----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:55.309 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node068 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111112121111111111111111111111111111111112111111111111112 # atoms in fragment 1/2: 68 4 fragment masses (1/2) : 866.23 17.03 CMA distance (Bohr) : 7.024 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 231 : : # atomic orbitals 227 : : # shells 121 : : # electrons 232 : : 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 -128.2655663 -0.128266E+03 0.690E+00 1.21 0.0 T 2 -127.9278692 0.337697E+00 0.778E+00 1.71 1.0 T 3 -129.5164795 -0.158861E+01 0.361E+00 0.73 1.0 T 4 -129.5415760 -0.250965E-01 0.390E+00 1.23 1.0 T 5 -129.5364469 0.512912E-02 0.212E+00 1.05 1.0 T 6 -129.5864019 -0.499550E-01 0.151E+00 1.09 1.0 T 7 -129.5878856 -0.148368E-02 0.641E-01 1.16 1.0 T 8 -129.5896429 -0.175725E-02 0.566E-01 0.92 1.0 T 9 -129.5946575 -0.501467E-02 0.346E-01 0.99 1.0 T 10 -129.5956436 -0.986063E-03 0.184E-01 1.07 1.0 T 11 -129.5960442 -0.400609E-03 0.110E-01 1.02 1.0 T 12 -129.5960868 -0.425607E-04 0.834E-02 1.02 1.0 T 13 -129.5961505 -0.637263E-04 0.602E-02 1.02 1.0 T 14 -129.5961942 -0.437506E-04 0.169E-02 1.03 1.0 T 15 -129.5961977 -0.346847E-05 0.119E-02 1.03 1.0 T 16 -129.5962014 -0.370541E-05 0.409E-03 1.03 2.9 T 17 -129.5962013 0.151741E-06 0.492E-03 1.03 2.4 T 18 -129.5962016 -0.387925E-06 0.132E-03 1.03 8.9 T 19 -129.5962016 -0.815845E-08 0.976E-04 1.03 12.1 T 20 -129.5962017 -0.106413E-07 0.418E-04 1.03 28.2 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8582652 -23.3546 ... ... ... ... 110 2.0000 -0.4104306 -11.1684 111 2.0000 -0.4096652 -11.1476 112 2.0000 -0.4079970 -11.1022 113 2.0000 -0.3995792 -10.8731 114 2.0000 -0.3945211 -10.7355 115 2.0000 -0.3932607 -10.7012 116 2.0000 -0.3720202 -10.1232 (HOMO) 117 -0.3341104 -9.0916 (LUMO) 118 -0.3240704 -8.8184 119 -0.3065434 -8.3415 120 -0.2934090 -7.9841 121 -0.2886566 -7.8547 ... ... ... 227 1.1629470 31.6454 ------------------------------------------------------------- HL-Gap 0.0379098 Eh 1.0316 eV Fermi-level -0.3530653 Eh -9.6074 eV SCC (total) 0 d, 0 h, 0 min, 0.395 sec SCC setup ... 0 min, 0.002 sec ( 0.538%) Dispersion ... 0 min, 0.002 sec ( 0.484%) classical contributions ... 0 min, 0.000 sec ( 0.049%) integral evaluation ... 0 min, 0.015 sec ( 3.764%) iterations ... 0 min, 0.337 sec ( 85.462%) molecular gradient ... 0 min, 0.037 sec ( 9.454%) printout ... 0 min, 0.001 sec ( 0.242%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.037112469278 Eh :: :: total w/o Gsasa/hb -127.990924173055 Eh :: :: gradient norm 0.149391904036 Eh/a0 :: :: HOMO-LUMO gap 1.031577657195 eV :: ::.................................................:: :: SCC energy -129.596201660066 Eh :: :: -> isotropic ES 0.273282588574 Eh :: :: -> anisotropic ES -0.007370839141 Eh :: :: -> anisotropic XC 0.061604920538 Eh :: :: -> dispersion -0.110629452349 Eh :: :: -> Gsolv -0.100209884816 Eh :: :: -> Gelec -0.054021588593 Eh :: :: -> Gsasa -0.050712176095 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.556012002941 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 216 : : ANC micro-cycles 20 : : degrees of freedom 210 : :.................................................: : 