ. norm : 0.6059509 α lambda -0.5943497E-02 maximum displ.: 0.2522775 α in ANC's #23, #20, #30, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.7091375 -0.156709E+03 0.276E-01 0.01 0.0 T 2 -156.6715409 0.375966E-01 0.768E-01 0.14 1.0 T 3 -156.6999171 -0.283761E-01 0.270E-01 0.04 1.0 T 4 -156.7047706 -0.485355E-02 0.204E-01 0.03 1.0 T 5 -156.7080422 -0.327151E-02 0.147E-01 0.03 1.0 T 6 -156.7099473 -0.190518E-02 0.112E-01 0.01 1.0 T 7 -156.7110362 -0.108884E-02 0.441E-02 0.01 1.0 T 8 -156.7111169 -0.806923E-04 0.378E-02 0.01 1.0 T 9 -156.7112530 -0.136129E-03 0.167E-02 0.01 1.0 T 10 -156.7112955 -0.425164E-04 0.374E-03 0.01 2.6 T 11 -156.7112935 0.203441E-05 0.485E-03 0.01 2.0 T 12 -156.7112970 -0.350600E-05 0.813E-04 0.01 12.2 T 13 -156.7112969 0.653453E-07 0.798E-04 0.01 12.4 T 14 -156.7112970 -0.758944E-07 0.416E-04 0.01 23.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.045 sec * total energy : -154.6004272 Eh change -0.4668833E-02 Eh gradient norm : 0.0188442 Eh/α predicted -0.4062978E-02 ( -12.98%) displ. norm : 0.6473271 α lambda -0.4499471E-02 maximum displ.: 0.2511649 α in ANC's #20, #23, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.7044944 -0.156704E+03 0.223E-01 0.02 0.0 T 2 -156.6780263 0.264681E-01 0.535E-01 0.07 1.0 T 3 -156.6966170 -0.185907E-01 0.241E-01 0.03 1.0 T 4 -156.7045775 -0.796050E-02 0.102E-01 0.01 1.0 T 5 -156.6999610 0.461648E-02 0.184E-01 0.04 1.0 T 6 -156.7054815 -0.552043E-02 0.793E-02 0.01 1.0 T 7 -156.7053050 0.176509E-03 0.555E-02 0.02 1.0 T 8 -156.7058250 -0.520037E-03 0.151E-02 0.01 1.0 T 9 -156.7058506 -0.255787E-04 0.477E-03 0.01 2.1 T 10 -156.7058501 0.475053E-06 0.322E-03 0.01 3.1 T 11 -156.7058513 -0.115623E-05 0.115E-03 0.01 8.6 T 12 -156.7058512 0.545097E-07 0.102E-03 0.01 9.7 T 13 -156.7058513 -0.130238E-06 0.438E-04 0.01 22.6 T 14 -156.7058513 0.115930E-07 0.361E-04 0.01 27.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.046 sec * total energy : -154.6039019 Eh change -0.3474714E-02 Eh gradient norm : 0.0146977 Eh/α predicted -0.3192460E-02 ( -8.12%) displ. norm : 0.6199262 α lambda -0.3229818E-02 maximum displ.: 0.2102588 α in ANC's #23, #20, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.6963232 -0.156696E+03 0.142E-01 0.02 0.0 T 2 -156.6788530 0.174702E-01 0.356E-01 0.02 1.0 T 3 -156.6836583 -0.480534E-02 0.269E-01 0.08 1.0 T 4 -156.6940747 -0.104164E-01 0.135E-01 0.02 1.0 T 5 -156.6935202 0.554517E-03 0.149E-01 0.01 1.0 T 6 -156.6965999 -0.307971E-02 0.578E-02 0.02 1.0 T 7 -156.6967723 -0.172444E-03 0.371E-02 0.02 1.0 T 8 -156.6969738 -0.201437E-03 0.126E-02 0.02 1.0 T 9 -156.6969979 -0.241295E-04 0.413E-03 0.01 2.4 T 10 -156.6969985 -0.553677E-06 0.305E-03 0.01 3.2 T 11 -156.6969992 -0.789083E-06 0.174E-03 0.01 5.7 T 12 -156.6969995 -0.209286E-06 0.995E-04 0.01 9.9 T 13 -156.6969996 -0.122019E-06 0.427E-04 0.01 23.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.045 sec * total energy : -154.6064597 Eh change -0.2557819E-02 Eh gradient norm : 0.0124720 Eh/α predicted -0.2235582E-02 ( -12.60%) displ. norm : 0.6366092 α lambda -0.2584103E-02 maximum displ.: 0.1939688 α in ANC's #18, #13, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.6956088 -0.156696E+03 0.107E-01 0.02 0.0 T 2 -156.6847240 0.108848E-01 0.287E-01 0.04 1.0 T 3 -156.6906413 -0.591726E-02 0.181E-01 0.03 1.0 T 4 -156.6908412 -0.199958E-03 0.169E-01 0.03 1.0 T 5 -156.6932451 -0.240389E-02 0.129E-01 0.03 1.0 T 6 -156.6958215 -0.257640E-02 0.382E-02 0.02 1.0 T 7 -156.6958605 -0.389542E-04 0.179E-02 0.01 1.0 T 8 -156.6958753 -0.148279E-04 0.632E-03 0.01 1.6 T 9 -156.6958802 -0.490094E-05 0.298E-03 0.01 3.3 T 10 -156.6958795 0.630263E-06 0.252E-03 0.01 3.9 T 11 -156.6958804 -0.804147E-06 0.891E-04 0.01 11.1 T 12 -156.6958804 -0.550370E-07 0.617E-04 0.01 16.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.046 sec * total energy : -154.6085375 Eh change -0.2077805E-02 Eh gradient norm : 0.0119206 Eh/α predicted -0.1815725E-02 ( -12.61%) displ. norm : 0.6486214 α lambda -0.2080307E-02 maximum displ.: 0.2201522 α in ANC's #6, #14, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.7000709 -0.156700E+03 0.107E-01 0.01 0.0 T 2 -156.6906519 0.941902E-02 0.265E-01 0.03 1.0 T 3 -156.6940727 -0.342075E-02 0.188E-01 0.01 1.0 T 4 -156.6975444 -0.347178E-02 0.134E-01 0.03 1.0 T 5 -156.6981007 -0.556209E-03 0.131E-01 0.00 1.0 T 6 -156.7002586 -0.215794E-02 0.475E-02 0.01 1.0 T 7 -156.7005293 -0.270727E-03 0.186E-02 0.01 1.0 T 8 -156.7005464 -0.171246E-04 0.598E-03 0.01 1.7 T 9 -156.7005509 -0.441318E-05 0.227E-03 0.01 4.4 T 10 -156.7005508 0.107052E-06 0.198E-03 0.01 5.0 T 11 -156.7005511 -0.362309E-06 0.111E-03 0.01 8.9 T 12 -156.7005511 -0.206392E-07 0.698E-04 0.01 14.2 T 13 -156.7005512 -0.311015E-07 0.302E-04 0.01 32.7 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.046 sec * total energy : -154.6102250 Eh change -0.1687512E-02 Eh gradient norm : 0.0117710 Eh/α predicted -0.1477775E-02 ( -12.43%) displ. norm : 0.6398223 α lambda -0.1726473E-02 maximum displ.: 0.2401214 α in ANC's #6, #14, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.7077522 -0.156708E+03 0.114E-01 0.02 0.0 T 2 -156.6835782 0.241740E-01 0.381E-01 0.10 1.0 T 3 -156.6955612 -0.119830E-01 0.284E-01 0.05 1.0 T 4 -156.7079243 -0.123630E-01 0.883E-02 0.01 1.0 T 5 -156.7085430 -0.618791E-03 0.742E-02 0.01 1.0 T 6 -156.7083045 0.238551E-03 0.547E-02 0.01 1.0 T 7 -156.7086699 -0.365366E-03 0.271E-02 0.02 1.0 T 8 -156.7087488 -0.789201E-04 0.849E-03 0.01 1.2 T 9 -156.7087579 -0.907109E-05 0.210E-03 0.01 4.7 T 10 -156.7087580 -0.130740E-06 0.207E-03 0.01 4.8 T 11 -156.7087578 0.170059E-06 0.174E-03 0.01 5.7 T 12 -156.7087581 -0.271314E-06 0.676E-04 0.01 14.7 T 13 -156.7087581 -0.201327E-07 0.512E-04 0.01 19.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.046 sec * total energy : -154.6116106 Eh change -0.1385577E-02 Eh gradient norm : 0.0090575 Eh/α predicted -0.1216622E-02 ( -12.19%) displ. norm : 0.6310337 α lambda -0.1405104E-02 maximum displ.: 0.2555010 α in ANC's #6, #14, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.7117866 -0.156712E+03 0.132E-01 0.02 0.0 T 2 -156.6809732 0.308134E-01 0.431E-01 0.14 1.0 T 3 -156.6967834 -0.158102E-01 0.328E-01 0.06 1.0 T 4 -156.7119132 -0.151298E-01 0.113E-01 0.01 1.0 T 5 -156.7128044 -0.891262E-03 0.633E-02 0.01 1.0 T 6 -156.7096623 0.314211E-02 0.151E-01 0.03 1.0 T 7 -156.7128549 -0.319263E-02 0.465E-02 0.01 1.0 T 8 -156.7131814 -0.326431E-03 0.117E-02 0.01 1.0 T 9 -156.7131822 -0.792862E-06 0.957E-03 0.01 1.0 T 10 -156.7131927 -0.105660E-04 0.452E-03 0.01 2.2 T 11 -156.7131953 -0.256219E-05 0.197E-03 0.01 5.0 T 12 -156.7131955 -0.249156E-06 0.870E-04 0.01 11.4 T 13 -156.7131956 -0.432587E-07 0.431E-04 0.01 23.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.048 sec * total energy : -154.6127080 Eh change -0.1097411E-02 Eh gradient norm : 0.0100188 Eh/α predicted -0.9823150E-03 ( -10.49%) displ. norm : 0.6212386 α lambda -0.1255554E-02 maximum displ.: 0.2671798 α in ANC's #6, #1, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.7172336 -0.156717E+03 0.123E-01 0.02 0.0 T 2 -156.6806603 0.365733E-01 0.466E-01 0.17 1.0 T 3 -156.7096399 -0.289796E-01 0.263E-01 0.02 1.0 T 4 -156.7178284 -0.818854E-02 0.103E-01 0.02 1.0 T 5 -156.7185496 -0.721172E-03 0.637E-02 0.01 1.0 T 6 -156.7183423 0.207268E-03 0.740E-02 0.01 1.0 T 7 -156.7188883 -0.545927E-03 0.271E-02 0.01 1.0 T 8 -156.7189653 -0.770709E-04 0.137E-02 0.01 1.0 T 9 -156.7189818 -0.164513E-04 0.781E-03 0.01 1.3 T 10 -156.7189897 -0.787353E-05 0.216E-03 0.01 4.6 T 11 -156.7189897 -0.120388E-07 0.143E-03 0.01 6.9 T 12 -156.7189897 -0.602782E-07 0.785E-04 0.01 12.6 T 13 -156.7189898 -0.647644E-07 0.341E-04 0.01 29.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.046 sec * total energy : -154.6135964 Eh change -0.8883656E-03 Eh gradient norm : 0.0093635 Eh/α predicted -0.8700609E-03 ( -2.06%) displ. norm : 0.6125922 α lambda -0.1041560E-02 maximum displ.: 0.2676143 α in ANC's #6, #1, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.7122435 -0.156712E+03 0.114E-01 0.02 0.0 T 2 -156.6812030 0.310405E-01 0.416E-01 0.14 1.0 T 3 -156.7034980 -0.222950E-01 0.261E-01 0.04 1.0 T 4 -156.7128280 -0.933007E-02 0.883E-02 0.01 1.0 T 5 -156.7130717 -0.243678E-03 0.704E-02 0.01 1.0 T 6 -156.7121304 0.941333E-03 0.102E-01 0.02 1.0 T 7 -156.7134217 -0.129126E-02 0.412E-02 0.01 1.0 T 8 -156.7135520 -0.130390E-03 0.947E-03 0.01 1.0 T 9 -156.7135523 -0.257018E-06 0.709E-03 0.01 1.4 T 10 -156.7135551 -0.282896E-05 0.442E-03 0.01 2.2 T 11 -156.7135577 -0.261886E-05 0.129E-03 0.01 7.7 T 12 -156.7135573 0.489597E-06 0.207E-03 0.01 4.8 T 13 -156.7135578 -0.578323E-06 0.496E-04 0.01 20.0 T 14 -156.7135579 -0.186370E-07 0.345E-04 0.01 28.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.047 sec * total energy : -154.6143102 Eh change -0.7138770E-03 Eh gradient norm : 0.0098198 Eh/α predicted -0.7162138E-03 ( 0.33%) displ. norm : 0.5051388 α lambda -0.7775081E-03 maximum displ.: 0.2618332 α in ANC's #1, #6, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.7123088 -0.156712E+03 0.124E-01 0.02 0.0 T 2 -156.6874472 0.248616E-01 0.412E-01 0.11 1.0 T 3 -156.7010769 -0.136297E-01 0.265E-01 0.04 1.0 T 4 -156.7121694 -0.110924E-01 0.734E-02 0.01 1.0 T 5 -156.7111911 0.978309E-03 0.105E-01 0.00 1.0 T 6 -156.7122435 -0.105243E-02 0.845E-02 0.01 1.0 T 7 -156.7126899 -0.446377E-03 0.405E-02 0.01 1.0 T 8 -156.7129030 -0.213154E-03 0.991E-03 0.01 1.0 T 9 -156.7129142 -0.111345E-04 0.383E-03 0.01 2.6 T 10 -156.7129150 -0.864348E-06 0.252E-03 0.01 3.9 T 11 -156.7129158 -0.768344E-06 0.915E-04 0.01 10.8 T 12 -156.7129158 -0.178774E-07 0.495E-04 0.01 20.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.046 sec * total energy : -154.6149110 Eh change -0.6007320E-03 Eh gradient norm : 0.0077610 Eh/α predicted -0.4879583E-03 ( -18.77%) displ. norm : 0.5166688 α lambda -0.7278818E-03 maximum displ.: 0.2998720 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.7135657 -0.156714E+03 0.877E-02 0.01 0.0 T 2 -156.6959429 0.176228E-01 0.329E-01 0.08 1.0 T 3 -156.7096131 -0.136702E-01 0.169E-01 0.04 1.0 T 4 -156.7134439 -0.383085E-02 0.625E-02 0.01 1.0 T 5 -156.7110278 0.241617E-02 0.147E-01 0.01 1.0 T 6 -156.7137129 -0.268514E-02 0.518E-02 0.01 1.0 T 7 -156.7139212 -0.208288E-03 0.323E-02 0.01 1.0 T 8 -156.7139509 -0.296970E-04 0.567E-03 0.01 1.7 T 9 -156.7139534 -0.251128E-05 0.245E-03 0.01 4.0 T 10 -156.7139538 -0.444737E-06 0.158E-03 0.01 6.3 T 11 -156.7139538 -0.535221E-08 0.110E-03 0.01 9.0 T 12 -156.7139539 -0.465211E-07 0.517E-04 0.01 19.2 T 13 -156.7139539 0.141284E-09 0.252E-04 0.01 39.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.047 sec * total energy : -154.6155203 Eh change -0.6093708E-03 Eh gradient norm : 0.0066938 Eh/α predicted -0.4610965E-03 ( -24.33%) displ. norm : 0.5765262 α lambda -0.7663473E-03 maximum displ.: 0.3546110 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.7132495 -0.156713E+03 0.101E-01 0.01 0.0 T 2 -156.7032339 0.100156E-01 0.304E-01 0.05 1.0 T 3 -156.7054616 -0.222767E-02 0.218E-01 0.05 1.0 T 4 -156.7122297 -0.676812E-02 0.902E-02 0.01 1.0 T 5 -156.7121828 0.469346E-04 0.164E-01 0.01 1.0 T 6 -156.7124890 -0.306184E-03 0.904E-02 0.01 1.0 T 7 -156.7132556 -0.766592E-03 0.776E-02 0.01 1.0 T 8 -156.7135749 -0.319285E-03 0.292E-02 0.01 1.0 T 9 -156.7135942 -0.193530E-04 0.890E-03 0.01 1.1 T 10 -156.7135964 -0.223162E-05 0.325E-03 0.01 3.0 T 11 -156.7135959 0.536985E-06 0.603E-03 0.01 1.6 T 12 -156.7135968 -0.889593E-06 0.175E-03 0.01 5.7 T 13 -156.7135969 -0.565737E-07 0.937E-04 0.01 10.6 T 14 -156.7135969 -0.359350E-08 0.721E-04 0.01 13.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.046 sec * total energy : -154.6161794 Eh change -0.6591044E-03 Eh gradient norm : 0.0069852 Eh/α predicted -0.5105368E-03 ( -22.54%) displ. norm : 0.5808184 α lambda -0.7996169E-03 maximum displ.: 0.3803690 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.7174166 -0.156717E+03 0.104E-01 0.01 0.0 T 2 -156.7142991 0.311753E-02 0.232E-01 0.02 1.0 T 3 -156.7121743 0.212476E-02 0.173E-01 0.05 1.0 T 4 -156.7123150 -0.140670E-03 0.176E-01 0.04 1.0 T 5 -156.7171692 -0.485420E-02 0.719E-02 0.01 1.0 T 6 -156.7137557 0.341356E-02 0.156E-01 0.02 1.0 T 7 -156.7176329 -0.387726E-02 0.205E-02 0.01 1.0 T 8 -156.7176458 -0.128829E-04 0.645E-03 0.01 1.5 T 9 -156.7176463 -0.507000E-06 0.242E-03 0.01 4.1 T 10 -156.7176467 -0.383254E-06 0.259E-03 0.01 3.8 T 11 -156.7176466 0.797252E-07 0.258E-03 0.01 3.8 T 12 -156.7176468 -0.173562E-06 0.618E-04 0.01 16.0 T 13 -156.7176468 -0.129051E-07 0.325E-04 0.01 30.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.046 sec * total energy : -154.6168511 Eh change -0.6716351E-03 Eh gradient norm : 0.0081814 Eh/α predicted -0.5346871E-03 ( -20.39%) displ. norm : 0.5990581 α lambda -0.8176880E-03 maximum displ.: 0.4027021 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.7150509 -0.156715E+03 0.116E-01 0.01 0.0 T 2 -156.7003534 0.146975E-01 0.379E-01 0.07 1.0 T 3 -156.7059554 -0.560201E-02 0.242E-01 0.06 1.0 T 4 -156.7139098 -0.795438E-02 0.989E-02 0.02 1.0 T 5 -156.7131973 0.712461E-03 0.207E-01 0.01 1.0 T 6 -156.7149046 -0.170726E-02 0.893E-02 0.01 1.0 T 7 -156.7150115 -0.106953E-03 0.114E-01 0.01 1.0 T 8 -156.7155095 -0.497968E-03 0.335E-02 0.01 1.0 T 9 -156.7155311 -0.215812E-04 0.100E-02 0.01 1.0 T 10 -156.7155337 -0.259346E-05 0.310E-03 0.01 3.2 T 11 -156.7155327 0.904234E-06 0.757E-03 0.01 1.3 T 12 -156.7155340 -0.123449E-05 0.210E-03 0.01 4.7 T 13 -156.7155341 -0.112884E-06 0.795E-04 0.01 12.5 T 14 -156.7155341 0.131940E-07 0.946E-04 0.01 10.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.046 sec * total energy : -154.6175246 Eh change -0.6735705E-03 Eh gradient norm : 0.0071542 Eh/α predicted -0.5555687E-03 ( -17.52%) displ. norm : 0.6118858 α lambda -0.7997287E-03 maximum displ.: 0.4132001 α in ANC's #1, #6, #24, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.7170650 -0.156717E+03 0.115E-01 0.01 0.0 T 2 -156.6967556 0.203094E-01 0.407E-01 0.09 1.0 T 3 -156.7091194 -0.123638E-01 0.232E-01 0.06 1.0 T 4 -156.7165002 -0.738083E-02 0.843E-02 0.01 1.0 T 5 -156.7164382 0.620199E-04 0.130E-01 0.01 1.0 T 6 -156.7163690 0.692350E-04 0.968E-02 0.01 1.0 T 7 -156.7172672 -0.898203E-03 0.955E-02 0.00 1.0 T 8 -156.7175764 -0.309278E-03 0.146E-02 0.01 1.0 T 9 -156.7175810 -0.454356E-05 0.376E-03 0.01 2.6 T 10 -156.7175811 -0.145598E-06 0.197E-03 0.01 5.0 T 11 -156.7175808 0.306810E-06 0.402E-03 0.01 2.5 T 12 -156.7175812 -0.344583E-06 0.107E-03 0.01 9.3 T 13 -156.7175812 -0.335671E-07 0.553E-04 0.01 17.9 T 14 -156.7175812 0.767338E-08 0.628E-04 0.01 15.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.046 sec * total energy : -154.6182010 Eh change -0.6763671E-03 Eh gradient norm : 0.0072455 Eh/α predicted -0.5495811E-03 ( -18.75%) displ. norm : 0.6459107 α lambda -0.7957757E-03 maximum displ.: 0.4428227 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.7165829 -0.156717E+03 0.152E-01 0.02 0.0 T 2 -156.6847634 0.318194E-01 0.549E-01 0.15 1.0 T 3 -156.7089051 -0.241416E-01 0.266E-01 0.06 1.0 T 4 -156.7159736 -0.706846E-02 0.116E-01 0.01 1.0 T 5 -156.7139897 0.198388E-02 0.320E-01 0.02 1.0 T 6 -156.7169497 -0.296006E-02 0.130E-01 0.01 1.0 T 7 -156.7173663 -0.416611E-03 0.575E-02 0.01 1.0 T 8 -156.7177121 -0.345724E-03 0.210E-02 0.01 1.0 T 9 -156.7177668 -0.547003E-04 0.113E-02 0.01 1.0 T 10 -156.7177690 -0.226309E-05 0.793E-03 0.01 1.2 T 11 -156.7177727 -0.364429E-05 0.362E-03 0.01 2.7 T 12 -156.7177727 -0.463029E-07 0.336E-03 0.01 2.9 T 13 -156.7177729 -0.221025E-06 0.141E-03 0.01 7.0 T 14 -156.7177730 -0.209690E-07 0.105E-03 0.01 9.4 T 15 -156.7177730 -0.168899E-07 0.788E-04 0.01 12.6 T 16 -156.7177730 -0.112111E-07 0.549E-04 0.01 18.