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 9.9640974615565325E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010104 0.010235 0.010259 0.010452 0.010603 0.010701 0.010839 0.011143 0.011239 0.011315 0.011572 Highest eigenvalues 2.016065 2.069335 2.088088 2.220120 2.230909 2.246526 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -129.5962017 -0.129596E+03 0.327E-04 1.03 0.0 T 2 -129.5962016 0.160128E-07 0.102E-03 1.03 11.5 T 3 -129.5962017 -0.176839E-07 0.104E-04 1.03 113.2 T 4 -129.5962017 -0.475211E-10 0.790E-05 1.03 149.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.037 sec * total energy : -128.0371125 Eh change -0.3394234E-08 Eh gradient norm : 0.1493942 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3330523 α lambda -0.2593976E-01 maximum displ.: 0.0960155 α in ANC's #54, #31, #33, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -129.6581255 -0.129658E+03 0.481E-01 1.06 0.0 T 2 -129.6548647 0.326088E-02 0.716E-01 1.10 1.0 T 3 -129.6571321 -0.226740E-02 0.352E-01 0.99 1.0 T 4 -129.6589443 -0.181228E-02 0.145E-01 1.07 1.0 T 5 -129.6591609 -0.216540E-03 0.552E-02 1.05 1.0 T 6 -129.6591906 -0.297284E-04 0.391E-02 1.05 1.0 T 7 -129.6591951 -0.452650E-05 0.901E-03 1.04 1.3 T 8 -129.6591955 -0.396762E-06 0.650E-03 1.05 1.8 T 9 -129.6591956 -0.280108E-07 0.526E-03 1.05 2.2 T 10 -129.6591958 -0.213160E-06 0.425E-03 1.05 2.8 T 11 -129.6591961 -0.337807E-06 0.207E-03 1.05 5.7 T 12 -129.6591962 -0.769626E-07 0.114E-03 1.05 10.3 T 13 -129.6591962 0.175689E-08 0.945E-04 1.05 12.5 T 14 -129.6591962 -0.141752E-07 0.498E-04 1.05 23.7 T SCC iter. ... 0 min, 0.236 sec gradient ... 0 min, 0.033 sec * total energy : -128.0528863 Eh change -0.1577381E-01 Eh gradient norm : 0.0335585 Eh/α predicted -0.1441494E-01 ( -8.61%) displ. norm : 0.3889424 α lambda -0.5565180E-02 maximum displ.: 0.1427331 α in ANC's #31, #13, #33, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -129.6920603 -0.129692E+03 0.453E-01 1.02 0.0 T 2 -129.6905339 0.152635E-02 0.639E-01 0.96 1.0 T 3 -129.6920036 -0.146969E-02 0.203E-01 1.03 1.0 T 4 -129.6923740 -0.370372E-03 0.176E-01 0.97 1.0 T 5 -129.6927813 -0.407286E-03 0.484E-02 0.99 1.0 T 6 -129.6928265 -0.451789E-04 0.297E-02 1.00 1.0 T 7 -129.6928440 -0.175015E-04 0.660E-03 0.99 1.8 T 8 -129.6928446 -0.655802E-06 0.577E-03 0.99 2.0 T 9 -129.6928448 -0.128194E-06 0.351E-03 0.99 3.4 T 10 -129.6928449 -0.122180E-06 0.275E-03 0.99 4.3 T 11 -129.6928449 -0.505006E-07 0.193E-03 0.99 6.1 T 12 -129.6928450 -0.333598E-07 0.837E-04 0.99 14.1 T 13 -129.6928450 -0.609674E-08 0.507E-04 0.99 23.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.036 sec * total energy : -128.0565533 Eh change -0.3667021E-02 Eh gradient norm : 0.0221106 Eh/α predicted -0.3204326E-02 ( -12.62%) displ. norm : 0.3930781 α lambda -0.2560474E-02 maximum displ.: 0.1863321 α in ANC's #13, #31, #33, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -129.7058277 -0.129706E+03 0.266E-01 0.96 0.0 T 2 -129.7046444 0.118329E-02 0.375E-01 0.91 1.0 T 3 -129.7052629 -0.618466E-03 0.214E-01 0.99 1.0 T 4 -129.7061206 -0.857692E-03 0.953E-02 0.94 1.0 T 5 -129.7061612 -0.406324E-04 0.447E-02 0.94 1.0 T 6 -129.7061985 -0.372932E-04 0.193E-02 0.95 1.0 T 7 -129.7062051 -0.659890E-05 0.501E-03 0.95 2.4 T 