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.046 sec * total energy : -154.6188919 Eh change -0.6908965E-03 Eh gradient norm : 0.0068979 Eh/α predicted -0.5638904E-03 ( -18.38%) displ. norm : 0.6953362 α lambda -0.8013838E-03 maximum displ.: 0.4744977 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.7126587 -0.156713E+03 0.209E-01 0.03 0.0 T 2 -156.6739234 0.387353E-01 0.724E-01 0.20 1.0 T 3 -156.7073362 -0.334128E-01 0.312E-01 0.05 1.0 T 4 -156.7105350 -0.319880E-02 0.214E-01 0.03 1.0 T 5 -156.7060406 0.449440E-02 0.472E-01 0.04 1.0 T 6 -156.7139610 -0.792036E-02 0.100E-01 0.02 1.0 T 7 -156.7127400 0.122093E-02 0.123E-01 0.01 1.0 T 8 -156.7150310 -0.229095E-02 0.290E-02 0.01 1.0 T 9 -156.7149957 0.352881E-04 0.389E-02 0.01 1.0 T 10 -156.7150306 -0.348769E-04 0.245E-02 0.01 1.0 T 11 -156.7150480 -0.174469E-04 0.168E-02 0.01 1.0 T 12 -156.7150533 -0.527304E-05 0.992E-03 0.01 1.0 T 13 -156.7150556 -0.231856E-05 0.421E-03 0.01 2.4 T 14 -156.7150558 -0.165843E-06 0.296E-03 0.01 3.3 T 15 -156.7150560 -0.219882E-06 0.128E-03 0.01 7.7 T 16 -156.7150560 -0.463585E-07 0.361E-04 0.01 27.4 T 17 -156.7150561 -0.539293E-08 0.554E-05 0.01 178.8 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.047 sec * total energy : -154.6195866 Eh change -0.6947262E-03 Eh gradient norm : 0.0075691 Eh/α predicted -0.5944274E-03 ( -14.44%) displ. norm : 0.6982479 α lambda -0.8109449E-03 maximum displ.: 0.4796151 α in ANC's #1, #6, #9, ... * RMSD in coord.: 0.8868151 α energy gain -0.4700029E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9811984569567174E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010210 0.010334 0.010475 0.010565 0.010719 0.010744 0.010910 0.011005 0.011213 0.011514 0.011603 Highest eigenvalues 2.115003 2.137551 2.151384 2.198209 2.212129 2.216315 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.7156557 -0.156716E+03 0.207E-01 0.02 0.0 T 2 -156.6789347 0.367209E-01 0.755E-01 0.16 1.0 T 3 -156.7063093 -0.273745E-01 0.347E-01 0.07 1.0 T 4 -156.7142934 -0.798418E-02 0.217E-01 0.01 1.0 T 5 -156.7104416 0.385180E-02 0.433E-01 0.02 1.0 T 6 -156.7153188 -0.487713E-02 0.230E-01 0.02 1.0 T 7 -156.7166951 -0.137630E-02 0.106E-01 0.01 1.0 T 8 -156.7174452 -0.750170E-03 0.324E-02 0.01 1.0 T 9 -156.7174182 0.270423E-04 0.439E-02 0.01 1.0 T 10 -156.7174559 -0.376836E-04 0.257E-02 0.01 1.0 T 11 -156.7174682 -0.122843E-04 0.152E-02 0.01 1.0 T 12 -156.7174711 -0.292644E-05 0.109E-02 0.01 1.0 T 13 -156.7174741 -0.302573E-05 0.353E-03 0.01 2.8 T 14 -156.7174744 -0.253538E-06 0.228E-03 0.01 4.3 T 15 -156.7174745 -0.112599E-06 0.484E-04 0.01 20.5 T 16 -156.7174745 -0.399353E-08 0.974E-05 0.01 101.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.047 sec * total energy : -154.6202533 Eh change -0.6666451E-03 Eh gradient norm : 0.0078603 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1130563 α lambda -0.2568305E-03 maximum displ.: 0.0545029 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.7190312 -0.156719E+03 0.250E-02 0.01 0.0 T 2 -156.7180705 0.960731E-03 0.140E-01 0.00 1.0 T 3 -156.7189379 -0.867444E-03 0.388E-02 0.02 1.0 T 4 -156.7185087 0.429198E-03 0.528E-02 0.00 1.0 T 5 -156.7190264 -0.517699E-03 0.265E-02 0.01 1.0 T 6 -156.7190418 -0.153986E-04 0.109E-02 0.01 1.0 T 7 -156.7190358 0.597487E-05 0.103E-02 0.01 1.0 T 8 -156.7190518 -0.159628E-04 0.327E-03 0.01 3.0 T 9 -156.7190521 -0.280593E-06 0.810E-04 0.01 12.2 T 10 -156.7190521 -0.629689E-08 0.518E-04 0.01 19.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.046 sec * total energy : -154.6204652 Eh change -0.2118829E-03 Eh gradient norm : 0.0033016 Eh/α predicted -0.1301542E-03 ( -38.57%) displ. norm : 0.3140407 α lambda -0.4386105E-03 maximum displ.: 0.1542764 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.7203321 -0.156720E+03 0.835E-02 0.02 0.0 T 2 -156.7131389 0.719319E-02 0.403E-01 0.03 1.0 T 3 -156.7177572 -0.461830E-02 0.157E-01 0.04 1.0 T 4 -156.7195912 -0.183401E-02 0.945E-02 0.00 1.0 T 5 -156.7200730 -0.481795E-03 0.127E-01 0.01 1.0 T 6 -156.7200967 -0.236866E-04 0.611E-02 0.02 1.0 T 7 -156.7203510 -0.254283E-03 0.795E-02 0.01 1.0 T 8 -156.7205486 -0.197582E-03 0.760E-03 0.01 1.3 T 9 -156.7205496 -0.102556E-05 0.649E-03 0.01 1.5 T 10 -156.7205507 -0.116058E-05 0.172E-03 0.01 5.8 T 11 -156.7205503 0.457050E-06 0.459E-03 0.01 2.2 T 12 -156.7205508 -0.492668E-06 0.883E-04 0.01 11.2 T 13 -156.7205508 -0.180991E-07 0.270E-04 0.01 36.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.047 sec * total energy : -154.6207799 Eh change -0.3147247E-03 Eh gradient norm : 0.0053824 Eh/α predicted -0.2409401E-03 ( -23.44%) displ. norm : 0.3331075 α lambda -0.2958679E-03 maximum displ.: 0.1691256 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.7203626 -0.156720E+03 0.966E-02 0.02 0.0 T 2 -156.7131240 0.723856E-02 0.473E-01 0.03 1.0 T 3 -156.7178448 -0.472075E-02 0.187E-01 0.04 1.0 T 4 -156.7196016 -0.175679E-02 0.131E-01 0.00 1.0 T 5 -156.7198735 -0.271867E-03 0.168E-01 0.02 1.0 T 6 -156.7204217 -0.548282E-03 0.433E-02 0.02 1.0 T 7 -156.7204135 0.821424E-05 0.729E-02 0.01 1.0 T 8 -156.7206460 -0.232459E-03 0.186E-02 0.01 1.0 T 9 -156.7206531 -0.712378E-05 0.107E-02 0.01 1.0 T 10 -156.7206557 -0.264207E-05 0.514E-03 0.01 1.9 T 11 -156.7206552 0.577362E-06 0.748E-03 0.01 1.3 T 12 -156.7206563 -0.109371E-05 0.229E-03 0.01 4.3 T 13 -156.7206564 -0.132363E-06 0.718E-04 0.01 13.8 T 14 -156.7206564 0.512998E-08 0.104E-03 0.01 9.6 T 15 -156.7206564 -0.173231E-07 0.193E-04 0.01 51.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.046 sec * total energy : -154.6210298 Eh change -0.2498930E-03 Eh gradient norm : 0.0076960 Eh/α predicted -0.1643491E-03 ( -34.23%) displ. norm : 0.4497617 α lambda -0.4009579E-03 maximum displ.: 0.2281213 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.7194628 -0.156719E+03 0.145E-01 0.02 0.0 T 2 -156.7066153 0.128475E-01 0.633E-01 0.04 1.0 T 3 -156.7140405 -0.742517E-02 0.269E-01 0.06 1.0 T 4 -156.7183544 -0.431399E-02 0.187E-01 0.00 1.0 T 5 -156.7182518 0.102691E-03 0.265E-01 0.02 1.0 T 6 -156.7200400 -0.178826E-02 0.339E-02 0.02 1.0 T 7 -156.7199900 0.500466E-04 0.326E-02 0.01 1.0 T 8 -156.7200549 -0.649610E-04 0.156E-02 0.01 1.0 T 9 -156.7200634 -0.851397E-05 0.262E-02 0.01 1.0 T 10 -156.7200754 -0.119594E-04 0.146E-02 0.01 1.0 T 11 -156.7200782 -0.276539E-05 0.940E-03 0.01 1.1 T 12 -156.7200794 -0.123698E-05 0.581E-03 0.01 1.7 T 13 -156.7200802 -0.772915E-06 0.122E-03 0.01 8.1 T 14 -156.7200802 -0.221004E-07 0.106E-03 0.01 9.3 T 15 -156.7200802 -0.184596E-07 0.311E-04 0.01 31.8 T 16 -156.7200802 -0.204739E-08 0.114E-04 0.01 87.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.046 sec * total energy : -154.6213816 Eh change -0.3518378E-03 Eh gradient norm : 0.0070120 Eh/α predicted -0.2410336E-03 ( -31.49%) displ. norm : 0.5600395 α lambda -0.4882326E-03 maximum displ.: 0.2870808 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.7179451 -0.156718E+03 0.201E-01 0.02 0.0 T 2 -156.6968269 0.211182E-01 0.820E-01 0.06 1.0 T 3 -156.7096528 -0.128259E-01 0.370E-01 0.08 1.0 T 4 -156.7159474 -0.629460E-02 0.273E-01 0.01 1.0 T 5 -156.7168714 -0.924077E-03 0.301E-01 0.02 1.0 T 6 -156.7191031 -0.223164E-02 0.437E-02 0.02 1.0 T 7 -156.7188307 0.272364E-03 0.501E-02 0.02 1.0 T 8 -156.7191680 -0.337334E-03 0.310E-02 0.02 1.0 T 9 -156.7191634 0.463528E-05 0.402E-02 0.02 1.0 T 10 -156.7191896 -0.261988E-04 0.236E-02 0.02 1.0 T 11 -156.7191994 -0.979236E-05 0.113E-02 0.02 1.0 T 12 -156.7192015 -0.205687E-05 0.629E-03 0.02 1.6 T 13 -156.7192024 -0.914885E-06 0.148E-03 0.02 6.7 T 14 -156.7192024 -0.306595E-07 0.130E-03 0.02 7.6 T 15 -156.7192024 -0.321774E-07 0.173E-04 0.02 57.4 T 16 -156.7192024 0.267733E-09 0.182E-04 0.02 54.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.046 sec * total energy : -154.6217913 Eh change -0.4096313E-03 Eh gradient norm : 0.0045560 Eh/α predicted -0.3206829E-03 ( -21.71%) displ. norm : 0.5814541 α lambda -0.4246570E-03 maximum displ.: 0.2998229 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.7171591 -0.156717E+03 0.225E-01 0.03 0.0 T 2 -156.6899692 0.271900E-01 0.912E-01 0.08 1.0 T 3 -156.7078709 -0.179018E-01 0.401E-01 0.09 1.0 T 4 -156.7146703 -0.679940E-02 0.291E-01 0.01 1.0 T 5 -156.7158783 -0.120792E-02 0.330E-01 0.03 1.0 T 6 -156.7185869 -0.270868E-02 0.472E-02 0.02 1.0 T 7 -156.7183156 0.271296E-03 0.673E-02 0.02 1.0 T 8 -156.7186673 -0.351616E-03 0.238E-02 0.02 1.0 T 9 -156.7186600 0.726550E-05 0.381E-02 0.02 1.0 T 10 -156.7186816 -0.216204E-04 0.246E-02 0.02 1.0 T 11 -156.7186923 -0.107080E-04 0.964E-03 0.02 1.0 T 12 -156.7186937 -0.139049E-05 0.642E-03 0.02 1.5 T 13 -156.7186946 -0.877676E-06 0.177E-03 0.02 5.6 T 14 -156.7186947 -0.654347E-07 0.494E-04 0.02 20.0 T 15 -156.7186947 -0.551748E-08 0.399E-04 0.02 24.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.047 sec * total energy : -154.6221375 Eh change -0.3462041E-03 Eh gradient norm : 0.0037162 Eh/α predicted -0.2841179E-03 ( -17.93%) displ. norm : 0.5462178 α lambda -0.3361689E-03 maximum displ.: 0.2844158 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.7173747 -0.156717E+03 0.222E-01 0.03 0.0 T 2 -156.6890043 0.283704E-01 0.940E-01 0.08 1.0 T 3 -156.7087538 -0.197495E-01 0.412E-01 0.08 1.0 T 4 -156.7146423 -0.588845E-02 0.304E-01 0.01 1.0 T 5 -156.7166175 -0.197520E-02 0.300E-01 0.03 1.0 T 6 -156.7188735 -0.225607E-02 0.387E-02 0.02 1.0 T 7 -156.7188665 0.703263E-05 0.218E-02 0.02 1.0 T 8 -156.7188324 0.341366E-04 0.455E-02 0.02 1.0 T 9 -156.7188859 -0.535741E-04 0.301E-02 0.02 1.0 T 10 -156.7188994 -0.134639E-04 0.208E-02 0.02 1.0 T 11 -156.7189067 -0.725934E-05 0.102E-02 0.02 1.0 T 12 -156.7189086 -0.190964E-05 0.414E-03 0.02 2.4 T 13 -156.7189090 -0.406946E-06 0.773E-04 0.02 12.8 T 14 -156.7189090 -0.127042E-08 0.105E-03 0.02 9.5 T 15 -156.7189090 -0.157708E-07 0.443E-04 0.02 22.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.046 sec * total energy : -154.6224125 Eh change -0.2750348E-03 Eh gradient norm : 0.0042742 Eh/α predicted -0.2182380E-03 ( -20.65%) displ. norm : 0.5290062 α lambda -0.3101437E-03 maximum displ.: 0.2765723 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.7183128 -0.156718E+03 0.225E-01 0.03 0.0 T 2 -156.6900654 0.282474E-01 0.966E-01 0.07 1.0 T 3 -156.7100843 -0.200189E-01 0.404E-01 0.09 1.0 T 4 -156.7155042 -0.541991E-02 0.290E-01 0.01 1.0 T 5 -156.7168310 -0.132681E-02 0.346E-01 0.03 1.0 T 6 -156.7196884 -0.285736E-02 0.521E-02 0.02 1.0 T 7 -156.7197444 -0.560122E-04 0.138E-02 0.02 1.0 T 8 -156.7197330 0.113924E-04 0.173E-02 0.02 1.0 T 9 -156.7197234 0.956235E-05 0.331E-02 0.02 1.0 T 10 -156.7197432 -0.197658E-04 0.173E-02 0.02 1.0 T 11 -156.7197476 -0.443361E-05 0.102E-02 0.02 1.0 T 12 -156.7197495 -0.186944E-05 0.435E-03 0.02 2.3 T 13 -156.7197499 -0.424690E-06 0.942E-04 0.02 10.5 T 14 -156.7197499 -0.121643E-07 0.857E-04 0.02 11.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.046 sec * total energy : -154.6226720 Eh change -0.2594942E-03 Eh gradient norm : 0.0045335 Eh/α predicted -0.1984687E-03 ( -23.52%) displ. norm : 0.5620325 α lambda -0.3401675E-03 maximum displ.: 0.2878235 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.7188375 -0.156719E+03 0.248E-01 0.04 0.0 T 2 -156.6893657 0.294718E-01 0.105E+00 0.07 1.0 T 3 -156.7100268 -0.206611E-01 0.438E-01 0.09 1.0 T 4 -156.7151640 -0.513722E-02 0.318E-01 0.01 1.0 T 5 -156.7161093 -0.945308E-03 0.437E-01 0.03 1.0 T 6 -156.7203618 -0.425247E-02 0.647E-02 0.03 1.0 T 7 -156.7203125 0.492411E-04 0.639E-02 0.03 1.0 T 8 -156.7204232 -0.110739E-03 0.194E-02 0.03 1.0 T 9 -156.7204316 -0.832007E-05 0.396E-02 0.03 1.0 T 10 -156.7204511 -0.194955E-04 0.266E-02 0.03 1.0 T 11 -156.7204610 -0.992896E-05 0.160E-02 0.03 1.0 T 12 -156.7204655 -0.447647E-05 0.605E-03 0.03 1.6 T 13 -156.7204663 -0.817027E-06 0.141E-03 0.03 7.0 T 14 -156.7204663 0.804403E-08 0.184E-03 0.03 5.4 T 15 -156.7204663 -0.549661E-07 0.453E-04 0.03 21.8 T 16 -156.7204663 -0.214496E-08 0.727E-05 0.03 136.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.046 sec * total energy : -154.6229569 Eh change -0.2849051E-03 Eh gradient norm : 0.0047681 Eh/α predicted -0.2238125E-03 ( -21.44%) displ. norm : 0.5791158 α lambda -0.3510623E-03 maximum displ.: 0.2954494 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.7187827 -0.156719E+03 0.262E-01 0.04 0.0 T 2 -156.6908766 0.279061E-01 0.110E+00 0.06 1.0 T 3 -156.7100502 -0.191736E-01 0.436E-01 0.09 1.0 T 4 -156.7146907 -0.464055E-02 0.308E-01 0.02 1.0 T 5 -156.7138908 0.799982E-03 0.545E-01 0.04 1.0 T 6 -156.7201827 -0.629199E-02 0.868E-02 0.03 1.0 T 7 -156.7200579 0.124842E-03 0.839E-02 0.03 1.0 T 8 -156.7203386 -0.280659E-03 0.282E-02 0.03 1.0 T 9 -156.7203492 -0.106880E-04 0.408E-02 0.03 1.0 T 10 -156.7203641 -0.148889E-04 0.314E-02 0.03 1.0 T 11 -156.7203772 -0.131028E-04 0.184E-02 0.03 1.0 T 12 -156.7203826 -0.541019E-05 0.885E-03 0.03 1.1 T 13 -156.7203841 -0.146736E-05 0.309E-03 0.03 3.2 T 14 -156.7203842 -0.126800E-06 0.199E-03 0.03 5.0 T 15 -156.7203843 -0.758531E-07 0.163E-04 0.03 60.8 T 16 -156.7203843 -0.531941E-09 0.132E-04 0.03 75.1 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.046 sec * total energy : -154.6232431 Eh change -0.2862000E-03 Eh gradient norm : 0.0048788 Eh/α predicted -0.2344015E-03 ( -18.10%) displ. norm : 0.5462332 α lambda -0.3048126E-03 maximum displ.: 0.2874329 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.7180858 -0.156718E+03 0.252E-01 0.04 0.0 T 2 -156.6932323 0.248534E-01 0.109E+00 0.05 1.0 T 3 -156.7108121 -0.175798E-01 0.408E-01 0.08 1.0 T 4 -156.7142409 -0.342875E-02 0.281E-01 0.02 1.0 T 5 -156.7140775 0.163339E-03 0.500E-01 0.04 1.0 T 6 -156.7193678 -0.529023E-02 0.609E-02 0.03 1.0 T 7 -156.7191351 0.232624E-03 0.820E-02 0.03 1.0 T 8 -156.7194451 -0.309925E-03 0.299E-02 0.03 1.0 T 9 -156.7194611 -0.160422E-04 0.325E-02 0.03 1.0 T 10 -156.7194671 -0.597328E-05 0.277E-02 0.03 1.0 T 11 -156.7194775 -0.104267E-04 0.158E-02 0.03 1.0 T 12 -156.7194815 -0.402680E-05 0.748E-03 0.03 1.3 T 13 -156.7194825 -0.985639E-06 0.292E-03 0.03 3.4 T 14 -156.7194826 -0.120429E-06 0.163E-03 0.03 6.1 T 15 -156.7194827 -0.503634E-07 0.362E-04 0.03 27.3 T 16 -156.7194827 -0.268361E-08 0.933E-05 0.03 106.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.046 sec * total energy : -154.6234880 Eh change -0.2449273E-03 Eh gradient norm : 0.0045818 Eh/α predicted -0.1978808E-03 ( -19.21%) displ. norm : 0.5108117 α lambda -0.2554695E-03 maximum displ.: 0.2791348 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.7172166 -0.156717E+03 0.247E-01 0.05 0.0 T 2 -156.6917434 0.254732E-01 0.110E+00 0.05 1.0 T 3 -156.7108071 -0.190637E-01 0.383E-01 0.08 1.0 T 4 -156.7143187 -0.351161E-02 0.250E-01 0.01 1.0 T 5 -156.7149562 -0.637445E-03 0.403E-01 0.04 1.0 T 6 -156.7184250 -0.346881E-02 0.473E-02 0.04 1.0 T 7 -156.7182485 0.176500E-03 0.728E-02 0.03 1.0 T 8 -156.7184746 -0.226097E-03 0.152E-02 0.04 1.0 T 9 -156.7184837 -0.918014E-05 0.234E-02 0.03 1.0 T 10 -156.7184853 -0.152430E-05 0.212E-02 0.03 1.0 T 11 -156.7184922 -0.688650E-05 0.978E-03 0.04 1.0 T 12 -156.7184938 -0.167853E-05 0.480E-03 0.04 2.1 T 13 -156.7184942 -0.376860E-06 0.178E-03 0.04 5.6 T 14 -156.7184943 -0.450221E-07 0.756E-04 0.04 13.1 T 15 -156.7184943 -0.963499E-08 0.520E-04 0.04 19.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.047 sec * total energy : -154.6236977 Eh change -0.2097310E-03 Eh gradient norm : 0.0043214 Eh/α predicted -0.1610677E-03 ( -23.20%) displ. norm : 0.5060331 α lambda -0.2430556E-03 maximum displ.: 0.2870287 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.7165722 -0.156717E+03 0.253E-01 0.05 0.0 T 2 -156.6871123 0.294599E-01 0.116E+00 0.06 1.0 T 3 -156.7103679 -0.232556E-01 0.393E-01 0.09 1.0 T 4 -156.7140105 -0.364258E-02 0.250E-01 0.01 1.0 T 5 -156.7152932 -0.128272E-02 0.343E-01 0.05 1.0 T 6 -156.7178814 -0.258826E-02 0.464E-02 0.04 1.0 T 7 -156.7177678 0.113597E-03 0.713E-02 0.04 1.0 T 8 -156.7179422 -0.174353E-03 0.137E-02 0.04 1.0 T 9 -156.7179485 -0.629894E-05 0.219E-02 0.04 1.0 T 10 -156.7179504 -0.190590E-05 0.185E-02 0.04 1.0 T 11 -156.7179562 -0.583519E-05 0.681E-03 0.04 1.5 T 12 -156.7179571 -0.882209E-06 0.356E-03 0.04 2.8 T 13 -156.7179573 -0.210630E-06 0.788E-04 0.04 12.6 T 14 -156.7179573 -0.527578E-08 0.482E-04 0.04 20.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.046 sec * total energy : -154.6239025 Eh change -0.2047061E-03 Eh gradient norm : 0.0043287 Eh/α predicted -0.1526529E-03 ( -25.43%) displ. norm : 0.5495516 α lambda -0.2646602E-03 maximum displ.: 0.3201171 α in ANC's #5, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.7158345 -0.156716E+03 0.289E-01 0.06 0.0 T 2 -156.6785600 0.372745E-01 0.130E+00 0.08 1.0 T 3 -156.7090381 -0.304781E-01 0.439E-01 0.09 1.0 T 4 -156.7128484 -0.381035E-02 0.280E-01 0.02 1.0 T 5 -156.7149796 -0.213122E-02 0.332E-01 0.05 1.0 T 6 -156.7175874 -0.260780E-02 0.556E-02 0.04 1.0 T 7 -156.7175178 0.696707E-04 0.700E-02 0.04 1.0 T 8 -156.7176631 -0.145296E-03 0.262E-02 0.04 1.0 T 9 -156.7176735 -0.104772E-04 0.264E-02 0.04 1.0 T 10 -156.7176787 -0.512027E-05 0.191E-02 0.04 1.0 T 11 -156.7176852 -0.649045E-05 0.582E-03 0.04 1.7 T 12 -156.7176858 -0.668541E-06 0.380E-03 0.04 2.6 T 13 -156.7176861 -0.232122E-06 0.402E-04 0.04 24.6 T 14 -156.7176860 0.162478E-08 0.563E-04 0.04 17.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.048 sec * total energy : -154.6241326 Eh change -0.2301378E-03 Eh gradient norm : 0.0046811 Eh/α predicted -0.1722962E-03 ( -25.13%) displ. norm : 0.5969237 α lambda -0.3145955E-03 maximum displ.: 0.3540005 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.7160886 -0.156716E+03 0.323E-01 0.07 0.0 T 2 -156.6727089 0.433797E-01 0.144E+00 0.09 1.0 T 3 -156.7090053 -0.362964E-01 0.479E-01 0.10 1.0 T 4 -156.7121930 -0.318763E-02 0.308E-01 0.02 1.0 T 5 -156.7155884 -0.339541E-02 0.329E-01 0.06 1.0 T 6 -156.7182723 -0.268388E-02 0.745E-02 0.05 1.0 T 7 -156.7182467 0.255368E-04 0.750E-02 0.05 1.0 T 8 -156.7184030 -0.156255E-03 0.317E-02 0.05 1.0 T 9 -156.7184138 -0.108228E-04 0.294E-02 0.05 1.0 T 10 -156.7184228 -0.905269E-05 0.176E-02 0.05 1.0 T 11 -156.7184285 -0.567718E-05 0.540E-03 0.05 1.8 T 12 -156.7184291 -0.592910E-06 0.386E-03 0.05 2.6 T 13 -156.7184294 -0.232970E-06 0.212E-04 0.05 46.8 T 14 -156.7184293 0.349718E-08 0.600E-04 0.05 16.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.047 sec * total energy : -154.6244086 Eh change -0.2760179E-03 Eh gradient norm : 0.0052463 Eh/α predicted -0.2133487E-03 ( -22.70%) displ. norm : 0.7134549 α lambda -0.3797830E-03 maximum displ.: 0.4281917 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.7126160 -0.156713E+03 0.412E-01 0.08 0.0 T 2 -156.6566333 0.559827E-01 0.174E+00 0.10 1.0 T 3 -156.7039726 -0.473393E-01 0.581E-01 0.11 1.0 T 4 -156.7064455 -0.247293E-02 0.389E-01 0.02 1.0 T 5 -156.7124264 -0.598082E-02 0.385E-01 0.07 1.0 T 6 -156.7160068 -0.358046E-02 0.112E-01 0.06 1.0 T 7 -156.7160578 -0.509399E-04 0.855E-02 0.05 1.0 T 8 -156.7162698 -0.212024E-03 0.270E-02 0.05 1.0 T 9 -156.7162704 -0.632069E-06 0.373E-02 0.05 1.0 T 10 -156.7162880 -0.176274E-04 0.188E-02 0.05 1.0 T 11 -156.7162945 -0.648640E-05 0.667E-03 0.05 1.5 T 12 -156.7162955 -0.982238E-06 0.427E-03 0.05 2.3 T 13 -156.7162958 -0.266021E-06 0.539E-04 0.05 18.4 T 14 -156.7162958 -0.143962E-08 0.675E-04 0.05 14.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.046 sec * total energy : -154.6247253 Eh change -0.3167070E-03 Eh gradient norm : 0.0058807 Eh/α predicted -0.2865557E-03 ( -9.52%) displ. norm : 0.6570421 α lambda -0.4815928E-03 maximum displ.: 0.3828504 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.7184329 -0.156718E+03 0.364E-01 0.08 0.0 T 2 -156.6708134 0.476195E-01 0.163E+00 0.08 1.0 T 3 -156.7122212 -0.414079E-01 0.489E-01 0.11 1.0 T 4 -156.7137819 -0.156066E-02 0.307E-01 0.02 1.0 T 5 -156.7175221 -0.374019E-02 0.383E-01 0.08 1.0 T 6 -156.7209573 -0.343527E-02 0.777E-02 0.06 1.0 T 7 -156.7210473 -0.899348E-04 0.505E-02 0.06 1.0 T 8 -156.7210992 -0.519648E-04 0.339E-02 0.06 1.0 T 9 -156.7211238 -0.246060E-04 0.280E-02 0.06 1.0 T 10 -156.7211358 -0.119339E-04 0.971E-03 0.06 1.0 T 11 -156.7211380 -0.220608E-05 0.325E-03 0.06 3.0 T 12 -156.7211381 -0.119362E-06 0.300E-03 0.06 3.3 T 13 -156.7211382 -0.130071E-06 0.595E-04 0.06 16.7 T 14 -156.7211382 -0.739777E-08 0.280E-04 0.06 35.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.046 sec * total energy : -154.6250470 Eh change -0.3217264E-03 Eh gradient norm : 0.0073410 Eh/α predicted -0.3447520E-03 ( 7.16%) displ. norm : 0.6809620 α lambda -0.3816941E-03 maximum displ.: 0.4131424 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.7125441 -0.156713E+03 0.408E-01 0.09 0.0 T 2 -156.6587164 0.538277E-01 0.180E+00 0.08 1.0 T 3 -156.7060406 -0.473242E-01 0.519E-01 0.12 1.0 T 4 -156.7078137 -0.177318E-02 0.321E-01 0.02 1.0 T 5 -156.7128004 -0.498664E-02 0.360E-01 0.09 1.0 T 6 -156.7156600 -0.285959E-02 0.668E-02 0.07 1.0 T 7 -156.7157489 -0.889392E-04 0.412E-02 0.06 1.0 T 8 -156.7157759 -0.269589E-04 0.332E-02 0.07 1.0 T 9 -156.7158093 -0.333998E-04 0.220E-02 0.06 1.0 T 10 -156.7158167 -0.743073E-05 0.732E-03 0.06 1.4 T 11 -156.7158180 -0.128955E-05 0.222E-03 0.06 4.5 T 12 -156.7158180 -0.456859E-07 0.260E-03 0.06 3.8 T 13 -156.7158182 -0.123596E-06 0.553E-04 0.06 17.9 T 14 -156.7158182 -0.123850E-07 0.318E-04 0.06 31.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.046 sec * total energy : -154.6253649 Eh change -0.3178287E-03 Eh gradient norm : 0.0066444 Eh/α predicted -0.2793458E-03 ( -12.11%) displ. norm : 0.5523383 α lambda -0.5015368E-03 maximum displ.: 0.3089333 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.7147798 -0.156715E+03 0.378E-01 0.09 0.0 T 2 -156.6741769 0.406029E-01 0.173E+00 0.04 1.0 T 3 -156.7104617 -0.362848E-01 0.446E-01 0.11 1.0 T 4 -156.7110545 -0.592778E-03 0.275E-01 0.02 1.0 T 5 -156.7151180 -0.406354E-02 0.322E-01 0.09 1.0 T 6 -156.7173061 -0.218813E-02 0.474E-02 0.07 1.0 T 7 -156.7173715 -0.653777E-04 0.213E-02 0.07 1.0 T 8 -156.7173801 -0.854716E-05 0.130E-02 0.07 1.0 T 9 -156.7173943 -0.142647E-04 0.165E-02 0.07 1.0 T 10 -156.7173994 -0.511080E-05 0.509E-03 0.07 1.9 T 11 -156.7174000 -0.604068E-06 0.186E-03 0.07 5.3 T 12 -156.7174001 -0.813773E-07 0.164E-03 0.07 6.0 T 13 -156.7174002 -0.849902E-07 0.654E-04 0.07 15.1 T 14 -156.7174002 -0.988678E-08 0.197E-04 0.07 50.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.047 sec * total energy : -154.6257160 Eh change -0.3511766E-03 Eh gradient norm : 0.0081126 Eh/α predicted -0.3272778E-03 ( -6.81%) displ. norm : 0.6143704 α lambda -0.4618742E-03 maximum displ.: 0.3495590 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.7102097 -0.156710E+03 0.392E-01 0.10 0.0 T 2 -156.6630594 0.471502E-01 0.180E+00 0.05 1.0 T 3 -156.7061123 -0.430529E-01 0.424E-01 0.12 1.0 T 4 -156.7061570 -0.446820E-04 0.257E-01 0.03 1.0 T 5 -156.7107889 -0.463186E-02 0.308E-01 0.09 1.0 T 6 -156.7127584 -0.196950E-02 0.568E-02 0.08 1.0 T 7 -156.7129312 -0.172842E-03 0.266E-02 0.07 1.0 T 8 -156.7129433 -0.121260E-04 0.299E-02 0.07 1.0 T 9 -156.7129781 -0.347780E-04 0.116E-02 0.07 1.0 T 10 -156.7129804 -0.229386E-05 0.228E-03 0.07 4.3 T 11 -156.7129804 0.305732E-07 0.230E-03 0.07 4.3 T 12 -156.7129806 -0.231191E-06 0.147E-03 0.07 6.7 T 13 -156.7129807 -0.737670E-07 0.413E-04 0.07 24.0 T 14 -156.7129807 -0.129077E-08 0.319E-04 0.07 31.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.046 sec * total energy : -154.6260683 Eh change -0.3522927E-03 Eh gradient norm : 0.0085370 Eh/α predicted -0.3181056E-03 ( -9.70%) displ. norm : 0.4331231 α lambda -0.4662741E-03 maximum displ.: 0.2130828 α in ANC's #4, #5, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.7168976 -0.156717E+03 0.266E-01 0.09 0.0 T 2 -156.6945520 0.223456E-01 0.132E+00 0.02 1.0 T 3 -156.7161262 -0.215743E-01 0.221E-01 0.09 1.0 T 4 -156.7142736 0.185268E-02 0.153E-01 0.03 1.0 T 5 -156.7168827 -0.260916E-02 0.211E-01 0.10 1.0 T 6 -156.7179167 -0.103400E-02 0.490E-02 0.08 1.0 T 7 -156.7180363 -0.119628E-03 0.158E-02 0.07 1.0 T 8 -156.7180507 -0.143302E-04 0.133E-02 0.07 1.0 T 9 -156.7180600 -0.934364E-05 0.853E-03 0.07 1.2 T 10 -156.7180613 -0.130162E-05 0.153E-03 0.07 6.5 T 11 -156.7180615 -0.145721E-06 0.137E-03 0.07 7.2 T 12 -156.7180615 -0.233037E-07 0.780E-04 0.07 12.7 T 13 -156.7180615 -0.178450E-07 0.140E-04 0.07 70.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.047 sec * total energy : -154.6263635 Eh change -0.2951121E-03 Eh gradient norm : 0.0080753 Eh/α predicted -0.2768762E-03 ( -6.18%) displ. norm : 0.5611020 α lambda -0.3675513E-03 maximum displ.: 0.3182700 α in ANC's #5, #4, #12, ... * RMSD in coord.: 1.0053966 α energy gain -0.6776817E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0000504425510679E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010045 0.010232 0.010498 0.010616 0.010645 0.010818 0.010984 0.011246 0.011327 0.011553 0.011810 Highest eigenvalues 2.097891 2.126416 2.149734 2.181537 2.208411 2.215913 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.7129058 -0.156713E+03 0.343E-01 0.10 0.0 T 2 -156.6679911 0.449147E-01 0.166E+00 0.05 1.0 T 3 -156.7105716 -0.425805E-01 0.313E-01 0.12 1.0 T 4 -156.7103599 0.211639E-03 0.194E-01 0.03 1.0 T 5 -156.7137847 -0.342475E-02 0.201E-01 0.10 1.0 T 6 -156.7145673 -0.782679E-03 0.660E-02 0.09 1.0 T 7 -156.7149540 -0.386701E-03 0.320E-02 0.08 1.0 T 8 -156.7149721 -0.180814E-04 0.388E-02 0.08 1.0 T 9 -156.7150075 -0.353283E-04 0.866E-03 0.08 1.1 T 10 -156.7150083 -0.860512E-06 0.272E-03 0.08 3.6 T 11 -156.7150082 0.867815E-07 0.324E-03 0.08 3.1 T 12 -156.7150086 -0.339521E-06 0.891E-04 0.08 11.1 T 13 -156.7150086 -0.366108E-07 0.291E-04 0.08 34.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.047 sec * total energy : -154.6266323 Eh change -0.2688009E-03 Eh gradient norm : 0.0073985 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0860306 α lambda -0.2097690E-03 maximum displ.: 0.0415612 α in ANC's #6, #5, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.7182834 -0.156718E+03 0.243E-02 0.08 0.0 T 2 -156.7180202 0.263191E-03 0.946E-02 0.07 1.0 T 3 -156.7182930 -0.272819E-03 0.126E-02 0.08 1.0 T 4 -156.7182843 0.872769E-05 0.190E-02 0.07 1.0 T 5 -156.7182225 0.618516E-04 0.194E-02 0.08 1.0 T 6 -156.7182914 -0.689059E-04 0.668E-03 0.07 1.5 T 7 -156.7182934 -0.202669E-05 0.359E-03 0.08 2.8 T 8 -156.7182946 -0.123100E-05 0.108E-03 0.08 9.2 T 9 -156.7182946 0.157729E-07 0.134E-03 0.08 7.4 T 10 -156.7182947 -0.474786E-07 0.432E-04 0.08 22.9 T 11 -156.7182947 -0.245510E-08 0.292E-04 0.08 33.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.046 sec * total energy : -154.6267897 Eh change -0.1573962E-03 Eh gradient norm : 0.0032054 Eh/α predicted -0.1056784E-03 ( -32.86%) displ. norm : 0.1935685 α lambda -0.2326194E-03 maximum displ.: 0.1066839 α in ANC's #6, #5, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.7209882 -0.156721E+03 0.408E-02 0.08 0.0 T 2 -156.7201968 0.791311E-03 0.169E-01 0.07 1.0 T 3 -156.7210053 -0.808490E-03 0.296E-02 0.08 1.0 T 4 -156.7210092 -0.386051E-05 0.228E-02 0.08 1.0 T 5 -156.7209854 0.237585E-04 0.249E-02 0.08 1.0 T 6 -156.7210181 -0.326634E-04 0.736E-03 0.08 1.3 T 7 -156.7210217 -0.364359E-05 0.492E-03 0.07 2.0 T 8 -156.7210247 -0.298920E-05 0.338E-03 0.08 2.9 T 9 -156.7210254 -0.706072E-06 0.256E-03 0.08 3.9 T 10 -156.7210257 -0.271065E-06 0.419E-04 0.08 23.6 T 11 -156.7210257 0.414224E-08 0.391E-04 0.08 25.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.046 sec * total energy : -154.6269456 Eh change -0.1558989E-03 Eh gradient norm : 0.0034358 Eh/α predicted -0.1206728E-03 ( -22.60%) displ. norm : 0.2138722 α lambda -0.1569020E-03 maximum displ.: 0.1198791 α in ANC's #6, #5, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.7210072 -0.156721E+03 0.346E-02 0.08 0.0 T 2 -156.7206868 0.320319E-03 0.673E-02 0.06 1.0 T 3 -156.7208481 -0.161280E-03 0.433E-02 0.09 1.0 T 4 -156.7209576 -0.109471E-03 0.376E-02 0.07 1.0 T 5 -156.7209035 0.540500E-04 0.277E-02 0.07 1.0 T 6 -156.7210135 -0.109970E-03 0.950E-03 0.08 1.0 T 7 -156.7210193 -0.580758E-05 0.530E-03 0.07 1.9 T 8 -156.7210220 -0.271900E-05 0.154E-03 0.08 6.4 T 9 -156.7210220 0.912257E-08 0.214E-03 0.08 4.6 T 10 -156.7210221 -0.104848E-06 0.122E-03 0.08 8.1 T 11 -156.7210222 -0.333862E-07 0.444E-04 0.08 22.3 T 12 -156.7210222 -0.508459E-08 0.214E-04 0.08 46.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.046 sec * total energy : -154.6270710 Eh change -0.1254273E-03 Eh gradient norm : 0.0050435 Eh/α predicted -0.8204447E-04 ( -34.59%) displ. norm : 0.3566469 α lambda -0.2398518E-03 maximum displ.: 0.1963992 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.7191227 -0.156719E+03 0.635E-02 0.08 0.0 T 2 -156.7184443 0.678415E-03 0.196E-01 0.06 1.0 T 3 -156.7190826 -0.638313E-03 0.562E-02 0.08 1.0 T 4 -156.7190649 0.177449E-04 0.448E-02 0.07 1.0 T 5 -156.7187806 0.284310E-03 0.439E-02 0.09 1.0 T 6 -156.7191494 -0.368826E-03 0.660E-03 0.08 1.5 T 7 -156.7191477 0.165588E-05 0.702E-03 0.08 1.4 T 8 -156.7191539 -0.616852E-05 0.170E-03 0.08 5.8 T 9 -156.7191540 -0.116909E-06 0.157E-03 0.08 6.3 T 10 -156.7191541 -0.488029E-07 0.512E-04 0.08 19.3 T 11 -156.7191541 -0.691264E-08 0.354E-04 0.08 28.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -154.6272744 Eh change -0.2034118E-03 Eh gradient norm : 0.0054032 Eh/α predicted -0.1351898E-03 ( -33.54%) displ. norm : 0.4859510 α lambda -0.3206732E-03 maximum displ.: 0.2681817 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.7156931 -0.156716E+03 0.117E-01 0.08 0.0 T 2 -156.7123772 0.331590E-02 0.503E-01 0.05 1.0 T 3 -156.7157382 -0.336103E-02 0.519E-02 0.08 1.0 T 4 -156.7147555 0.982770E-03 0.888E-02 0.05 1.0 T 5 -156.7145949 0.160535E-03 0.886E-02 0.11 1.0 T 6 -156.7157795 -0.118458E-02 0.231E-02 0.08 1.0 T 7 -156.7158226 -0.430541E-04 0.102E-02 0.08 1.0 T 8 -156.7158362 -0.136875E-04 0.370E-03 0.08 2.7 T 9 -156.7158367 -0.495136E-06 0.204E-03 0.08 4.9 T 10 -156.7158369 -0.154726E-06 0.706E-04 0.08 14.0 T 11 -156.7158369 -0.106174E-07 0.355E-04 0.08 27.