8 -129.7062056 -0.430687E-06 0.376E-03 0.95 3.1 T 9 -129.7062056 -0.679819E-07 0.239E-03 0.95 4.9 T 10 -129.7062057 -0.308644E-07 0.155E-03 0.95 7.6 T 11 -129.7062057 -0.155265E-07 0.112E-03 0.95 10.5 T 12 -129.7062057 -0.101841E-07 0.708E-04 0.95 16.6 T 13 -129.7062057 0.441361E-08 0.584E-04 0.95 20.2 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.037 sec * total energy : -128.0583713 Eh change -0.1817963E-02 Eh gradient norm : 0.0226934 Eh/α predicted -0.1478069E-02 ( -18.70%) displ. norm : 0.4622075 α lambda -0.2056144E-02 maximum displ.: 0.2551748 α in ANC's #13, #14, #23, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -129.7081369 -0.129708E+03 0.250E-01 0.88 0.0 T 2 -129.7060455 0.209146E-02 0.357E-01 0.81 1.0 T 3 -129.7067757 -0.730200E-03 0.312E-01 0.91 1.0 T 4 -129.7085266 -0.175091E-02 0.657E-02 0.86 1.0 T 5 -129.7085057 0.208777E-04 0.513E-02 0.85 1.0 T 6 -129.7085344 -0.286498E-04 0.152E-02 0.86 1.0 T 7 -129.7085358 -0.146560E-05 0.630E-03 0.86 1.9 T 8 -129.7085359 -0.595815E-07 0.462E-03 0.86 2.6 T 9 -129.7085361 -0.248335E-06 0.237E-03 0.86 5.0 T 10 -129.7085361 -0.177758E-07 0.165E-03 0.86 7.1 T 11 -129.7085361 0.192674E-07 0.135E-03 0.86 8.7 T 12 -129.7085361 -0.190075E-07 0.922E-04 0.86 12.8 T 13 -129.7085362 -0.184762E-07 0.646E-04 0.86 18.2 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.037 sec * total energy : -128.0598514 Eh change -0.1480130E-02 Eh gradient norm : 0.0146958 Eh/α predicted -0.1247755E-02 ( -15.70%) displ. norm : 0.4836650 α lambda -0.1496905E-02 maximum displ.: 0.2957473 α in ANC's #13, #14, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -129.7051739 -0.129705E+03 0.306E-01 0.79 0.0 T 2 -129.7035799 0.159394E-02 0.423E-01 0.72 1.0 T 3 -129.7040218 -0.441863E-03 0.312E-01 0.81 1.0 T 4 -129.7055426 -0.152082E-02 0.105E-01 0.76 1.0 T 5 -129.7055920 -0.494169E-04 0.456E-02 0.76 1.0 T 6 -129.7056029 -0.109180E-04 0.233E-02 0.76 1.0 T 7 -129.7056072 -0.420278E-05 0.709E-03 0.76 1.7 T 8 -129.7056077 -0.567763E-06 0.371E-03 0.76 3.2 T 9 -129.7056078 -0.115771E-06 0.223E-03 0.76 5.3 T 10 -129.7056079 -0.192331E-07 0.161E-03 0.76 7.3 T 11 -129.7056079 -0.117319E-07 0.116E-03 0.76 10.2 T 12 -129.7056079 -0.630041E-08 0.544E-04 0.76 21.7 T 13 -129.7056079 0.242423E-08 0.475E-04 0.76 24.8 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.039 sec * total energy : -128.0609949 Eh change -0.1143467E-02 Eh gradient norm : 0.0106576 Eh/α predicted -0.9235385E-03 ( -19.23%) displ. norm : 0.5134968 α lambda -0.1174920E-02 maximum displ.: 0.3268960 α in ANC's #13, #14, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -129.7038042 -0.129704E+03 0.348E-01 0.70 0.0 T 2 -129.7014066 0.239767E-02 0.542E-01 0.61 1.0 T 3 -129.7024460 -0.103938E-02 0.359E-01 0.72 1.0 T 4 -129.7042833 -0.183734E-02 0.105E-01 0.66 1.0 T 5 -129.7043404 -0.570920E-04 0.448E-02 0.66 1.0 T 6 -129.7043481 -0.774479E-05 0.247E-02 0.67 1.0 T 7 -129.7043508 -0.268756E-05 0.802E-03 0.66 1.5 T 8 -129.7043517 -0.873725E-06 0.366E-03 0.66 3.2 T 9 -129.7043517 -0.414897E-07 0.228E-03 0.66 5.2 T 10 -129.7043518 -0.241072E-07 0.168E-03 0.66 7.0 T 11 -129.7043517 0.193976E-07 0.155E-03 0.66 7.6 T 12 -129.7043518 -0.513431E-07 0.697E-04 0.66 16.9 T 13 -129.7043518 -0.506958E-08 0.417E-04 0.66 28.