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.047 sec * total energy : -154.6275361 Eh change -0.2617300E-03 Eh gradient norm : 0.0050823 Eh/α predicted -0.1982001E-03 ( -24.27%) displ. norm : 0.4905787 α lambda -0.3064184E-03 maximum displ.: 0.2777852 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.7134864 -0.156713E+03 0.130E-01 0.09 0.0 T 2 -156.7081618 0.532469E-02 0.603E-01 0.04 1.0 T 3 -156.7135066 -0.534485E-02 0.650E-02 0.09 1.0 T 4 -156.7122397 0.126689E-02 0.968E-02 0.05 1.0 T 5 -156.7126229 -0.383149E-03 0.103E-01 0.11 1.0 T 6 -156.7136554 -0.103256E-02 0.222E-02 0.08 1.0 T 7 -156.7136980 -0.426123E-04 0.108E-02 0.08 1.0 T 8 -156.7137111 -0.130702E-04 0.440E-03 0.08 2.3 T 9 -156.7137125 -0.135566E-05 0.266E-03 0.08 3.7 T 10 -156.7137128 -0.324840E-06 0.724E-04 0.08 13.7 T 11 -156.7137128 -0.615910E-08 0.395E-04 0.08 25.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.046 sec * total energy : -154.6277846 Eh change -0.2484390E-03 Eh gradient norm : 0.0053022 Eh/α predicted -0.1900819E-03 ( -23.49%) displ. norm : 0.4683387 α lambda -0.3052643E-03 maximum displ.: 0.2729976 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.7139090 -0.156714E+03 0.152E-01 0.09 0.0 T 2 -156.7031109 0.107981E-01 0.759E-01 0.03 1.0 T 3 -156.7137392 -0.106283E-01 0.860E-02 0.10 1.0 T 4 -156.7124295 0.130969E-02 0.104E-01 0.05 1.0 T 5 -156.7135612 -0.113168E-02 0.110E-01 0.11 1.0 T 6 -156.7142460 -0.684772E-03 0.169E-02 0.09 1.0 T 7 -156.7142739 -0.279120E-04 0.112E-02 0.08 1.0 T 8 -156.7142849 -0.109768E-04 0.538E-03 0.08 1.8 T 9 -156.7142863 -0.140251E-05 0.325E-03 0.08 3.0 T 10 -156.7142868 -0.561848E-06 0.778E-04 0.08 12.7 T 11 -156.7142868 -0.556946E-08 0.457E-04 0.08 21.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -154.6280309 Eh change -0.2463689E-03 Eh gradient norm : 0.0055581 Eh/α predicted -0.1861145E-03 ( -24.46%) displ. norm : 0.4882869 α lambda -0.3030181E-03 maximum displ.: 0.2935910 α in ANC's #6, #5, #15, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.7157942 -0.156716E+03 0.143E-01 0.10 0.0 T 2 -156.7018834 0.139108E-01 0.750E-01 0.03 1.0 T 3 -156.7156957 -0.138122E-01 0.101E-01 0.10 1.0 T 4 -156.7142954 0.140031E-02 0.107E-01 0.05 1.0 T 5 -156.7154293 -0.113389E-02 0.104E-01 0.11 1.0 T 6 -156.7160884 -0.659101E-03 0.311E-02 0.09 1.0 T 7 -156.7162037 -0.115357E-03 0.126E-02 0.08 1.0 T 8 -156.7162133 -0.956614E-05 0.793E-03 0.08 1.2 T 9 -156.7162148 -0.148345E-05 0.333E-03 0.08 3.0 T 10 -156.7162158 -0.102186E-05 0.824E-04 0.08 12.0 T 11 -156.7162158 0.186894E-07 0.108E-03 0.08 9.2 T 12 -156.7162158 -0.201451E-07 0.743E-04 0.08 13.3 T 13 -156.7162158 -0.122566E-07 0.397E-04 0.08 25.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.046 sec * total energy : -154.6282771 Eh change -0.2461991E-03 Eh gradient norm : 0.0059376 Eh/α predicted -0.1876422E-03 ( -23.78%) displ. norm : 0.5339212 α lambda -0.3143515E-03 maximum displ.: 0.3251530 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.7175192 -0.156718E+03 0.169E-01 0.11 0.0 T 2 -156.6980965 0.194227E-01 0.881E-01 0.03 1.0 T 3 -156.7173983 -0.193018E-01 0.111E-01 0.11 1.0 T 4 -156.7158696 0.152873E-02 0.117E-01 0.05 1.0 T 5 -156.7171699 -0.130034E-02 0.127E-01 0.12 1.0 T 6 -156.7178601 -0.690171E-03 0.489E-02 0.10 1.0 T 7 -156.7180950 -0.234960E-03 0.128E-02 0.09 1.0 T 8 -156.7181037 -0.866720E-05 0.928E-03 0.09 1.1 T 9 -156.7181046 -0.925548E-06 0.414E-03 0.09 2.4 T 10 -156.7181060 -0.138864E-05 0.972E-04 0.09 10.2 T 11 -156.7181060 0.570373E-08 0.953E-04 0.09 10.4 T 12 -156.7181060 -0.120062E-07 0.797E-04 0.09 12.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.048 sec * total energy : -154.6285419 Eh change -0.2647317E-03 Eh gradient norm : 0.0056869 Eh/α predicted -0.2019825E-03 ( -23.70%) displ. norm : 0.6196383 α lambda -0.3611016E-03 maximum displ.: 0.3788789 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.7183170 -0.156718E+03 0.163E-01 0.11 0.0 T 2 -156.6983851 0.199319E-01 0.842E-01 0.03 1.0 T 3 -156.7183714 -0.199863E-01 0.127E-01 0.11 1.0 T 4 -156.7164302 0.194120E-02 0.128E-01 0.05 1.0 T 5 -156.7175806 -0.115033E-02 0.131E-01 0.13 1.0 T 6 -156.7184399 -0.859331E-03 0.770E-02 0.11 1.0 T 7 -156.7189177 -0.477772E-03 0.242E-02 0.10 1.0 T 8 -156.7189450 -0.273037E-04 0.176E-02 0.09 1.0 T 9 -156.7189491 -0.413908E-05 0.525E-03 0.09 1.9 T 10 -156.7189536 -0.451580E-05 0.134E-03 0.09 7.4 T 11 -156.7189535 0.108190E-06 0.220E-03 0.09 4.5 T 12 -156.7189536 -0.851647E-07 0.894E-04 0.09 11.1 T 13 -156.7189537 -0.635209E-07 0.687E-04 0.09 14.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.048 sec * total energy : -154.6288459 Eh change -0.3040788E-03 Eh gradient norm : 0.0053248 Eh/α predicted -0.2498750E-03 ( -17.83%) displ. norm : 0.6292220 α lambda -0.3896946E-03 maximum displ.: 0.3766480 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.7206831 -0.156721E+03 0.169E-01 0.12 0.0 T 2 -156.7009422 0.197409E-01 0.840E-01 0.03 1.0 T 3 -156.7208287 -0.198865E-01 0.118E-01 0.11 1.0 T 4 -156.7194381 0.139064E-02 0.118E-01 0.06 1.0 T 5 -156.7199760 -0.537900E-03 0.126E-01 0.14 1.0 T 6 -156.7209786 -0.100262E-02 0.759E-02 0.11 1.0 T 7 -156.7213448 -0.366181E-03 0.199E-02 0.10 1.0 T 8 -156.7213636 -0.188065E-04 0.143E-02 0.10 1.0 T 9 -156.7213640 -0.395551E-06 0.473E-03 0.10 2.1 T 10 -156.7213676 -0.358370E-05 0.123E-03 0.10 8.0 T 11 -156.7213675 0.106624E-06 0.179E-03 0.10 5.5 T 12 -156.7213675 -0.681326E-07 0.892E-04 0.10 11.1 T 13 -156.7213676 -0.559453E-07 0.594E-04 0.10 16.7 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.047 sec * total energy : -154.6291629 Eh change -0.3169953E-03 Eh gradient norm : 0.0045074 Eh/α predicted -0.2719987E-03 ( -14.19%) displ. norm : 0.7718391 α lambda -0.4000594E-03 maximum displ.: 0.4520699 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.7126593 -0.156713E+03 0.206E-01 0.13 0.0 T 2 -156.6964635 0.161959E-01 0.900E-01 0.03 1.0 T 3 -156.7128126 -0.163492E-01 0.140E-01 0.12 1.0 T 4 -156.7112049 0.160773E-02 0.132E-01 0.06 1.0 T 5 -156.7116487 -0.443845E-03 0.159E-01 0.16 1.0 T 6 -156.7128881 -0.123932E-02 0.907E-02 0.13 1.0 T 7 -156.7134530 -0.564899E-03 0.332E-02 0.11 1.0 T 8 -156.7135087 -0.557795E-04 0.248E-02 0.11 1.0 T 9 -156.7135156 -0.681490E-05 0.804E-03 0.11 1.2 T 10 -156.7135270 -0.114079E-04 0.204E-03 0.10 4.8 T 11 -156.7135268 0.209447E-06 0.266E-03 0.10 3.7 T 12 -156.7135270 -0.226269E-06 0.996E-04 0.10 9.9 T 13 -156.7135271 -0.751819E-07 0.100E-03 0.10 9.9 T 14 -156.7135271 -0.276017E-07 0.396E-04 0.10 25.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.048 sec * total energy : -154.6294458 Eh change -0.2828462E-03 Eh gradient norm : 0.0091291 Eh/α predicted -0.3191945E-03 ( 12.85%) displ. norm : 0.5192621 α lambda -0.5196671E-03 maximum displ.: 0.2353319 α in ANC's #15, #6, #11, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.7183654 -0.156718E+03 0.114E-01 0.13 0.0 T 2 -156.7108549 0.751056E-02 0.471E-01 0.05 1.0 T 3 -156.7185762 -0.772130E-02 0.773E-02 0.11 1.0 T 4 -156.7184835 0.926501E-04 0.673E-02 0.09 1.0 T 5 -156.7182090 0.274547E-03 0.750E-02 0.14 1.0 T 6 -156.7186897 -0.480669E-03 0.257E-02 0.11 1.0 T 7 -156.7187316 -0.419390E-04 0.101E-02 0.11 1.0 T 8 -156.7187341 -0.247303E-05 0.736E-03 0.11 1.3 T 9 -156.7187347 -0.687148E-06 0.327E-03 0.11 3.0 T 10 -156.7187366 -0.189654E-05 0.135E-03 0.11 7.3 T 11 -156.7187367 -0.508365E-08 0.116E-03 0.11 8.5 T 12 -156.7187367 -0.473345E-07 0.542E-04 0.11 18.3 T 13 -156.7187367 -0.168468E-07 0.253E-04 0.11 39.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.047 sec * total energy : -154.6297890 Eh change -0.3432685E-03 Eh gradient norm : 0.0077770 Eh/α predicted -0.3298943E-03 ( -3.90%) displ. norm : 0.6085028 α lambda -0.4391739E-03 maximum displ.: 0.3084110 α in ANC's #6, #15, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.7118577 -0.156712E+03 0.191E-01 0.13 0.0 T 2 -156.7041039 0.775382E-02 0.741E-01 0.06 1.0 T 3 -156.7121778 -0.807395E-02 0.922E-02 0.13 1.0 T 4 -156.7117415 0.436316E-03 0.871E-02 0.09 1.0 T 5 -156.7114930 0.248464E-03 0.109E-01 0.15 1.0 T 6 -156.7122604 -0.767341E-03 0.490E-02 0.13 1.0 T 7 -156.7124522 -0.191820E-03 0.103E-02 0.12 1.0 T 8 -156.7124571 -0.492194E-05 0.765E-03 0.11 1.3 T 9 -156.7124571 0.959014E-08 0.334E-03 0.12 3.0 T 10 -156.7124587 -0.162307E-05 0.141E-03 0.11 7.0 T 11 -156.7124588 -0.145818E-07 0.989E-04 0.11 10.0 T 12 -156.7124588 -0.281003E-07 0.522E-04 0.11 19.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.050 sec * total energy : -154.6301020 Eh change -0.3129979E-03 Eh gradient norm : 0.0075932 Eh/α predicted -0.3008945E-03 ( -3.87%) displ. norm : 0.4775218 α lambda -0.5556538E-03 maximum displ.: 0.2012109 α in ANC's #15, #17, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.7145667 -0.156715E+03 0.176E-01 0.15 0.0 T 2 -156.7080646 0.650216E-02 0.660E-01 0.06 1.0 T 3 -156.7148936 -0.682903E-02 0.771E-02 0.13 1.0 T 4 -156.7147007 0.192958E-03 0.710E-02 0.10 1.0 T 5 -156.7144345 0.266184E-03 0.844E-02 0.14 1.0 T 6 -156.7150056 -0.571097E-03 0.342E-02 0.13 1.0 T 7 -156.7151075 -0.101973E-03 0.890E-03 0.12 1.1 T 8 -156.7151113 -0.380620E-05 0.425E-03 0.12 2.3 T 9 -156.7151125 -0.114439E-05 0.213E-03 0.12 4.7 T 10 -156.7151130 -0.560789E-06 0.772E-04 0.12 12.8 T 11 -156.7151131 -0.304755E-08 0.736E-04 0.12 13.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.047 sec * total energy : -154.6305446 Eh change -0.4425822E-03 Eh gradient norm : 0.0069938 Eh/α predicted -0.3411843E-03 ( -22.91%) displ. norm : 0.6664360 α lambda -0.6733525E-03 maximum displ.: 0.2973695 α in ANC's #15, #6, #17, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.7122530 -0.156712E+03 0.231E-01 0.17 0.0 T 2 -156.7029822 0.927087E-02 0.795E-01 0.06 1.0 T 3 -156.7129382 -0.995603E-02 0.103E-01 0.15 1.0 T 4 -156.7128148 0.123386E-03 0.888E-02 0.12 1.0 T 5 -156.7119461 0.868696E-03 0.115E-01 0.16 1.0 T 6 -156.7131217 -0.117556E-02 0.468E-02 0.15 1.0 T 7 -156.7132781 -0.156467E-03 0.116E-02 0.13 1.0 T 8 -156.7132879 -0.971972E-05 0.493E-03 0.13 2.0 T 9 -156.7132897 -0.187587E-05 0.282E-03 0.13 3.5 T 10 -156.7132902 -0.505097E-06 0.126E-03 0.13 7.9 T 11 -156.7132903 -0.227610E-07 0.856E-04 0.13 11.6 T 12 -156.7132903 -0.194121E-07 0.506E-04 0.13 19.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -154.6311407 Eh change -0.5960740E-03 Eh gradient norm : 0.0126539 Eh/α predicted -0.4862085E-03 ( -18.43%) displ. norm : 0.7265207 α lambda -0.1123712E-02 maximum displ.: 0.2933859 α in ANC's #17, #15, #18, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.7222507 -0.156722E+03 0.300E-01 0.18 0.0 T 2 -156.7117403 0.105104E-01 0.911E-01 0.08 1.0 T 3 -156.7235886 -0.118484E-01 0.111E-01 0.17 1.0 T 4 -156.7235544 0.342706E-04 0.931E-02 0.14 1.0 T 5 -156.7223028 0.125153E-02 0.117E-01 0.16 1.0 T 6 -156.7237368 -0.143395E-02 0.388E-02 0.15 1.0 T 7 -156.7238650 -0.128250E-03 0.136E-02 0.15 1.0 T 8 -156.7238765 -0.115060E-04 0.589E-03 0.15 1.7 T 9 -156.7238779 -0.137610E-05 0.328E-03 0.15 3.0 T 10 -156.7238781 -0.213593E-06 0.128E-03 0.15 7.7 T 11 -156.7238782 -0.524403E-07 0.715E-04 0.15 13.9 T 12 -156.7238782 -0.607452E-08 0.498E-04 0.15 19.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.049 sec * total energy : -154.6318070 Eh change -0.6663407E-03 Eh gradient norm : 0.0197619 Eh/α predicted -0.8584256E-03 ( 28.83%) displ. norm : 0.6693541 α lambda -0.9423791E-03 maximum displ.: 0.3139783 α in ANC's #15, #6, #11, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.7088223 -0.156709E+03 0.264E-01 0.18 0.0 T 2 -156.7026838 0.613852E-02 0.754E-01 0.11 1.0 T 3 -156.7097001 -0.701636E-02 0.822E-02 0.17 1.0 T 4 -156.7090174 0.682683E-03 0.107E-01 0.16 1.0 T 5 -156.7085592 0.458201E-03 0.109E-01 0.17 1.0 T 6 -156.7098948 -0.133555E-02 0.305E-02 0.16 1.0 T 7 -156.7099313 -0.364871E-04 0.820E-03 0.16 1.2 T 8 -156.7099354 -0.411127E-05 0.449E-03 0.16 2.2 T 9 -156.7099357 -0.328228E-06 0.212E-03 0.16 4.7 T 10 -156.7099358 -0.667800E-07 0.101E-03 0.16 9.8 T 11 -156.7099358 -0.148832E-07 0.662E-04 0.16 15.0 T 12 -156.7099358 -0.150344E-07 0.363E-04 0.16 27.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.047 sec * total energy : -154.6322546 Eh change -0.4475312E-03 Eh gradient norm : 0.0252485 Eh/α predicted -0.6823025E-03 ( 52.46%) displ. norm : 0.3253714 α lambda -0.1695819E-02 maximum displ.: 0.1063332 α in ANC's #17, #6, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.7082918 -0.156708E+03 0.957E-02 0.19 0.0 T 2 -156.7015101 0.678171E-02 0.251E-01 0.16 1.0 T 3 -156.7082298 -0.671962E-02 0.714E-02 0.17 1.0 T 4 -156.7086335 -0.403758E-03 0.491E-02 0.17 1.0 T 5 -156.7087018 -0.682602E-04 0.265E-02 0.18 1.0 T 6 -156.7087197 -0.179152E-04 0.119E-02 0.17 1.0 T 7 -156.7087202 -0.548455E-06 0.364E-03 0.17 2.7 T 8 -156.7087207 -0.445053E-06 0.210E-03 0.17 4.7 T 9 -156.7087207 -0.549869E-07 0.157E-03 0.17 6.3 T 10 -156.7087208 -0.551663E-07 0.628E-04 0.17 15.8 T 11 -156.7087208 -0.807586E-08 0.324E-04 0.17 30.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.049 sec * total energy : -154.6328823 Eh change -0.6277398E-03 Eh gradient norm : 0.0171467 Eh/α predicted -0.9376805E-03 ( 49.37%) displ. norm : 0.2979667 α lambda -0.9015955E-03 maximum displ.: 0.1037547 α in ANC's #17, #11, #15, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.7128363 -0.156713E+03 0.113E-01 0.19 0.0 T 2 -156.7118807 0.955616E-03 0.290E-01 0.16 1.0 T 3 -156.7130863 -0.120568E-02 0.367E-02 0.18 1.0 T 4 -156.7130749 0.114614E-04 0.380E-02 0.19 1.0 T 5 -156.7130623 0.126088E-04 0.250E-02 0.19 1.0 T 6 -156.7130680 -0.575955E-05 0.186E-02 0.18 1.0 T 7 -156.7131155 -0.474712E-04 0.559E-03 0.18 1.8 T 8 -156.7131173 -0.177802E-05 0.186E-03 0.18 5.3 T 9 -156.7131174 -0.104166E-06 0.686E-04 0.18 14.4 T 10 -156.7131174 -0.180702E-07 0.582E-04 0.18 17.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -154.6334264 Eh change -0.5440776E-03 Eh gradient norm : 0.0123453 Eh/α predicted -0.4908248E-03 ( -9.79%) displ. norm : 0.2320801 α lambda -0.4912142E-03 maximum displ.: 0.0752517 α in ANC's #30, #11, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.7174211 -0.156717E+03 0.848E-02 0.19 0.0 T 2 -156.7170312 0.389966E-03 0.195E-01 0.18 1.0 T 3 -156.7175427 -0.511573E-03 0.338E-02 0.19 1.0 T 4 -156.7175396 0.315378E-05 0.264E-02 0.19 1.0 T 5 -156.7175441 -0.448058E-05 0.130E-02 0.19 1.0 T 6 -156.7175449 -0.813700E-06 0.878E-03 0.19 1.1 T 7 -156.7175513 -0.639895E-05 0.490E-03 0.19 2.0 T 8 -156.7175541 -0.279199E-05 0.199E-03 0.19 5.0 T 9 -156.7175542 -0.137486E-06 0.733E-04 0.19 13.5 T 10 -156.7175542 -0.159766E-07 0.399E-04 0.19 24.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.048 sec * total energy : -154.6337433 Eh change -0.3168792E-03 Eh gradient norm : 0.0093691 Eh/α predicted -0.2588381E-03 ( -18.32%) displ. norm : 0.2339846 α lambda -0.4620114E-03 maximum displ.: 0.0744381 α in ANC's #7, #11, #30, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.7187089 -0.156719E+03 0.652E-02 0.20 0.0 T 2 -156.7185016 0.207324E-03 0.137E-01 0.19 1.0 T 3 -156.7187760 -0.274443E-03 0.273E-02 0.19 1.0 T 4 -156.7186775 0.985560E-04 0.370E-02 0.20 1.0 T 5 -156.7185892 0.882503E-04 0.385E-02 0.19 1.0 T 6 -156.7187868 -0.197558E-03 0.788E-03 0.20 1.3 T 7 -156.7187911 -0.435298E-05 0.387E-03 0.19 2.6 T 8 -156.7187912 -0.983877E-07 0.216E-03 0.19 4.6 T 9 -156.7187913 -0.389069E-07 0.715E-04 0.19 13.9 T 10 -156.7187913 -0.145601E-07 0.407E-04 0.19 24.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.049 sec * total energy : -154.6340532 Eh change -0.3099784E-03 Eh gradient norm : 0.0100379 Eh/α predicted -0.2436536E-03 ( -21.40%) displ. norm : 0.2728750 α lambda -0.4150831E-03 maximum displ.: 0.1117237 α in ANC's #7, #30, #28, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.7168415 -0.156717E+03 0.773E-02 0.20 0.0 T 2 -156.7161355 0.706051E-03 0.183E-01 0.21 1.0 T 3 -156.7168978 -0.762352E-03 0.333E-02 0.20 1.0 T 4 -156.7166030 0.294888E-03 0.561E-02 0.21 1.0 T 5 -156.7168895 -0.286581E-03 0.296E-02 0.20 1.0 T 6 -156.7169700 -0.804232E-04 0.804E-03 0.20 1.2 T 7 -156.7169714 -0.148070E-05 0.332E-03 0.20 3.0 T 8 -156.7169715 -0.546132E-07 0.160E-03 0.20 6.2 T 9 -156.7169715 -0.489422E-07 0.622E-04 0.20 15.9 T 10 -156.7169716 -0.923092E-08 0.368E-04 0.20 26.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.047 sec * total energy : -154.6342997 Eh change -0.2464857E-03 Eh gradient norm : 0.0066248 Eh/α predicted -0.2229965E-03 ( -9.53%) displ. norm : 0.2061877 α lambda -0.2433986E-03 maximum displ.: 0.0799256 α in ANC's #7, #6, #16, ... * RMSD in coord.: 0.8381617 α energy gain -0.7936279E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0210018364438064E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010364 0.010422 0.010655 0.010715 0.010891 0.011072 0.011215 0.011324 0.011484 0.011757 0.011857 Highest eigenvalues 2.120013 2.125376 2.142877 2.199177 2.211667 2.218523 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.7154844 -0.156715E+03 0.693E-02 0.20 0.0 T 2 -156.7148437 0.640696E-03 0.157E-01 0.21 1.0 T 3 -156.7155295 -0.685778E-03 0.323E-02 0.20 1.0 T 4 -156.7153355 0.194004E-03 0.501E-02 0.21 1.0 T 5 -156.7155463 -0.210874E-03 0.253E-02 0.20 1.0 T 6 -156.7156069 -0.605198E-04 0.632E-03 0.20 1.6 T 7 -156.7156085 -0.163531E-05 0.396E-03 0.20 2.5 T 8 -156.7156086 -0.108555E-06 0.126E-03 0.20 7.9 T 9 -156.7156086 -0.373880E-07 0.416E-04 0.20 23.8 T 10 -156.7156086 -0.266249E-08 0.308E-04 0.20 32.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.047 sec * total energy : -154.6344215 Eh change -0.1217850E-03 Eh gradient norm : 0.0058024 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0571392 α lambda -0.9742613E-04 maximum displ.: 0.0241431 α in ANC's #17, #8, #13, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.7164600 -0.156716E+03 0.215E-02 0.20 0.0 T 2 -156.7164338 0.262423E-04 0.439E-02 0.21 1.0 T 3 -156.7164568 -0.230609E-04 0.978E-03 0.20 1.0 T 4 -156.7164106 0.462478E-04 0.202E-02 0.21 1.0 T 5 -156.7164630 -0.523769E-04 0.301E-03 0.20 3.3 T 6 -156.7164635 -0.582678E-06 0.107E-03 0.20 9.3 T 7 -156.7164635 -0.774628E-08 0.485E-04 0.20 20.4 T 8 -156.7164635 -0.810530E-09 0.329E-04 0.20 30.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.049 sec * total energy : -154.6344930 Eh change -0.7152055E-04 Eh gradient norm : 0.0024225 Eh/α predicted -0.4915568E-04 ( -31.27%) displ. norm : 0.1072849 α lambda -0.8740836E-04 maximum displ.: 0.0412136 α in ANC's #8, #17, #21, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.7173512 -0.156717E+03 0.272E-02 0.20 0.0 T 2 -156.7172642 0.869935E-04 0.490E-02 0.21 1.0 T 3 -156.7173262 -0.619864E-04 0.183E-02 0.20 1.0 T 4 -156.7172971 0.290834E-04 0.238E-02 0.21 1.0 T 5 -156.7173584 -0.612934E-04 0.727E-03 0.20 1.4 T 6 -156.7173597 -0.127268E-05 0.225E-03 0.20 4.4 T 7 -156.7173597 -0.613179E-07 0.577E-04 0.20 17.2 T 8 -156.7173597 -0.621861E-08 0.392E-04 0.20 25.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.050 sec * total energy : -154.6345471 Eh change -0.5405212E-04 Eh gradient norm : 0.0021332 Eh/α predicted -0.4420876E-04 ( -18.21%) displ. norm : 0.0865429 α lambda -0.3633557E-04 maximum displ.: 0.0356472 α in ANC's #8, #21, #12, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.7172938 -0.156717E+03 0.193E-02 0.20 0.0 T 2 -156.7172518 0.420087E-04 0.354E-02 0.21 1.0 T 3 -156.7172827 -0.308958E-04 0.124E-02 0.20 1.0 T 4 -156.7172625 0.201573E-04 0.176E-02 0.21 1.0 T 5 -156.7172974 -0.348499E-04 0.337E-03 0.21 2.9 T 6 -156.7172979 -0.505208E-06 0.128E-03 0.21 7.7 T 7 -156.7172979 -0.236113E-07 0.550E-04 0.21 18.0 T 8 -156.7172979 -0.156172E-08 0.387E-04 0.21 25.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.048 sec * total energy : -154.6345731 Eh change -0.2602277E-04 Eh gradient norm : 0.0025477 Eh/α predicted -0.1830431E-04 ( -29.66%) displ. norm : 0.1220889 α lambda -0.3979242E-04 maximum displ.: 0.0541893 α in ANC's #8, #5, #12, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.7169011 -0.156717E+03 0.257E-02 0.21 0.0 T 2 -156.7168601 0.409418E-04 0.407E-02 0.21 1.0 T 3 -156.7168819 -0.217302E-04 0.164E-02 0.20 1.0 T 4 -156.7168261 0.557796E-04 0.253E-02 0.21 1.0 T 5 -156.7169056 -0.794977E-04 0.519E-03 0.21 1.9 T 6 -156.7169064 -0.857475E-06 0.190E-03 0.21 5.2 T 7 -156.7169065 -0.349984E-07 0.835E-04 0.21 11.9 T 8 -156.7169065 -0.113268E-07 0.473E-04 0.21 20.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346002 Eh change -0.2710993E-04 Eh gradient norm : 0.0019869 Eh/α predicted -0.2019535E-04 ( -25.51%) displ. norm : 0.1442587 α lambda -0.2547019E-04 maximum displ.: 0.0692326 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.7163587 -0.156716E+03 0.251E-02 0.21 0.0 T 2 -156.7163495 0.918856E-05 0.315E-02 0.21 1.0 T 3 -156.7163574 -0.793673E-05 0.147E-02 0.21 1.0 T 4 -156.7162969 0.604804E-04 0.232E-02 0.21 1.0 T 5 -156.7163555 -0.585943E-04 0.859E-03 0.21 1.2 T 6 -156.7163630 -0.749025E-05 0.200E-03 0.21 4.9 T 7 -156.7163633 -0.237826E-06 0.607E-04 0.21 16.3 T 8 -156.7163633 -0.182862E-08 0.457E-04 0.21 21.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346225 Eh change -0.2227341E-04 Eh gradient norm : 0.0016882 Eh/α predicted -0.1285300E-04 ( -42.29%) displ. norm : 0.0855269 α lambda -0.1660300E-04 maximum displ.: 0.0385724 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.7164369 -0.156716E+03 0.158E-02 0.21 0.0 T 2 -156.7164317 0.523849E-05 0.140E-02 0.21 1.0 T 3 -156.7164253 0.640242E-05 0.144E-02 0.21 1.0 T 4 -156.7164194 0.589194E-05 0.134E-02 0.21 1.0 T 5 -156.7164347 -0.152594E-04 0.762E-03 0.21 1.3 T 6 -156.7164398 -0.513242E-05 0.157E-03 0.21 6.3 T 7 -156.7164398 -0.366919E-07 0.662E-04 0.21 14.9 T 8 -156.7164398 -0.435170E-08 0.422E-04 0.21 23.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.047 sec * total energy : -154.6346403 Eh change -0.1776387E-04 Eh gradient norm : 0.0015938 Eh/α predicted -0.8328761E-05 ( -53.11%) displ. norm : 0.1635840 α lambda -0.2575075E-04 maximum displ.: 0.0778739 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.7166212 -0.156717E+03 0.264E-02 0.21 0.0 T 2 -156.7165797 0.415017E-04 0.312E-02 0.21 1.0 T 3 -156.7165940 -0.143144E-04 0.237E-02 0.21 1.0 T 4 -156.7165726 0.214730E-04 0.243E-02 0.21 1.0 T 5 -156.7166104 -0.378771E-04 0.138E-02 0.21 1.0 T 6 -156.7166308 -0.203782E-04 0.202E-03 0.21 4.9 T 7 -156.7166309 -0.117841E-06 0.128E-03 0.21 7.7 T 8 -156.7166309 -0.149780E-07 0.522E-04 0.21 19.0 T 9 -156.7166310 -0.371750E-08 0.236E-04 0.21 41.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346602 Eh change -0.1991060E-04 Eh gradient norm : 0.0018330 Eh/α predicted -0.1303092E-04 ( -34.55%) displ. norm : 0.1043757 α lambda -0.1263046E-04 maximum displ.: 0.0442707 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.7166470 -0.156717E+03 0.178E-02 0.21 0.0 T 2 -156.7166440 0.300413E-05 0.203E-02 0.21 1.0 T 3 -156.7166484 -0.446355E-05 0.998E-03 0.21 1.0 T 4 -156.7166409 0.750306E-05 0.112E-02 0.22 1.0 T 5 -156.7166435 -0.256350E-05 0.655E-03 0.21 1.5 T 6 -156.7166493 -0.580955E-05 0.189E-03 0.21 5.2 T 7 -156.7166496 -0.276149E-06 0.543E-04 0.21 18.2 T 8 -156.7166496 -0.222693E-08 0.419E-04 0.21 23.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346719 Eh change -0.1173872E-04 Eh gradient norm : 0.0012102 Eh/α predicted -0.6346099E-05 ( -45.94%) displ. norm : 0.0928023 α lambda -0.9932915E-05 maximum displ.: 0.0372875 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.7168728 -0.156717E+03 0.129E-02 0.21 0.0 T 2 -156.7168707 0.203679E-05 0.136E-02 0.21 1.0 T 3 -156.7168734 -0.269427E-05 0.869E-03 0.21 1.1 T 4 -156.7168719 0.150271E-05 0.802E-03 0.22 1.2 T 5 -156.7168707 0.119613E-05 0.502E-03 0.21 2.0 T 6 -156.7168741 -0.336074E-05 0.139E-03 0.21 7.1 T 7 -156.7168743 -0.191292E-06 0.538E-04 0.21 18.4 T 8 -156.7168743 -0.253954E-08 0.275E-04 0.21 35.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.047 sec * total energy : -154.6346817 Eh change -0.9760640E-05 Eh gradient norm : 0.0008979 Eh/α predicted -0.4986220E-05 ( -48.92%) displ. norm : 0.0892818 α lambda 0.1000124E-05 maximum displ.: 0.0359143 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.7170167 -0.156717E+03 0.124E-02 0.22 0.0 T 2 -156.7170148 0.187820E-05 0.132E-02 0.22 1.0 T 3 -156.7170174 -0.256003E-05 0.842E-03 0.22 1.2 T 4 -156.7170162 0.116771E-05 0.757E-03 0.22 1.3 T 5 -156.7170152 0.102085E-05 0.458E-03 0.21 2.2 T 6 -156.7170179 -0.271711E-05 0.140E-03 0.22 7.1 T 7 -156.7170181 -0.203639E-06 0.520E-04 0.22 19.0 T 8 -156.7170181 -0.289623E-08 0.267E-04 0.22 37.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346811 Eh change 0.5440613E-06 Eh gradient norm : 0.0018796 Eh/α predicted 0.4984198E-06 ( -8.39%) displ. norm : 0.0292781 α lambda -0.9217084E-05 maximum displ.: 0.0109543 α in ANC's #2, #6, #20, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.7170620 -0.156717E+03 0.920E-03 0.22 0.0 T 2 -156.7170603 0.169794E-05 0.128E-02 0.22 1.0 T 3 -156.7170614 -0.111343E-05 0.514E-03 0.22 1.9 T 4 -156.7170519 0.945806E-05 0.888E-03 0.21 1.1 T 5 -156.7170623 -0.103108E-04 0.199E-03 0.22 5.0 T 6 -156.7170625 -0.293718E-06 0.673E-04 0.22 14.7 T 7 -156.7170626 -0.116832E-07 0.210E-04 0.22 47.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.049 sec * total energy : -154.6346902 Eh change -0.9026863E-05 Eh gradient norm : 0.0009614 Eh/α predicted -0.4615476E-05 ( -48.87%) displ. norm : 0.0297337 α lambda 0.8463851E-06 maximum displ.: 0.0111499 α in ANC's #2, #6, #20, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.7170874 -0.156717E+03 0.931E-03 0.22 0.0 T 2 -156.7170856 0.183614E-05 0.130E-02 0.21 1.0 T 3 -156.7170868 -0.123117E-05 0.521E-03 0.22 1.9 T 4 -156.7170772 0.963334E-05 0.900E-03 0.21 1.1 T 5 -156.7170877 -0.105142E-04 0.207E-03 0.22 4.8 T 6 -156.7170880 -0.321316E-06 0.685E-04 0.22 14.5 T 7 -156.7170880 -0.126272E-07 0.221E-04 0.22 44.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346896 Eh change 0.5913155E-06 Eh gradient norm : 0.0014527 Eh/α predicted 0.4230165E-06 ( -28.46%) displ. norm : 0.0344619 α lambda -0.7596338E-05 maximum displ.: 0.0171412 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.7167493 -0.156717E+03 0.816E-03 0.22 0.0 T 2 -156.7167487 0.561426E-06 0.133E-02 0.22 1.0 T 3 -156.7167495 -0.790436E-06 0.333E-03 0.22 3.0 T 4 -156.7167489 0.571654E-06 0.371E-03 0.22 2.7 T 5 -156.7167490 -0.577017E-07 0.197E-03 0.22 5.0 T 6 -156.7167495 -0.530907E-06 0.622E-04 0.22 15.9 T 7 -156.7167495 -0.218832E-07 0.231E-04 0.22 43.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.048 sec * total energy : -154.6346979 Eh change -0.8304020E-05 Eh gradient norm : 0.0006524 Eh/α predicted -0.3800974E-05 ( -54.23%) displ. norm : 0.0996798 α lambda -0.8517051E-05 maximum displ.: 0.0483460 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.7166917 -0.156717E+03 0.139E-02 0.22 0.0 T 2 -156.7166908 0.900069E-06 0.163E-02 0.22 1.0 T 3 -156.7166919 -0.100703E-05 0.868E-03 0.22 1.1 T 4 -156.7166879 0.394834E-05 0.838E-03 0.22 1.2 T 5 -156.7166902 -0.227245E-05 0.390E-03 0.22 2.5 T 6 -156.7166922 -0.206163E-05 0.111E-03 0.22 8.9 T 7 -156.7166923 -0.105517E-06 0.305E-04 0.22 32.5 T 8 -156.7166923 -0.105547E-08 0.231E-04 0.22 42.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.048 sec * total energy : -154.6347072 Eh change -0.9289186E-05 Eh gradient norm : 0.0005546 Eh/α predicted -0.4277833E-05 ( -53.95%) displ. norm : 0.1558052 α lambda -0.8593760E-05 maximum displ.: 0.0799615 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.7166359 -0.156717E+03 0.207E-02 0.22 0.0 T 2 -156.7166313 0.465890E-05 0.239E-02 0.22 1.0 T 3 -156.7166319 -0.654767E-06 0.146E-02 0.22 1.0 T 4 -156.7165856 0.462745E-04 0.197E-02 0.21 1.0 T 5 -156.7166361 -0.504388E-04 0.362E-03 0.22 2.7 T 6 -156.7166372 -0.107689E-05 0.129E-03 0.22 7.7 T 7 -156.7166372 -0.430932E-07 0.423E-04 0.22 23.4 T 8 -156.7166372 -0.142950E-08 0.351E-04 0.22 28.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.047 sec * total energy : -154.6347172 Eh change -0.1001618E-04 Eh gradient norm : 0.0008419 Eh/α predicted -0.4343853E-05 ( -56.63%) displ. norm : 0.1794599 α lambda -0.8824273E-05 maximum displ.: 0.0900889 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.7166276 -0.156717E+03 0.232E-02 0.22 0.0 T 2 -156.7166135 0.140163E-04 0.235E-02 0.22 1.0 T 3 -156.7165987 0.148202E-04 0.219E-02 0.22 1.0 T 4 -156.7165559 0.428079E-04 0.243E-02 0.21 1.0 T 5 -156.7166288 -0.728653E-04 0.378E-03 0.22 2.6 T 6 -156.7166295 -0.772040E-06 0.130E-03 0.22 7.6 T 7 -156.7166296 -0.211461E-07 0.506E-04 0.22 19.6 T 8 -156.7166296 -0.162086E-08 0.465E-04 0.22 21.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.048 sec * total energy : -154.6347282 Eh change -0.1100925E-04 Eh gradient norm : 0.0007446 Eh/α predicted -0.4478236E-05 ( -59.32%) displ. norm : 0.2298638 α lambda -0.1094286E-04 maximum displ.: 0.1178108 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.7167967 -0.156717E+03 0.299E-02 0.22 0.0 T 2 -156.7167709 0.258020E-04 0.277E-02 0.22 1.0 T 3 -156.7167142 0.566527E-04 0.318E-02 0.22 1.0 T 4 -156.7167010 0.132285E-04 0.291E-02 0.21 1.0 T 5 -156.7167991 -0.980754E-04 0.402E-03 0.22 2.5 T 6 -156.7167998 -0.701024E-06 0.146E-03 0.22 6.8 T 7 -156.7167998 -0.986844E-08 0.564E-04 0.22 17.5 T 8 -156.7167998 -0.556909E-08 0.511E-04 0.22 19.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.048 sec * total energy : -154.6347412 Eh change -0.1305234E-04 Eh gradient norm : 0.0005497 Eh/α predicted -0.5603031E-05 ( -57.07%) displ. norm : 0.2147446 α lambda -0.9708894E-05 maximum displ.: 0.1089102 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.7168395 -0.156717E+03 0.282E-02 0.22 0.0 T 2 -156.7168030 0.364660E-04 0.259E-02 0.22 1.0 T 3 -156.7167183 0.847012E-04 0.335E-02 0.22 1.0 T 4 -156.7167954 -0.770980E-04 0.231E-02 0.22 1.0 T 5 -156.7168427 -0.473311E-04 0.336E-03 0.22 2.9 T 6 -156.7168432 -0.424470E-06 0.122E-03 0.22 8.1 T 7 -156.7168432 -0.187752E-07 0.578E-04 0.22 17.1 T 8 -156.7168432 -0.437223E-08 0.574E-04 0.22 17.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.047 sec * total energy : -154.6347533 Eh change -0.1206481E-04 Eh gradient norm : 0.0005969 Eh/α predicted -0.4956299E-05 ( -58.92%) displ. norm : 0.2534385 α lambda -0.1140577E-04 maximum displ.: 0.1311420 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.7169497 -0.156717E+03 0.333E-02 0.22 0.0 T 2 -156.7169076 0.421547E-04 0.285E-02 0.22 1.0 T 3 -156.7167525 0.155110E-03 0.417E-02 0.22 1.0 T 4 -156.7168990 -0.146577E-03 0.260E-02 0.22 1.0 T 5 -156.7169539 -0.548622E-04 0.594E-03 0.22 1.7 T 6 -156.7169549 -0.100645E-05 0.144E-03 0.22 6.9 T 7 -156.7169550 -0.673876E-07 0.649E-04 0.22 15.2 T 8 -156.7169550 -0.685358E-08 0.567E-04 0.22 17.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.049 sec * total energy : -154.6347664 Eh change -0.1312440E-04 Eh gradient norm : 0.0006825 Eh/α predicted -0.5869300E-05 ( -55.28%) displ. norm : 0.2223380 α lambda -0.8588232E-05 maximum displ.: 0.1168856 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.7168118 -0.156717E+03 0.300E-02 0.22 0.0 T 2 -156.7167543 0.575188E-04 0.286E-02 0.22 1.0 T 3 -156.7166587 0.955845E-04 0.365E-02 0.22 1.0 T 4 -156.7167804 -0.121747E-03 0.228E-02 0.22 1.0 T 5 -156.7168170 -0.365400E-04 0.798E-03 0.22 1.2 T 6 -156.7168185 -0.155286E-05 0.155E-03 0.22 6.4 T 7 -156.7168186 -0.848890E-07 0.732E-04 0.22 13.5 T 8 -156.7168186 -0.367515E-08 0.617E-04 0.22 16.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.048 sec * total energy : -154.6347757 Eh change -0.9310205E-05 Eh gradient norm : 0.0005928 Eh/α predicted -0.4390622E-05 ( -52.84%) displ. norm : 0.1668413 α lambda -0.5699843E-05 maximum displ.: 0.0911074 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.7169268 -0.156717E+03 0.226E-02 0.22 0.0 T 2 -156.7169005 0.262616E-04 0.215E-02 0.22 1.0 T 3 -156.7168605 0.400659E-04 0.256E-02 0.22 1.0 T 4 -156.7168961 -0.356233E-04 0.199E-02 0.22 1.0 T 5 -156.7169287 -0.326610E-04 0.701E-03 0.22 1.4 T 6 -156.7169308 -0.208903E-05 0.130E-03 0.22 7.6 T 7 -156.7169309 -0.488649E-07 0.603E-04 0.22 16.4 T 8 -156.7169309 -0.975177E-09 0.491E-04 0.22 20.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.047 sec * total energy : -154.6347820 Eh change -0.6294207E-05 Eh gradient norm : 0.0003354 Eh/α predicted -0.2887212E-05 ( -54.13%) displ. norm : 0.1218397 α lambda -0.4072461E-05 maximum displ.: 0.0668712 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.7169216 -0.156717E+03 0.167E-02 0.22 0.0 T 2 -156.7169093 0.122786E-04 0.152E-02 0.22 1.0 T 3 -156.7168844 0.249008E-04 0.194E-02 0.22 1.0 T 4 -156.7169050 -0.205934E-04 0.140E-02 0.22 1.0 T 5 -156.7169225 -0.174916E-04 0.580E-03 0.22 1.7 T 6 -156.7169239 -0.135374E-05 0.102E-03 0.22 9.7 T 7 -156.7169239 -0.368567E-07 0.466E-04 0.22 21.3 T 8 -156.7169239 -0.358085E-09 0.392E-04 0.22 25.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.049 sec * total energy : -154.6347870 Eh change -0.4932876E-05 Eh gradient norm : 0.0002844 Eh/α predicted -0.2052137E-05 ( -58.40%) displ. norm : 0.1431864 α lambda -0.4878470E-05 maximum displ.: 0.0789696 α in ANC's #5, #2, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 89 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0622006 Eh -39.0315 kcal/mol total RMSD : 2.2461811 a0 1.1886 Å total power (kW/mol): -1.8349180 (step) -10.3142 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.833 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.530 sec ( 3.346%) ANC generation ... 0 min, 0.031 sec ( 0.194%) coordinate transformation ... 0 min, 0.007 sec ( 0.045%) single point calculation ... 0 min, 15.118 sec ( 95.481%) optimization log ... 0 min, 0.031 sec ( 0.197%) hessian update ... 0 min, 0.005 sec ( 0.034%) rational function ... 0 min, 0.018 sec ( 0.117%) ================ final structure: ================ 102 xtb: 6.5.1 (b24c23e) N -3.07491060517165 0.36691377196162 4.41407082261054 Mo -3.68295445308987 2.20486554716978 4.20976131316582 N -4.67125596830087 2.19028058027999 5.89742187656337 C -3.98579352039315 2.31972927652690 7.17613703405755 C -2.65065516842529 1.59495110602348 7.08168351740854 N -1.96220570539282 2.03069301189565 5.85932764574264 C -1.01976153868011 0.98745847883766 5.44256931508269 C -1.84122179315512 -0.19256629964107 4.88776778147772 C -1.31183412426830 3.32905931086165 6.07536150999213 C -1.66245528927829 4.23217798902354 4.87971783660367 N -3.06681614149003 4.07024910811291 4.56528539688744 H -1.27992989038924 -0.69193831827619 4.08323829224128 H -2.02985453975885 -0.94892819804179 5.66678246894771 H -0.37332364726222 1.39615106578054 4.66503966970529 H -0.39536404193140 0.66664863320324 6.28547244555849 H -1.40980190989678 5.27047612325167 5.11742482738766 H -1.04646117436254 3.92565759932568 4.03413918686044 H -1.70080014618780 3.78585245796403 6.98725559490527 H -0.22830611356883 3.22243344593555 6.17495120666280 H -4.57794109032690 1.87650266473016 7.98490614977951 H -3.82374690821826 3.37452148502364 7.43319991033412 H -2.85251744776140 0.52451168469737 7.01783295329733 H -2.03037046379448 1.78220119319186 7.96600237006527 C -4.21513705055795 -0.47548255460285 4.26065702677349 C -4.14370490604345 -1.57541567287721 3.18190918449569 C -3.98496724948843 -1.04859674636490 1.75838969700332 O -5.08204562430231 -0.19221177975265 1.38777507531227 C -4.72729224291837 0.86447846919632 0.56191767626933 C -5.21896585306227 0.96909387307171 -0.72722969333205 C -4.86607966582253 2.08450743159505 -1.48077591685072 N -4.05014915621623 3.03167338769499 -1.06259944807311 C -3.52663929347303 2.92125726802346 0.15859307485250 C -2.53119729418479 3.84631694640370 0.61201384675068 C -1.81316963596763 3.56639375292450 1.72674025289479 C -2.10311712926913 2.40822605570623 2.54645612973735 N -3.25224388844337 1.72104823298566 2.24087132442949 C -3.84615692552313 1.85670167748084 1.03197074308750 C -3.87883909893528 5.15313233701518 5.09152209600749 C -4.99807054105091 5.64233918857115 4.15656372985054 C -4.51998494761110 5.85114737104025 2.71282605134811 O -5.28442950331119 5.08466281907746 1.78868939890747 C -6.53666893439258 5.49751976880819 1.40786119331343 C -7.01493138037748 6.79254300609854 1.48916989998498 C -8.25532074225087 7.08567260233688 0.92735142457726 N -9.00301653802609 6.22152522444891 0.27840351616866 C -8.57331699843379 4.94971638741793 0.20141214800266 C -9.32791266476740 4.00198908310245 -0.52224495412192 C -8.89479143272295 2.69433421586312 -0.54502115006024 C -7.78058777376285 2.34788192663777 0.21083243296038 N -7.01556577179921 3.20622169294329 0.86450630962843 C -7.37107175307009 4.50985599690260 0.81739170268285 C -6.07072639892764 1.90419424758757 6.10562348264047 C -6.84093688937891 3.08704493217564 6.74793619068239 C -8.10857866078616 3.40499191969457 5.97053589839823 O -7.73838585029889 3.84674855439783 4.65990530485714 C -8.74419911767693 3.63577178676062 3.71342555742806 C -9.61328084294731 4.66718799591199 3.37678778354472 C -10.61969150711395 4.40803738504730 2.46342532843456 N -10.81816698679552 3.23021834243594 1.89644318663403 C -9.99057010513094 2.21559985949664 2.22200773125733 C -10.19005501880292 0.94711785376677 1.65645740699899 C -9.34243004615400 -0.09227498015400 2.02144149179804 C -8.30948222409783 0.16317808322081 2.90321925975283 N -8.06678105937695 1.35015305023441 3.45724760069616 C -8.90535616331506 2.36748244684164 3.13165127872624 H -4.46202889959263 -0.97164472854763 5.21967551032738 H -5.04269312229990 0.20041664116218 3.99574222800170 H -3.30042086064202 -2.23714905442671 3.38369380009647 H -5.06359479353981 -2.16004250090817 3.23956319013374 H -3.97392994614796 -1.89116755821866 1.05452637175988 H -3.04494231311145 -0.49791142503116 1.66587449487777 H -5.86846420335910 0.20878190798291 -1.13331786020410 H -5.25224571941057 2.21314250016879 -2.48307622582147 H -2.29798921000010 4.68586487271328 -0.02417849144515 H -0.95046076692566 4.17847958408794 1.95706811903042 H -1.22565859171841 1.78164408898563 2.74781260362219 H -3.23467169707830 6.01675073678550 5.29561690844075 H -4.36298658719271 4.87572091814216 6.03948723092118 H -5.39513465870046 6.57280419202076 4.56599197388058 H -5.81635801426952 4.92124055985425 4.15008392838295 H -3.50877958968815 5.44620324001974 2.59726993984973 H -4.51284596360315 6.90522932756952 2.42534408634227 H -6.44873078536765 7.58177920505099 1.95570653689321 H -8.65309853370807 8.08993149251070 0.98388268111710 H -10.22253406095009 4.32283927917039 -1.03005066891610 H -9.43150778476033 1.93555623118087 -1.09177773390094 H -7.48619473050318 1.31022677364078 0.30537856733552 H -6.18081897877462 1.02121251247238 6.75705090057769 H -6.54654705158279 1.66584577289441 5.15336315006205 H -6.21190634808653 3.97817953174243 6.73133178908450 H -7.11485058961908 2.87481761885383 7.78051671233397 H -8.68604015275337 4.19915607521315 6.46205353713523 H -8.74305368780833 2.51390764862028 5.88652446525872 H -9.49541837200298 5.64315834761381 3.82200424362997 H -11.31151299863713 5.18425704025032 2.16656102963282 H -11.00670337524816 0.80193610903472 0.96754804427158 H -9.47439056181368 -1.08311977938784 1.61525339131393 H -7.61608665896241 -0.61842106389767 3.19367571194346 N -5.56463841785883 2.58805334918121 3.08485953982133 H -5.46674719534506 3.29548250159176 2.35038554383656 H -6.40142596690365 2.84623566626013 3.60647774589351 H -5.85765126072855 1.77235222924457 2.55404260301369 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9467 N1-C8=1.4351 N1-C24=1.4259 Mo2-N1=1.9467 Mo2-N3=1.9558 Mo2-N6=2.3901 Mo2-N11=1.9964 Mo2-C24=2.7331 Mo2-C35=2.3030 Mo2-N36=2.0727 Mo2-N99=2.2255 N3-Mo2=1.9558 N3-C4=1.4566 N3-C52=1.4435 C4-N3=1.4566 C4-C5=1.5221 C4-H20=1.0960 C4-H21=1.0977 C5-C4=1.5221 C5-N6=1.4690 C5-H22=1.0912 C5-H23=1.0963 N6-Mo2=2.3901 N6-C5=1.4690 N6-C7=1.4664 N6-C9=1.4681 C7-N6=1.4664 C7-C8=1.5411 C7-H14=1.0906 C7-H15=1.0969 C8-N1=1.4351 C8-C7=1.5411 C8-H12=1.1008 C8-H13=1.1021 C9-N6=1.4681 C9-C10=1.5389 C9-H18=1.0916 C9-H19=1.0933 C10-C9=1.5389 C10-N11=1.4482 C10-H16=1.0947 C10-H17=1.0901 N11-Mo2=1.9964 N11-C10=1.4482 N11-C38=1.4522 H12-C8=1.1008 H13-C8=1.1021 H14-C7=1.0906 H15-C7=1.0969 H16-C10=1.0947 H17-C10=1.0901 H18-C9=1.0916 H19-C9=1.0933 H20-C4=1.0960 H21-C4=1.0977 H22-C5=1.0912 H23-C5=1.0963 C24-N1=1.4259 C24-Mo2=2.7331 C24-C25=1.5423 C24-H66=1.1076 C24-H67=1.1008 C25-C24=1.5423 C25-C26=1.5262 C25-H68=1.0908 C25-H69=1.0915 C26-C25=1.5262 C26-O27=1.4403 C26-H70=1.0979 C26-H71=1.0934 O27-C26=1.4403 O27-C28=1.3873 C28-O27=1.3873 C28-C29=1.3837 C28-C37=1.4078 C29-C28=1.3837 C29-C30=1.3916 C29-H72=1.0793 C30-C29=1.3916 C30-N31=1.3182 C30-H73=1.0818 N31-C30=1.3182 N31-C32=1.3333 C32-N31=1.3333 C32-C33=1.4326 C32-C37=1.4136 C33-C32=1.4326 C33-C34=1.3552 C33-H74=1.0789 C34-C33=1.3552 C34-C35=1.4482 C34-H75=1.0826 C35-Mo2=2.3030 C35-C34=1.4482 C35-N36=1.3733 C35-H76=1.0969 N36-Mo2=2.0727 N36-C35=1.3733 N36-C37=1.3537 C37-C28=1.4078 C37-C32=1.4136 C37-N36=1.3537 C38-N11=1.4522 C38-C39=1.5382 C38-H77=1.0966 C38-H78=1.1000 C39-C38=1.5382 C39-C40=1.5351 C39-H79=1.0914 C39-H80=1.0907 C40-C39=1.5351 C40-O41=1.4233 C40-H81=1.0954 C40-H82=1.0926 O41-C40=1.4233 O41-C42=1.3724 C42-O41=1.3724 C42-C43=1.3829 C42-C51=1.4214 C43-C42=1.3829 C43-C44=1.3929 C43-H83=1.0776 C44-C43=1.3929 C44-N45=1.3141 C44-H84=1.0816 N45-C44=1.3141 N45-C46=1.3446 C46-N45=1.3446 C46-C47=1.4111 C46-C51=1.4207 C47-C46=1.4111 C47-C48=1.3777 C47-H85=1.0776 C48-C47=1.3777 C48-C49=1.3902 C48-H86=1.0783 C49-C48=1.3902 C49-N50=1.3226 C49-H87=1.0827 N50-C49=1.3226 N50-C51=1.3521 C51-C42=1.4214 C51-C46=1.4207 C51-N50=1.3521 C52-N3=1.4435 C52-C53=1.5508 C52-H88=1.1028 C52-H89=1.0909 C53-C52=1.5508 C53-C54=1.5206 C53-H90=1.0909 C53-H91=1.0892 C54-C53=1.5206 C54-O55=1.4318 C54-H92=1.0981 C54-H93=1.0971 O55-C54=1.4318 O55-C56=1.3971 C56-O55=1.3971 C56-C57=1.3901 C56-C65=1.4046 C57-C56=1.3901 C57-C58=1.3836 C57-H94=1.0792 C58-C57=1.3836 C58-N59=1.3222 C58-H95=1.0813 N59-C58=1.3222 N59-C60=1.3492 C60-N59=1.3492 C60-C61=1.4031 C60-C65=1.4242 C61-C60=1.4031 C61-C62=1.3900 C61-H96=1.0782 C62-C61=1.3900 C62-C63=1.3819 C62-H97=1.0790 C63-C62=1.3819 C63-N64=1.3322 C63-H98=1.0845 N64-C63=1.3322 N64-C65=1.3580 C65-C56=1.4046 C65-C60=1.4242 C65-N64=1.3580 H66-C24=1.1076 H67-C24=1.1008 H68-C25=1.0908 H69-C25=1.0915 H70-C26=1.0979 H71-C26=1.0934 H72-C29=1.0793 H73-C30=1.0818 H74-C33=1.0789 H75-C34=1.0826 H76-C35=1.0969 H77-C38=1.0966 H78-C38=1.1000 H79-C39=1.0914 H80-C39=1.0907 H81-C40=1.0954 H82-C40=1.0926 H83-C43=1.0776 H84-C44=1.0816 H85-C47=1.0776 H86-C48=1.0783 H87-C49=1.0827 H88-C52=1.1028 H89-C52=1.0909 H90-C53=1.0909 H91-C53=1.0892 H92-C54=1.0981 H93-C54=1.0971 H94-C57=1.0792 H95-C58=1.0813 H96-C61=1.0782 H97-C62=1.0790 H98-C63=1.0845 N99-Mo2=2.2255 N99-H100=1.0244 N99-H101=1.0193 N99-H102=1.0164 H100-N99=1.0244 H101-N99=1.0193 H102-N99=1.0164 C H Rav=1.0906 sigma=0.0080 Rmin=1.0776 Rmax=1.1076 45 C C Rav=1.4407 sigma=0.0644 Rmin=1.3552 Rmax=1.5508 30 N H Rav=1.0200 sigma=0.0033 Rmin=1.0164 Rmax=1.0244 3 N C Rav=1.3876 sigma=0.0579 Rmin=1.3141 Rmax=1.4690 21 O C Rav=1.4087 sigma=0.0247 Rmin=1.3724 Rmax=1.4403 6 Mo C Rav=2.5181 sigma=0.2151 Rmin=2.3030 Rmax=2.7331 2 Mo N Rav=2.0979 sigma=0.1611 Rmin=1.9467 Rmax=2.3901 6 selected bond angles (degree) -------------------- C8-N1-Mo2=132.16 C24-N1-Mo2=107.26 C24-N1-C8=119.51 N3-Mo2-N1= 93.45 N6-Mo2-N1= 68.52 N6-Mo2-N3= 76.57 N11-Mo2-N1=140.09 N11-Mo2-N3= 90.53 N11-Mo2-N6= 73.92 C24-Mo2-N1= 29.88 C24-Mo2-N3= 83.01 C24-Mo2-N6= 93.20 C24-Mo2-N11=166.68 C35-Mo2-N1= 86.84 C35-Mo2-N3=166.05 C35-Mo2-N6= 90.63 C35-Mo2-N11= 80.47 C35-Mo2-C24=103.51 N36-Mo2-N1= 79.30 N36-Mo2-N3=157.36 N36-Mo2-N6=119.27 N36-Mo2-N11=108.85 N36-Mo2-C24= 80.17 N36-Mo2-C35= 36.10 N99-Mo2-N1=118.67 N99-Mo2-N3= 90.58 N99-Mo2-N6=165.96 N99-Mo2-N11=100.96 N99-Mo2-C24= 90.78 N99-Mo2-C35=101.52 N99-Mo2-N36= 74.68 C4-N3-Mo2=121.27 C52-N3-Mo2=128.01 C52-N3-C4=110.32 C5-C4-N3=108.42 H20-C4-N3=110.95 H20-C4-C5=109.10 H21-C4-N3=111.13 H21-C4-C5=110.04 H21-C4-H20=107.19 N6-C5-C4=108.75 H22-C5-C4=107.97 H22-C5-N6=109.21 H23-C5-C4=111.40 H23-C5-N6=110.82 H23-C5-H22=108.63 C5-N6-Mo2=104.98 C7-N6-Mo2=108.57 C7-N6-C5=109.07 C9-N6-Mo2=110.86 C9-N6-C5=110.33 C9-N6-C7=112.72 C8-C7-N6=107.73 H14-C7-N6=108.48 H14-C7-C8=110.26 H15-C7-N6=110.83 H15-C7-C8=110.86 H15-C7-H14=108.66 C7-C8-N1=106.17 H12-C8-N1=111.96 H12-C8-C7=109.80 H13-C8-N1=110.72 H13-C8-C7=111.24 H13-C8-H12=107.01 C10-C9-N6=107.68 H18-C9-N6=109.58 H18-C9-C10=108.80 H19-C9-N6=111.48 H19-C9-C10=110.72 H19-C9-H18=108.53 N11-C10-C9=108.91 H16-C10-C9=109.59 H16-C10-N11=112.15 H17-C10-C9=107.99 H17-C10-N11=110.37 H17-C10-H16=107.74 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.74 N3-Mo2-N1-C24= 69.52 N6-Mo2-N1-C8=335.85 N6-Mo2-N1-C24=143.63 N11-Mo2-N1-C8=356.71 N11-Mo2-N1-C24=164.49 C24-Mo2-N1-C8=192.22 C35-Mo2-N1-C8= 67.78 C35-Mo2-N1-C24=235.55 N36-Mo2-N1-C8=103.38 N36-Mo2-N1-C24=271.15 N99-Mo2-N1-C8=169.19 N99-Mo2-N1-C24=336.96 C4-N3-Mo2-N1= 77.38 C4-N3-Mo2-N6= 10.42 C4-N3-Mo2-N11=297.10 C4-N3-Mo2-C24=105.42 C4-N3-Mo2-C35=346.58 C4-N3-Mo2-N36=147.60 C4-N3-Mo2-N99=196.14 C52-N3-Mo2-N1=265.37 C52-N3-Mo2-N6=198.42 C52-N3-Mo2-N11=125.10 C52-N3-Mo2-C24=293.42 C52-N3-Mo2-C35=174.57 C52-N3-Mo2-N36=335.59 C52-N3-Mo2-N99= 24.14 C5-C4-N3-Mo2=324.14 C5-C4-N3-C52=137.43 H20-C4-N3-Mo2=204.36 H20-C4-N3-C52= 17.65 H21-C4-N3-Mo2= 85.20 H21-C4-N3-C52=258.48 N6-C5-C4-N3= 49.36 N6-C5-C4-H20=170.30 N6-C5-C4-H21=287.63 H22-C5-C4-N3=290.98 H22-C5-C4-H20= 51.92 H22-C5-C4-H21=169.25 H23-C5-C4-N3=171.78 H23-C5-C4-H20=292.72 H23-C5-C4-H21= 50.06 C5-N6-Mo2-N1=278.08 C5-N6-Mo2-N3= 17.32 C5-N6-Mo2-N11=111.83 C5-N6-Mo2-C24=295.29 C5-N6-Mo2-C35=191.72 C5-N6-Mo2-N36=214.77 C5-N6-Mo2-N99= 41.56 C7-N6-Mo2-N1= 34.61 C7-N6-Mo2-N3=133.84 C7-N6-Mo2-N11=228.36 C7-N6-Mo2-C24= 51.82 C7-N6-Mo2-C35=308.25 C7-N6-Mo2-N36=331.30 C7-N6-Mo2-N99=158.08 C9-N6-Mo2-N1=158.94 C9-N6-Mo2-N3=258.18 C9-N6-Mo2-N11=352.70 C9-N6-Mo2-C24=176.16 C9-N6-Mo2-C35= 72.59 C9-N6-Mo2-N36= 95.64 C9-N6-Mo2-N99=282.42 Mo2-N6-C5-C4=320.57 Mo2-N6-C5-H22= 78.16 Mo2-N6-C5-H23=197.79 C7-N6-C5-C4=204.38 C7-N6-C5-H22=321.98 C7-N6-C5-H23= 81.61 C9-N6-C5-C4= 80.05 C9-N6-C5-H22=197.65 C9-N6-C5-H23=317.28 C8-C7-N6-Mo2=318.22 C8-C7-N6-C5= 72.09 C8-C7-N6-C9=195.00 H14-C7-N6-Mo2= 77.57 H14-C7-N6-C5=191.44 H14-C7-N6-C9=314.35 H15-C7-N6-Mo2=196.79 H15-C7-N6-C5=310.65 H15-C7-N6-C9= 73.56 C7-C8-N1-Mo2= 7.60 C7-C8-N1-C24=201.04 H12-C8-N1-Mo2=247.79 H12-C8-N1-C24= 81.23 H13-C8-N1-Mo2=128.46 H13-C8-N1-C24=321.90 N1-C8-C7-N6= 26.19 N1-C8-C7-H14=267.98 N1-C8-C7-H15=147.61 H12-C8-C7-N6=147.41 H12-C8-C7-H14= 29.20 H12-C8-C7-H15=268.82 H13-C8-C7-N6=265.67 H13-C8-C7-H14=147.46 H13-C8-C7-H15= 27.08 C10-C9-N6-Mo2=342.95 C10-C9-N6-C5=227.09 C10-C9-N6-C7=104.89 H18-C9-N6-Mo2=101.15 H18-C9-N6-C5=345.28 H18-C9-N6-C7=223.08 H19-C9-N6-Mo2=221.32 H19-C9-N6-C5=105.45 H19-C9-N6-C7=343.25 N11-C10-C9-N6= 43.04 N11-C10-C9-H18=284.34 N11-C10-C9-H19=165.14 H16-C10-C9-N6=166.05 H16-C10-C9-H18= 47.36 H16-C10-C9-H19=288.16 H17-C10-C9-N6=283.16 H17-C10-C9-H18=164.46 H17-C10-C9-H19= 45.27 CMA Distance (Angstroems) --------------------------- R(CMA): 4.7269 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 269 : : # shells 157 : : # electrons 283 : : 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 -156.7169239 -0.156717E+03 0.113E-04 0.22 0.0 T 2 -156.7169239 0.936751E-09 0.239E-04 0.22 41.3 T 3 -156.7169239 -0.138064E-08 0.546E-05 0.22 181.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7657302 -20.8366 ... ... ... ... 136 2.0000 -0.3972604 -10.8100 137 2.0000 -0.3914519 -10.6519 138 2.0000 -0.3905527 -10.6275 139 2.0000 -0.3861199 -10.5069 140 2.0000 -0.3826297 -10.4119 141 2.0000 -0.3633518 -9.8873 142 0.9852 -0.3168576 -8.6221 (HOMO) 143 0.0145 -0.3088613 -8.4045 (LUMO) 144 0.0002 -0.3048100 -8.2943 145 -0.2911119 -7.9216 146 -0.2842227 -7.7341 147 -0.2707231 -7.3667 ... ... ... 269 2.2252345 60.5517 ------------------------------------------------------------- HL-Gap 0.0079963 Eh 0.2176 eV Fermi-level -0.3264855 Eh -8.8841 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.089%) Dispersion ... 0 min, 0.001 sec ( 1.473%) classical contributions ... 0 min, 0.000 sec ( 0.204%) integral evaluation ... 0 min, 0.011 sec ( 11.829%) iterations ... 0 min, 0.030 sec ( 32.106%) molecular gradient ... 0 min, 0.048 sec ( 51.337%) printout ... 0 min, 0.001 sec ( 0.932%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.634786961765 Eh :: :: total w/o Gsasa/hb -154.599071844279 Eh :: :: gradient norm 0.000284035127 Eh/a0 :: :: HOMO-LUMO gap 0.217591401536 eV :: ::.................................................:: :: SCC energy -156.716923895233 Eh :: :: -> isotropic ES 0.252946315576 Eh :: :: -> anisotropic ES -0.001429051834 Eh :: :: -> anisotropic XC 0.086874517151 Eh :: :: -> dispersion -0.179447490579 Eh :: :: -> Gsolv -0.122759538621 Eh :: :: -> Gelec -0.087044421135 Eh :: :: -> Gsasa -0.040238997358 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.067747160050 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00028 estimated CPU time 38.14 min estimated wall time 4.77 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -8.70 16.45 21.48 37.87 44.27 52.93 eigval : 56.55 67.52 68.88 71.69 77.23 84.94 eigval : 94.95 96.21 106.13 109.86 111.15 118.56 eigval : 124.54 133.38 140.23 150.82 154.17 162.63 eigval : 170.63 178.34 181.46 187.24 189.05 192.55 eigval : 201.25 212.12 214.88 218.88 235.26 239.74 eigval : 242.69 248.50 261.56 262.98 270.35 278.36 eigval : 282.73 296.54 297.32 308.29 309.72 316.35 eigval : 327.00 333.93 349.14 358.61 373.39 376.01 eigval : 388.84 392.42 394.94 410.33 417.51 422.76 eigval : 428.42 437.90 448.04 452.61 460.77 466.14 eigval : 471.63 474.38 477.94 483.15 489.87 492.65 eigval : 513.27 517.53 519.26 525.81 529.72 534.66 eigval : 541.82 543.96 548.57 557.87 560.09 571.07 eigval : 575.90 581.92 589.66 601.55 604.25 612.41 eigval : 620.89 634.58 639.90 715.55 718.86 723.17 eigval : 731.94 735.38 743.46 764.38 773.41 778.81 eigval : 784.26 785.64 798.45 801.05 803.53 804.79 eigval : 809.57 810.83 818.72 833.74 836.01 856.79 eigval : 862.07 864.24 870.49 870.94 871.94 878.29 eigval : 879.22 880.21 882.23 886.50 890.18 895.74 eigval : 896.96 904.27 912.55 915.67 930.84 949.62 eigval : 961.85 966.49 973.73 978.14 1003.57 1017.80 eigval : 1022.02 1026.09 1033.52 1035.55 1040.52 1048.79 eigval : 1054.85 1057.07 1060.57 1064.24 1072.57 1083.40 eigval : 1087.03 1088.54 1090.96 1093.14 1096.37 1099.30 eigval : 1101.82 1103.40 1109.82 1117.83 1120.47 1121.26 eigval : 1130.78 1138.02 1140.39 1141.08 1154.08 1169.98 eigval : 1171.50 1176.67 1189.43 1193.05 1198.27 1203.91 eigval : 1206.51 1210.53 1213.89 1216.12 1220.60 1220.91 eigval : 1227.37 1230.97 1231.49 1233.76 1237.94 1238.73 eigval : 1243.73 1245.14 1248.68 1251.50 1251.68 1267.83 eigval : 1296.55 1298.86 1300.89 1303.18 1304.76 1308.09 eigval : 1311.65 1312.61 1314.66 1319.83 1320.71 1325.04 eigval : 1326.07 1326.34 1329.40 1330.17 1336.82 1338.66 eigval : 1341.42 1344.85 1347.38 1351.46 1352.08 1359.21 eigval : 1359.80 1361.88 1369.32 1380.65 1397.75 1416.60 eigval : 1417.27 1427.14 1433.99 1440.36 1441.59 1444.62 eigval : 1447.97 1450.12 1450.94 1454.32 1457.78 1458.23 eigval : 1464.22 1466.89 1468.43 1469.89 1471.92 1476.02 eigval : 1481.20 1482.69 1490.67 1497.08 1497.81 1510.72 eigval : 1521.44 1528.95 1532.76 1545.77 1559.75 1568.93 eigval : 2767.24 2822.55 2827.71 2840.03 2844.70 2860.97 eigval : 2869.74 2876.39 2887.62 2893.40 2909.14 2914.87 eigval : 2915.83 2918.97 2925.96 2929.63 2937.45 2950.72 eigval : 2952.40 2955.08 2977.77 2985.44 2986.10 2988.21 eigval : 2989.31 2990.29 2993.34 2994.11 2997.47 3005.16 eigval : 3018.60 3021.90 3043.28 3044.22 3060.11 3063.40 eigval : 3063.55 3086.24 3087.88 3090.24 3094.75 3095.49 eigval : 3103.88 3104.83 3114.50 3278.59 3352.22 3430.41 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7657295 -20.8366 ... ... ... ... 130 2.0000 -0.4295371 -11.6883 131 2.0000 -0.4285551 -11.6616 132 2.0000 -0.4273632 -11.6291 133 2.0000 -0.4250857 -11.5672 134 2.0000 -0.4226831 -11.5018 135 2.0000 -0.4164903 -11.3333 136 2.0000 -0.3972602 -10.8100 137 2.0000 -0.3914516 -10.6519 138 2.0000 -0.3905525 -10.6275 139 2.0000 -0.3861201 -10.5069 140 2.0000 -0.3826295 -10.4119 141 2.0000 -0.3633517 -9.8873 142 0.9852 -0.3168576 -8.6221 (HOMO) 143 0.0145 -0.3088611 -8.4045 (LUMO) 144 0.0002 -0.3048097 -8.2943 145 -0.2911118 -7.9216 146 -0.2842226 -7.7341 147 -0.2707227 -7.3667 148 -0.2664698 -7.2510 149 -0.2614970 -7.1157 150 -0.2434729 -6.6252 151 -0.2384774 -6.4893 152 -0.2373138 -6.4576 153 -0.2119095 -5.7664 ... ... ... 269 2.2252346 60.5517 ------------------------------------------------------------- HL-Gap 0.0079965 Eh 0.2176 eV Fermi-level -0.3264854 Eh -8.8841 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.260 26.754 7.682 2 42 Mo 6.523 0.589 358.464 38.941 3 7 N 2.674 -0.283 27.307 7.761 4 6 C 3.841 -0.003 20.605 6.457 5 6 C 3.798 -0.028 21.082 6.538 6 7 N 3.420 -0.098 23.151 7.146 7 6 C 3.781 -0.031 21.140 6.550 8 6 C 3.772 -0.001 20.631 6.472 9 6 C 3.767 -0.036 21.249 6.570 10 6 C 3.865 -0.019 20.870 6.496 11 7 N 2.670 -0.277 27.165 7.741 12 1 H 0.923 0.064 2.153 2.294 13 1 H 0.923 0.062 2.177 2.307 14 1 H 0.924 0.088 1.903 2.157 15 1 H 0.924 0.092 1.863 2.134 16 1 H 0.924 0.070 2.090 2.261 17 1 H 0.925 0.071 2.070 2.250 18 1 H 0.924 0.087 1.905 2.159 19 1 H 0.924 0.093 1.854 2.129 20 1 H 0.924 0.060 2.205 2.322 21 1 H 0.924 0.053 2.288 2.365 22 1 H 0.924 0.082 1.960 2.190 23 1 H 0.924 0.087 1.906 2.159 24 6 C 4.081 0.002 20.465 6.425 25 6 C 3.798 -0.082 22.071 6.689 26 6 C 3.693 0.078 19.455 6.311 27 8 O 1.699 -0.360 20.077 6.050 28 6 C 2.876 0.124 25.274 8.241 29 6 C 2.910 -0.083 30.078 8.993 30 6 C 2.907 0.047 26.942 8.511 31 7 N 1.838 -0.292 28.428 7.902 32 6 C 2.972 0.084 26.118 8.383 33 6 C 2.913 -0.059 29.473 8.902 34 6 C 2.908 -0.048 29.190 8.859 35 6 C 3.694 -0.021 21.121 6.575 36 7 N 2.681 -0.243 26.343 7.623 37 6 C 2.941 0.093 25.924 8.351 38 6 C 3.784 0.004 20.530 6.454 39 6 C 3.798 -0.088 22.179 6.706 40 6 C 3.684 0.065 19.689 6.353 41 8 O 1.703 -0.315 19.253 5.924 42 6 C 2.860 0.116 25.441 8.267 43 6 C 2.908 -0.100 30.524 9.059 44 6 C 2.904 0.048 26.930 8.509 45 7 N 1.839 -0.300 28.627 7.929 46 6 C 2.971 0.086 26.081 8.377 47 6 C 2.927 -0.041 29.021 8.835 48 6 C 2.909 -0.059 29.474 8.902 49 6 C 2.903 0.068 26.479 8.437 50 7 N 1.836 -0.354 30.067 8.126 51 6 C 2.968 0.100 25.788 8.330 52 6 C 3.798 -0.014 20.836 6.499 53 6 C 3.799 -0.082 22.063 6.688 54 6 C 3.701 0.083 19.357 6.291 55 8 O 1.700 -0.368 20.230 6.073 56 6 C 2.883 0.095 25.888 8.341 57 6 C 2.907 -0.097 30.447 9.048 58 6 C 2.895 0.052 26.835 8.493 59 7 N 1.839 -0.332 29.468 8.045 60 6 C 2.962 0.084 26.124 8.384 61 6 C 2.927 -0.060 29.498 8.907 62 6 C 2.908 -0.069 29.712 8.938 63 6 C 2.893 0.049 26.891 8.502 64 7 N 1.835 -0.384 30.903 8.238 65 6 C 2.958 0.109 25.598 8.299 66 1 H 0.922 0.046 2.376 2.411 67 1 H 0.959 0.097 1.807 2.101 68 1 H 0.924 0.082 1.960 2.189 69 1 H 0.924 0.058 2.220 2.330 70 1 H 0.923 0.049 2.330 2.387 71 1 H 0.924 0.051 2.310 2.377 72 1 H 0.926 0.037 2.488 2.467 73 1 H 0.925 0.036 2.506 2.476 74 1 H 0.926 0.049 2.336 2.390 75 1 H 0.925 0.059 2.207 2.323 76 1 H 0.924 0.051 2.304 2.374 77 1 H 0.924 0.059 2.207 2.323 78 1 H 0.923 0.047 2.356 2.400 79 1 H 0.924 0.056 2.247 2.344 80 1 H 0.924 0.061 2.193 2.316 81 1 H 0.924 0.076 2.017 2.221 82 1 H 0.924 0.053 2.278 2.360 83 1 H 0.926 0.050 2.325 2.384 84 1 H 0.925 0.051 2.301 2.372 85 1 H 0.926 0.054 2.266 2.354 86 1 H 0.926 0.039 2.468 2.457 87 1 H 0.925 -0.004 3.123 2.764 88 1 H 0.923 0.031 2.574 2.509 89 1 H 0.924 0.088 1.898 2.154 90 1 H 0.924 0.063 2.159 2.298 91 1 H 0.925 0.065 2.139 2.287 92 1 H 0.923 0.039 2.464 2.455 93 1 H 0.924 0.017 2.777 2.606 94 1 H 0.926 0.025 2.657 2.549 95 1 H 0.925 0.035 2.521 2.483 96 1 H 0.926 0.038 2.474 2.460 97 1 H 0.926 0.033 2.541 2.493 98 1 H 0.925 0.004 2.992 2.705 99 7 N 3.382 -0.493 33.070 8.541 100 1 H 0.859 0.314 0.672 1.284 101 1 H 0.860 0.300 0.714 1.323 102 1 H 0.860 0.290 0.743 1.351 Mol. C6AA /au·bohr⁶ : 125111.770136 Mol. C8AA /au·bohr⁸ : 3301922.775697 Mol. α(0) /au : 555.470349 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 3.309 -- 2 Mo 1.034 24 C 1.025 8 C 1.007 2 42 Mo 6.862 -- 3 N 1.070 11 N 1.063 1 N 1.034 36 N 0.699 99 N 0.600 35 C 0.597 6 N 0.423 3 7 N 3.314 -- 2 Mo 1.070 52 C 1.021 4 C 1.000 4 6 C 3.985 -- 3 N 1.000 5 C 0.988 20 H 0.962 21 H 0.942 5 6 C 3.965 -- 4 C 0.988 6 N 0.968 23 H 0.960 22 H 0.950 6 7 N 3.491 -- 7 C 0.975 9 C 0.972 5 C 0.968 2 Mo 0.423 7 6 C 3.962 -- 8 C 0.980 6 N 0.975 15 H 0.961 14 H 0.953 8 6 C 3.982 -- 1 N 1.007 7 C 0.980 13 H 0.951 12 H 0.949 9 6 C 3.960 -- 6 N 0.972 10 C 0.968 19 H 0.961 18 H 0.959 10 6 C 3.981 -- 11 N 1.014 9 C 0.968 16 H 0.957 17 H 0.935 11 7 N 3.294 -- 2 Mo 1.063 10 C 1.014 38 C 1.006 12 1 H 0.994 -- 8 C 0.949 13 1 H 0.995 -- 8 C 0.951 14 1 H 0.992 -- 7 C 0.953 15 1 H 0.990 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.957 17 1 H 0.994 -- 10 C 0.935 18 1 H 0.992 -- 9 C 0.959 19 1 H 0.990 -- 9 C 0.961 20 1 H 0.995 -- 4 C 0.962 21 1 H 0.996 -- 4 C 0.942 22 1 H 0.993 -- 5 C 0.950 23 1 H 0.991 -- 5 C 0.960 24 6 C 3.986 -- 1 N 1.025 25 C 0.975 66 H 0.940 67 H 0.879 25 6 C 3.987 -- 26 C 1.005 24 C 0.975 69 H 0.974 68 H 0.965 26 6 C 3.931 -- 25 C 1.005 70 H 0.969 71 H 0.960 27 O 0.930 27 8 O 2.098 -- 28 C 0.999 26 C 0.930 28 6 C 3.928 -- 29 C 1.418 37 C 1.265 27 O 0.999 29 6 C 3.976 -- 28 C 1.418 30 C 1.383 72 H 0.967 30 6 C 3.946 -- 31 N 1.455 29 C 1.383 73 H 0.964 31 7 N 3.023 -- 30 C 1.455 32 C 1.345 32 6 C 3.974 -- 31 N 1.345 37 C 1.236 33 C 1.164 33 6 C 3.981 -- 34 C 1.664 32 C 1.164 74 H 0.965 34 6 C 3.986 -- 33 C 1.664 35 C 1.159 75 H 0.955 35 6 C 3.950 -- 34 C 1.159 36 N 1.136 76 H 0.899 2 Mo 0.597 36 7 N 3.305 -- 37 C 1.197 35 C 1.136 2 Mo 0.699 37 6 C 3.981 -- 28 C 1.265 32 C 1.236 36 N 1.197 38 6 C 3.985 -- 11 N 1.006 39 C 0.987 77 H 0.961 78 H 0.932 39 6 C 3.987 -- 40 C 0.992 38 C 0.987 79 H 0.976 80 H 0.951 40 6 C 3.923 -- 39 C 0.992 82 H 0.968 81 H 0.947 41 O 0.945 41 8 O 2.211 -- 42 C 1.038 40 C 0.945 42 6 C 3.861 -- 43 C 1.419 51 C 1.225 41 O 1.038 43 6 C 3.962 -- 42 C 1.419 44 C 1.366 83 H 0.962 44 6 C 3.935 -- 45 N 1.472 43 C 1.366 84 H 0.962 45 7 N 2.988 -- 44 C 1.472 46 C 1.290 46 6 C 3.980 -- 45 N 1.290 47 C 1.266 51 C 1.233 47 6 C 3.899 -- 48 C 1.476 46 C 1.266 85 H 0.967 48 6 C 3.970 -- 47 C 1.476 49 C 1.372 86 H 0.968 49 6 C 3.938 -- 50 N 1.439 48 C 1.372 87 H 0.959 50 7 N 2.961 -- 49 C 1.439 51 C 1.277 51 6 C 3.976 -- 50 N 1.277 46 C 1.233 42 C 1.225 52 6 C 3.982 -- 3 N 1.021 53 C 0.976 88 H 0.956 89 H 0.927 53 6 C 3.987 -- 54 C 1.005 52 C 0.976 91 H 0.974 90 H 0.963 54 6 C 3.931 -- 53 C 1.005 93 H 0.973 92 H 0.969 55 O 0.938 55 8 O 2.075 -- 56 C 0.968 54 C 0.938 56 6 C 3.811 -- 57 C 1.381 65 C 1.282 55 O 0.968 57 6 C 3.933 -- 58 C 1.404 56 C 1.381 94 H 0.969 58 6 C 3.932 -- 59 N 1.432 57 C 1.404 95 H 0.963 59 7 N 2.932 -- 58 C 1.432 60 C 1.277 60 6 C 3.976 -- 61 C 1.304 59 N 1.277 65 C 1.207 61 6 C 3.850 -- 62 C 1.411 60 C 1.304 96 H 0.969 62 6 C 3.938 -- 63 C 1.423 61 C 1.411 97 H 0.970 63 6 C 3.917 -- 62 C 1.423 64 N 1.393 98 H 0.963 64 7 N 2.895 -- 63 C 1.393 65 C 1.262 65 6 C 3.974 -- 56 C 1.282 64 N 1.262 60 C 1.207 66 1 H 0.997 -- 24 C 0.940 67 1 H 0.990 -- 24 C 0.879 68 1 H 0.991 -- 25 C 0.965 69 1 H 0.996 -- 25 C 0.974 70 1 H 0.997 -- 26 C 0.969 71 1 H 0.997 -- 26 C 0.960 72 1 H 0.998 -- 29 C 0.967 73 1 H 0.998 -- 30 C 0.964 74 1 H 0.997 -- 33 C 0.965 75 1 H 0.995 -- 34 C 0.955 76 1 H 0.994 -- 35 C 0.899 77 1 H 0.996 -- 38 C 0.961 78 1 H 0.996 -- 38 C 0.932 79 1 H 0.996 -- 39 C 0.976 80 1 H 0.996 -- 39 C 0.951 81 1 H 0.993 -- 40 C 0.947 82 1 H 0.997 -- 40 C 0.968 83 1 H 0.997 -- 43 C 0.962 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.996 -- 47 C 0.967 86 1 H 0.998 -- 48 C 0.968 87 1 H 0.999 -- 49 C 0.959 88 1 H 0.998 -- 52 C 0.956 89 1 H 0.991 -- 52 C 0.927 90 1 H 0.996 -- 53 C 0.963 91 1 H 0.994 -- 53 C 0.974 92 1 H 0.997 -- 54 C 0.969 93 1 H 0.999 -- 54 C 0.973 94 1 H 0.999 -- 57 C 0.969 95 1 H 0.998 -- 58 C 0.963 96 1 H 0.998 -- 61 C 0.969 97 1 H 0.998 -- 62 C 0.970 98 1 H 0.999 -- 63 C 0.963 99 7 N 3.345 -- 102 H 0.874 101 H 0.850 100 H 0.833 2 Mo 0.600 100 1 H 0.900 -- 99 N 0.833 101 1 H 0.909 -- 99 N 0.850 102 1 H 0.915 -- 99 N 0.874 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.984 -1.612 7.156 full: 7.908 -1.878 6.770 26.887 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -227.761 92.336 42.492 -10.186 46.056 185.268 q+dip: -210.826 92.498 41.912 -16.151 48.531 168.914 full: -209.483 91.734 38.192 -21.731 48.082 171.291 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 814.8315947 center of mass at/Å : -5.4795412 2.7032640 2.9657042 moments of inertia/u·Å² : 0.5645938E+04 0.9809727E+04 0.1011793E+05 rotational constants/cm⁻¹ : 0.2985798E-02 0.1718461E-02 0.1666115E-02 * 108 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9466708 2 42 Mo 3 7 N 1.9557995 3 7 N 4 6 C 1.4566155 4 6 C 5 6 C 1.5221103 5 6 C 6 7 N 1.4690092 6 7 N 7 6 C 1.4663653 1 7 N 8 6 C 1.4350593 7 6 C 8 6 C 1.5411232 6 7 N 9 6 C 1.4681312 9 6 C 10 6 C 1.5388706 2 42 Mo 11 7 N 1.9964169 10 6 C 11 7 N 1.4482122 8 6 C 12 1 H 1.1007674 8 6 C 13 1 H 1.1020571 7 6 C 14 1 H 1.0906256 7 6 C 15 1 H 1.0969399 10 6 C 16 1 H 1.0947153 10 6 C 17 1 H 1.0901408 9 6 C 18 1 H 1.0915611 9 6 C 19 1 H 1.0933071 4 6 C 20 1 H 1.0959910 4 6 C 21 1 H 1.0976918 5 6 C 22 1 H 1.0911765 5 6 C 23 1 H 1.0962827 1 7 N 24 6 C 1.4259327 24 6 C 25 6 C 1.5422882 25 6 C 26 6 C 1.5261533 26 6 C 27 8 O 1.4402541 27 8 O 28 6 C 1.3872581 28 6 C 29 6 C 1.3836866 29 6 C 30 6 C 1.3915848 30 6 C 31 7 N 1.3182328 31 7 N 32 6 C 1.3332538 32 6 C 33 6 C 1.4325610 33 6 C 34 6 C 1.3551886 34 6 C 35 6 C 1.4482253 2 42 Mo 36 7 N 2.0727082 (max) 35 6 C 36 7 N 1.3733492 28 6 C 37 6 C 1.4077843 32 6 C 37 6 C 1.4135625 36 7 N 37 6 C 1.3537265 11 7 N 38 6 C 1.4522200 38 6 C 39 6 C 1.5382295 39 6 C 40 6 C 1.5351044 40 6 C 41 8 O 1.4233422 41 8 O 42 6 C 1.3724376 42 6 C 43 6 C 1.3829069 43 6 C 44 6 C 1.3928859 44 6 C 45 7 N 1.3141284 45 7 N 46 6 C 1.3446440 46 6 C 47 6 C 1.4111278 47 6 C 48 6 C 1.3777062 48 6 C 49 6 C 1.3902496 49 6 C 50 7 N 1.3226094 42 6 C 51 6 C 1.4213945 46 6 C 51 6 C 1.4206696 50 7 N 51 6 C 1.3520603 3 7 N 52 6 C 1.4435066 53 6 C 54 6 C 1.5206438 54 6 C 55 8 O 1.4317628 55 8 O 56 6 C 1.3971384 56 6 C 57 6 C 1.3901251 57 6 C 58 6 C 1.3835652 58 6 C 59 7 N 1.3221646 59 7 N 60 6 C 1.3492071 60 6 C 61 6 C 1.4030996 61 6 C 62 6 C 1.3899710 62 6 C 63 6 C 1.3819442 63 6 C 64 7 N 1.3322016 56 6 C 65 6 C 1.4046320 60 6 C 65 6 C 1.4241522 64 7 N 65 6 C 1.3580061 24 6 C 66 1 H 1.1076322 24 6 C 67 1 H 1.1008491 25 6 C 68 1 H 1.0907503 25 6 C 69 1 H 1.0914715 26 6 C 70 1 H 1.0979395 26 6 C 71 1 H 1.0933712 29 6 C 72 1 H 1.0792730 30 6 C 73 1 H 1.0817936 33 6 C 74 1 H 1.0788733 34 6 C 75 1 H 1.0825742 35 6 C 76 1 H 1.0968514 38 6 C 77 1 H 1.0965598 38 6 C 78 1 H 1.0999973 39 6 C 79 1 H 1.0913555 39 6 C 80 1 H 1.0906969 40 6 C 81 1 H 1.0953855 40 6 C 82 1 H 1.0926051 43 6 C 83 1 H 1.0775591 44 6 C 84 1 H 1.0816465 47 6 C 85 1 H 1.0775709 48 6 C 86 1 H 1.0783095 49 6 C 87 1 H 1.0827440 52 6 C 88 1 H 1.1027851 52 6 C 89 1 H 1.0908782 53 6 C 90 1 H 1.0909061 53 6 C 91 1 H 1.0891703 54 6 C 92 1 H 1.0980657 54 6 C 93 1 H 1.0971089 57 6 C 94 1 H 1.0791791 58 6 C 95 1 H 1.0813244 61 6 C 96 1 H 1.0782340 62 6 C 97 1 H 1.0789699 63 6 C 98 1 H 1.0844629 99 7 N 100 1 H 1.0244467 99 7 N 101 1 H 1.0192925 99 7 N 102 1 H 1.0163620 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0906256 1.1076322 1.0775591 6 C 6 C 29 1.4369499 1.5422882 1.3551886 1 H 7 N 3 1.0200337 1.0244467 1.0163620 6 C 7 N 21 1.3875541 1.4690092 1.3141284 6 C 8 O 6 1.4086989 1.4402541 1.3724376 7 N 42 Mo 4 1.9928988 2.0727082 1.9466708 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -8.70 16.45 21.48 37.87 44.27 52.93 eigval : 56.55 67.52 68.88 71.69 77.23 84.94 eigval : 94.95 96.21 106.13 109.86 111.15 118.56 eigval : 124.54 133.38 140.23 150.82 154.17 162.63 eigval : 170.63 178.34 181.46 187.24 189.05 192.55 eigval : 201.25 212.12 214.88 218.88 235.26 239.74 eigval : 242.69 248.50 261.56 262.98 270.35 278.36 eigval : 282.73 296.54 297.32 308.29 309.72 316.35 eigval : 327.00 333.93 349.14 358.61 373.39 376.01 eigval : 388.84 392.42 394.94 410.33 417.51 422.76 eigval : 428.42 437.90 448.04 452.61 460.77 466.14 eigval : 471.63 474.38 477.94 483.15 489.87 492.65 eigval : 513.27 517.53 519.26 525.81 529.72 534.66 eigval : 541.82 543.96 548.57 557.87 560.09 571.07 eigval : 575.90 581.92 589.66 601.55 604.25 612.41 eigval : 620.89 634.58 639.90 715.55 718.86 723.17 eigval : 731.94 735.38 743.46 764.38 773.41 778.81 eigval : 784.26 785.64 798.45 801.05 803.53 804.79 eigval : 809.57 810.83 818.72 833.74 836.01 856.79 eigval : 862.07 864.24 870.49 870.94 871.94 878.29 eigval : 879.22 880.21 882.23 886.50 890.18 895.74 eigval : 896.96 904.27 912.55 915.67 930.84 949.62 eigval : 961.85 966.49 973.73 978.14 1003.57 1017.80 eigval : 1022.02 1026.09 1033.52 1035.55 1040.52 1048.79 eigval : 1054.85 1057.07 1060.57 1064.24 1072.57 1083.40 eigval : 1087.03 1088.54 1090.96 1093.14 1096.37 1099.30 eigval : 1101.82 1103.40 1109.82 1117.83 1120.47 1121.26 eigval : 1130.78 1138.02 1140.39 1141.08 1154.08 1169.98 eigval : 1171.50 1176.67 1189.43 1193.05 1198.27 1203.91 eigval : 1206.51 1210.53 1213.89 1216.12 1220.60 1220.91 eigval : 1227.37 1230.97 1231.49 1233.76 1237.94 1238.73 eigval : 1243.73 1245.14 1248.68 1251.50 1251.68 1267.83 eigval : 1296.55 1298.86 1300.89 1303.18 1304.76 1308.09 eigval : 1311.65 1312.61 1314.66 1319.83 1320.71 1325.04 eigval : 1326.07 1326.34 1329.40 1330.17 1336.82 1338.66 eigval : 1341.42 1344.85 1347.38 1351.46 1352.08 1359.21 eigval : 1359.80 1361.88 1369.32 1380.65 1397.75 1416.60 eigval : 1417.27 1427.14 1433.99 1440.36 1441.59 1444.62 eigval : 1447.97 1450.12 1450.94 1454.32 1457.78 1458.23 eigval : 1464.22 1466.89 1468.43 1469.89 1471.92 1476.02 eigval : 1481.20 1482.69 1490.67 1497.08 1497.81 1510.72 eigval : 1521.44 1528.95 1532.76 1545.77 1559.75 1568.93 eigval : 2767.24 2822.55 2827.71 2840.03 2844.70 2860.97 eigval : 2869.74 2876.39 2887.62 2893.40 2909.14 2914.87 eigval : 2915.83 2918.97 2925.96 2929.63 2937.45 2950.72 eigval : 2952.40 2955.08 2977.77 2985.44 2986.10 2988.21 eigval : 2989.31 2990.29 2993.34 2994.11 2997.47 3005.16 eigval : 3018.60 3021.90 3043.28 3044.22 3060.11 3063.40 eigval : 3063.55 3086.24 3087.88 3090.24 3094.75 3095.49 eigval : 3103.88 3104.83 3114.50 3278.59 3352.22 3430.41 reduced masses (amu) 1: 15.37 2: 13.97 3: 22.39 4: 17.60 5: 18.72 6: 20.16 7: 11.55 8: 11.61 9: 12.00 10: 12.05 11: 11.55 12: 14.34 13: 14.52 14: 11.06 15: 11.74 16: 14.23 17: 13.71 18: 11.11 19: 11.42 20: 15.67 21: 12.97 22: 11.96 23: 13.56 24: 12.33 25: 15.72 26: 11.90 27: 17.06 28: 12.05 29: 17.32 30: 12.33 31: 14.03 32: 11.14 33: 14.88 34: 13.84 35: 16.22 36: 10.95 37: 15.93 38: 19.65 39: 11.06 40: 11.19 41: 15.22 42: 13.95 43: 15.10 44: 12.15 45: 17.12 46: 13.39 47: 10.90 48: 13.47 49: 18.63 50: 11.29 51: 16.20 52: 25.35 53: 9.89 54: 16.58 55: 13.11 56: 15.12 57: 14.62 58: 14.80 59: 11.08 60: 14.01 61: 10.65 62: 10.86 63: 10.98 64: 15.34 65: 15.10 66: 11.48 67: 13.41 68: 11.37 69: 9.78 70: 10.17 71: 10.60 72: 11.77 73: 11.96 74: 12.44 75: 11.11 76: 12.04 77: 11.66 78: 11.77 79: 10.95 80: 11.74 81: 12.17 82: 13.52 83: 11.76 84: 9.49 85: 6.35 86: 11.65 87: 11.34 88: 12.64 89: 11.45 90: 11.70 91: 11.21 92: 10.81 93: 11.09 94: 11.02 95: 10.99 96: 10.60 97: 11.12 98: 10.20 99: 3.96 100: 11.35 101: 11.40 102: 11.52 103: 11.60 104: 11.65 105: 12.23 106: 4.28 107: 4.12 108: 7.31 109: 6.32 110: 6.16 111: 7.16 112: 5.48 113: 4.43 114: 4.67 115: 10.31 116: 10.76 117: 6.04 118: 6.74 119: 3.74 120: 7.02 121: 4.08 122: 5.43 123: 10.74 124: 11.28 125: 10.96 126: 4.31 127: 8.72 128: 4.35 129: 4.02 130: 3.72 131: 8.43 132: 7.86 133: 3.74 134: 3.82 135: 5.70 136: 6.17 137: 8.38 138: 8.61 139: 9.14 140: 8.57 141: 10.83 142: 8.13 143: 7.97 144: 8.11 145: 8.07 146: 8.54 147: 10.51 148: 9.53 149: 8.21 150: 7.61 151: 7.87 152: 7.24 153: 8.53 154: 9.88 155: 8.86 156: 8.90 157: 8.42 158: 8.31 159: 7.13 160: 6.84 161: 7.58 162: 9.21 163: 8.64 164: 6.34 165: 6.84 166: 7.00 167: 6.85 168: 6.54 169: 3.90 170: 6.77 171: 5.08 172: 5.88 173: 9.30 174: 4.09 175: 4.46 176: 5.41 177: 4.15 178: 3.89 179: 5.18 180: 5.22 181: 5.05 182: 4.29 183: 4.44 184: 5.14 185: 4.77 186: 5.16 187: 4.74 188: 4.39 189: 5.69 190: 5.16 191: 6.87 192: 6.85 193: 5.59 194: 5.40 195: 6.51 196: 5.57 197: 6.00 198: 3.24 199: 6.96 200: 3.57 201: 5.49 202: 3.77 203: 8.80 204: 5.40 205: 4.67 206: 9.63 207: 10.67 208: 8.63 209: 5.86 210: 5.90 211: 5.23 212: 5.43 213: 6.71 214: 4.42 215: 5.19 216: 5.83 217: 4.17 218: 5.20 219: 6.53 220: 6.26 221: 4.00 222: 7.88 223: 7.25 224: 5.28 225: 9.31 226: 11.60 227: 2.11 228: 10.88 229: 9.96 230: 10.66 231: 10.11 232: 2.15 233: 1.93 234: 1.95 235: 1.98 236: 2.17 237: 2.75 238: 10.32 239: 2.07 240: 1.88 241: 3.76 242: 7.15 243: 2.00 244: 4.66 245: 2.54 246: 2.04 247: 6.89 248: 5.31 249: 6.88 250: 6.74 251: 1.84 252: 11.51 253: 11.26 254: 11.88 255: 10.39 256: 11.61 257: 11.63 258: 11.54 259: 1.72 260: 1.97 261: 1.72 262: 1.76 263: 1.78 264: 1.46 265: 1.67 266: 1.82 267: 1.93 268: 1.79 269: 1.63 270: 1.50 271: 1.75 272: 1.73 273: 1.61 274: 1.76 275: 1.84 276: 1.65 277: 1.77 278: 1.61 279: 1.65 280: 1.78 281: 1.75 282: 1.74 283: 1.82 284: 1.73 285: 1.74 286: 1.84 287: 1.66 288: 1.67 289: 1.65 290: 1.77 291: 1.78 292: 1.80 293: 1.79 294: 1.79 295: 1.78 296: 1.81 297: 1.85 298: 1.85 299: 1.83 300: 1.83 301: 1.86 302: 1.84 303: 1.87 304: 1.91 305: 1.87 306: 1.57 IR intensities (km·mol⁻¹) 1: 1.64 2: 4.89 3: 0.46 4: 1.77 5: 14.10 6: 10.36 7: 0.90 8: 0.13 9: 11.08 10: 4.90 11: 0.34 12: 20.84 13:112.83 14: 28.43 15: 0.20 16: 14.90 17: 13.46 18: 3.42 19: 24.85 20: 56.66 21: 7.71 22: 10.12 23: 62.13 24: 34.60 25: 34.29 26: 78.38 27: 31.88 28: 7.84 29: 5.00 30: 20.24 31: 3.90 32: 66.94 33: 2.89 34: 48.27 35: 77.13 36: 9.97 37: 16.91 38: 53.22 39: 3.57 40: 3.18 41:209.96 42: 33.59 43: 43.99 44: 41.59 45: 5.76 46: 12.71 47: 6.34 48: 94.44 49: 68.00 50: 9.00 51: 8.12 52:187.60 53: 4.14 54: 59.86 55:327.34 56: 15.98 57: 23.05 58: 22.73 59: 8.76 60: 15.98 61: 20.96 62: 5.77 63: 17.62 64: 0.48 65:122.78 66: 46.98 67:201.91 68: 1.20 69: 0.75 70: 8.32 71: 14.51 72: 76.87 73: 21.34 74: 16.86 75:137.62 76: 24.30 77: 61.93 78: 35.29 79: 22.60 80: 3.19 81: 17.88 82: 15.60 83: 41.77 84: 34.73 85:108.64 86: 5.45 87: 41.68 88: 31.00 89: 2.51 90: 21.53 91: 23.34 92: 44.44 93: 46.25 94: 11.86 95: 9.83 96: 21.00 97: 59.21 98: 17.79 99:579.60 100: 48.08 101: 14.32 102: 66.53 103: 23.09 104:104.12 105: 85.35 106: 14.52 107: 8.70 108:120.32 109: 42.39 110: 27.06 111:163.70 112:100.98 113: 19.94 114: 8.40 115: 13.69 116: 2.61 117:111.36 118:302.07 119: 21.69 120: 15.22 121: 5.44 122: 44.77 123: 26.47 124: 1.38 125: 10.05 126: 2.86 127:104.82 128: 55.70 129: 24.24 130: 2.00 131: 43.61 132: 20.98 133: 12.04 134:119.99 135: 61.28 136: 47.86 137:190.33 138: 98.99 139: 12.82 140:189.51 141: 4.17 142: 26.99 143: 32.82 144: 15.97 145: 6.88 146: 56.50 147:478.23 148: 16.33 149: 67.31 150: 4.36 151: 30.33 152:453.63 153: 71.19 154:106.98 155:106.76 156: 44.79 157:239.74 158: 44.40 159: 34.09 160:110.05 161:253.60 162: 54.41 163: 35.30 164: 31.46 165: 40.32 166: 35.46 167: 99.60 168: 20.33 169: 29.28 170: 22.62 171: 71.20 172: 2.17 173: 33.57 174:323.43 175: 93.15 176: 13.10 177: 90.99 178: 23.98 179: 32.49 180: 41.80 181:200.19 182: 28.04 183:145.71 184: 28.74 185: 1.93 186: 60.19 187:179.29 188: 24.21 189:115.20 190: 29.25 191: 71.65 192: 83.60 193: 19.52 194:163.24 195: 93.51 196: 73.40 197: 88.66 198:484.62 199:203.14 200: 19.66 201:266.88 202: 22.00 203: 64.17 204: 5.84 205: 48.06 206: 24.22 207:146.20 208:100.07 209: 43.43 210:167.03 211:176.52 212: 72.47 213:120.44 214: 11.73 215: 8.49 216:215.49 217: 20.50 218: 68.34 219:231.38 220: 15.91 221: 11.48 222: 72.00 223:160.51 224:153.21 225: 22.49 226: 46.00 227: 15.19 228: 57.26 229:211.90 230: 62.98 231:101.98 232: 61.63 233: 49.91 234: 37.34 235: 10.11 236: 15.71 237:383.16 238: 29.48 239:128.74 240: 5.88 241:135.43 242: 65.69 243: 17.98 244: 87.14 245:226.03 246: 51.42 247: 79.95 248:184.26 249:230.50 250:124.88 251: 0.99 252:183.19 253:110.95 254: 4.60 255:132.50 256: 7.96 257: 79.55 258: 65.79 259:898.56 260: 54.36 261: 35.91 262:177.59 263:462.03 264:122.39 265:151.10 266:145.46 267: 78.20 268:255.11 269:153.66 270:136.45 271: 33.27 272: 44.38 273:431.72 274: 68.47 275: 70.32 276:150.02 277: 31.61 278:112.91 279: 14.79 280:120.00 281:847.38 282: 39.00 283:337.25 284: 14.22 285:130.06 286:733.30 287: 59.43 288:113.17 289: 24.25 290:190.83 291:190.52 292:133.85 293:141.15 294: 16.80 295: 72.96 296:114.60 297: 62.56 298:169.25 299:334.47 300:374.35 301:106.77 302: 13.53 303: 62.39 304:126.79 305:255.36 306: 78.94 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 8.7029313334012937 ................................................... : SETUP : :.................................................: : # frequencies 300 : : # 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 8.70 -2.47079 ( 0.09%) -1.57442 ( 99.91%) -1.57524 2 16.45 -2.09381 ( 1.16%) -1.38591 ( 98.84%) -1.39410 3 21.48 -1.93584 ( 3.29%) -1.30688 ( 96.71%) -1.32758 4 37.87 -1.60036 ( 24.75%) -1.13887 ( 75.25%) -1.25311 5 44.27 -1.50813 ( 38.06%) -1.09261 ( 61.94%) -1.25075 6 52.93 -1.40272 ( 55.67%) -1.03966 ( 44.33%) -1.24179 7 56.55 -1.36377 ( 62.07%) -1.02007 ( 37.93%) -1.23339 8 67.52 -1.25949 ( 76.88%) -0.96754 ( 23.12%) -1.19200 9 68.88 -1.24775 ( 78.27%) -0.96162 ( 21.73%) -1.18558 10 71.69 -1.22432 ( 80.87%) -0.94980 ( 19.13%) -1.17179 11 77.23 -1.18071 ( 85.06%) -0.92776 ( 14.94%) -1.14291 12 84.94 -1.12505 ( 89.28%) -0.89957 ( 10.72%) -1.10087 13 94.95 -1.06005 ( 92.86%) -0.86656 ( 7.14%) -1.04623 14 96.21 -1.05235 ( 93.20%) -0.86264 ( 6.80%) -1.03945 15 106.13 -0.99537 ( 95.30%) -0.83358 ( 4.70%) -0.98777 16 109.86 -0.97538 ( 95.89%) -0.82336 ( 4.11%) -0.96912 17 111.15 -0.96861 ( 96.07%) -0.81989 ( 3.93%) -0.96276 18 118.56 -0.93133 ( 96.93%) -0.80077 ( 3.07%) -0.92733 19 124.54 -0.90300 ( 97.47%) -0.78619 ( 2.53%) -0.90004 20 133.38 -0.86366 ( 98.06%) -0.76588 ( 1.94%) -0.86177 21 140.23 -0.83504 ( 98.41%) -0.75104 ( 1.59%) -0.83370 22 150.82 -0.79362 ( 98.81%) -0.72947 ( 1.19%) -0.79286 23 154.17 -0.78121 ( 98.91%) -0.72298 ( 1.09%) -0.78057 24 162.63 -0.75104 ( 99.11%) -0.70714 ( 0.89%) -0.75065 25 170.63 -0.72405 ( 99.27%) -0.69291 ( 0.73%) -0.72382 26 178.34 -0.69938 ( 99.39%) -0.67983 ( 0.61%) -0.69926 27 181.46 -0.68972 ( 99.43%) -0.67469 ( 0.57%) -0.68963 28 187.24 -0.67231 ( 99.49%) -0.66539 ( 0.51%) -0.67227 29 189.05 -0.66699 ( 99.51%) -0.66255 ( 0.49%) -0.66697 30 192.55 -0.65686 ( 99.55%) -0.65711 ( 0.45%) -0.65686 31 201.25 -0.63256 ( 99.62%) -0.64402 ( 0.38%) -0.63260 32 212.12 -0.60386 ( 99.69%) -0.62844 ( 0.31%) -0.60394 33 214.88 -0.59685 ( 99.71%) -0.62462 ( 0.29%) -0.59693 34 218.88 -0.58685 ( 99.73%) -0.61914 ( 0.27%) -0.58694 35 235.26 -0.54814 ( 99.80%) -0.59777 ( 0.20%) -0.54824 36 239.74 -0.53811 ( 99.81%) -0.59218 ( 0.19%) -0.53821 37 242.69 -0.53162 ( 99.82%) -0.58855 ( 0.18%) -0.53172 38 248.50 -0.51913 ( 99.84%) -0.58154 ( 0.16%) -0.51923 39 261.56 -0.49235 ( 99.87%) -0.56638 ( 0.13%) -0.49245 40 262.98 -0.48953 ( 99.87%) -0.56477 ( 0.13%) -0.48962 41 270.35 -0.47523 ( 99.88%) -0.55658 ( 0.12%) -0.47533 42 278.36 -0.46026 ( 99.90%) -0.54793 ( 0.10%) -0.46035 43 282.73 -0.45232 ( 99.90%) -0.54332 ( 0.10%) -0.45241 44 296.54 -0.42824 ( 99.92%) -0.52919 ( 0.08%) -0.42833 45 297.32 -0.42694 ( 99.92%) -0.52841 ( 0.08%) -0.42702 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.579E+20 28693.828 185.835 175.267 ROT 0.572E+08 888.752 2.981 38.477 INT 0.331E+28 29582.580 188.815 213.744 TR 0.225E+29 1481.254 4.968 45.950 TOT 31063.8341 193.7836 259.6945 1086.5619 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.495034E-01 0.866624E+00 0.123389E+00 0.743235E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.891552388004 Eh :: ::.................................................:: :: total energy -154.634786961626 Eh :: :: zero point energy 0.817120449935 Eh :: :: G(RRHO) w/o ZPVE -0.073885876314 Eh :: :: G(RRHO) contrib. 0.743234573622 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.634786961626 Eh | | TOTAL ENTHALPY -153.768163141089 Eh | | TOTAL FREE ENERGY -153.891552388004 Eh | | GRADIENT NORM 0.000283600431 Eh/α | | HOMO-LUMO GAP 0.217597013570 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:19.005 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.821 sec * cpu-time: 0 d, 0 h, 6 min, 33.153 sec * ratio c/w: 7.891 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.107 sec * cpu-time: 0 d, 0 h, 0 min, 0.826 sec * ratio c/w: 7.754 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.934 sec * cpu-time: 0 d, 0 h, 2 min, 7.409 sec * ratio c/w: 7.996 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 33.610 sec * cpu-time: 0 d, 0 h, 4 min, 23.698 sec * ratio c/w: 7.846 speedup