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.037 sec * total energy : -128.0619320 Eh change -0.9371776E-03 Eh gradient norm : 0.0078073 Eh/α predicted -0.7423622E-03 ( -20.79%) displ. norm : 0.5647437 α lambda -0.1009445E-02 maximum displ.: 0.3584207 α in ANC's #13, #14, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -129.7053497 -0.129705E+03 0.370E-01 0.63 0.0 T 2 -129.7003090 0.504064E-02 0.704E-01 0.50 1.0 T 3 -129.7038304 -0.352133E-02 0.402E-01 0.65 1.0 T 4 -129.7060185 -0.218808E-02 0.969E-02 0.58 1.0 T 5 -129.7060393 -0.208789E-04 0.489E-02 0.58 1.0 T 6 -129.7060501 -0.107182E-04 0.214E-02 0.58 1.0 T 7 -129.7060507 -0.627660E-06 0.822E-03 0.58 1.4 T 8 -129.7060516 -0.944373E-06 0.340E-03 0.58 3.5 T 9 -129.7060517 -0.818021E-07 0.221E-03 0.58 5.3 T 10 -129.7060517 0.384491E-07 0.221E-03 0.58 5.3 T 11 -129.7060517 -0.737097E-08 0.202E-03 0.58 5.8 T 12 -129.7060518 -0.949544E-07 0.885E-04 0.58 13.3 T 13 -129.7060518 -0.155226E-07 0.489E-04 0.58 24.1 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.037 sec * total energy : -128.0627711 Eh change -0.8390261E-03 Eh gradient norm : 0.0069613 Eh/α predicted -0.6656986E-03 ( -20.66%) displ. norm : 0.6681618 α lambda -0.1004513E-02 maximum displ.: 0.4109665 α in ANC's #13, #14, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -129.7059965 -0.129706E+03 0.480E-01 0.57 0.0 T 2 -129.6979606 0.803594E-02 0.923E-01 0.40 1.0 T 3 -129.7037769 -0.581636E-02 0.494E-01 0.59 1.0 T 4 -129.7070736 -0.329663E-02 0.115E-01 0.50 1.0 T 5 -129.7070906 -0.170833E-04 0.638E-02 0.49 1.0 T 6 -129.7071121 -0.214738E-04 0.220E-02 0.50 1.0 T 7 -129.7071124 -0.289279E-06 0.110E-02 0.50 1.1 T 8 -129.7071141 -0.167067E-05 0.622E-03 0.50 1.9 T 9 -129.7071144 -0.371041E-06 0.250E-03 0.50 4.7 T 10 -129.7071144 0.714619E-07 0.252E-03 0.50 4.7 T 11 -129.7071143 0.865774E-07 0.293E-03 0.50 4.0 T 12 -129.7071145 -0.242547E-06 0.963E-04 0.50 12.2 T 13 -129.7071145 -0.135159E-07 0.506E-04 0.50 23.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.037 sec * total energy : -128.0636402 Eh change -0.8690891E-03 Eh gradient norm : 0.0091215 Eh/α predicted -0.7264880E-03 ( -16.41%) displ. norm : 0.7688203 α lambda -0.1176016E-02 maximum displ.: 0.4569874 α in ANC's #13, #6, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -129.7111731 -0.129711E+03 0.409E-01 0.52 0.0 T 2 -129.6992315 0.119416E-01 0.948E-01 0.32 1.0 T 3 -129.7105243 -0.112928E-01 0.407E-01 0.52 1.0 T 4 -129.7122591 -0.173477E-02 0.112E-01 0.46 1.0 T 5 -129.7122601 -0.106508E-05 0.617E-02 0.43 1.0 T 6 -129.7123129 -0.527655E-04 0.184E-02 0.44 1.0 T 7 -129.7123131 -0.257829E-06 0.101E-02 0.44 1.2 T 8 -129.7123133 -0.151601E-06 0.912E-03 0.44 1.3 T 9 -129.7123149 -0.163260E-05 0.391E-03 0.44 3.0 T 10 -129.7123150 -0.505941E-07 0.274E-03 0.44 4.3 T 11 -129.7123150 -0.242543E-07 0.226E-03 0.44 5.2 T 12 -129.7123150 -0.359255E-07 0.119E-03 0.44 9.9 T 13 -129.7123151 -0.116297E-07 0.822E-04 0.44 14.3 T 14 -129.7123151 -0.144306E-08 0.578E-04 0.44 20.4 T SCC iter. ... 0 min, 0.235 sec gradient ... 0 min, 0.037 sec * total energy : -128.0646367 Eh change -0.9965478E-03 Eh gradient norm : 0.0102011 Eh/α predicted -0.9355715E-03 ( -6.12%) displ. norm : 0.8057188 α lambda -0.1325778E-02 maximum displ.: 0.4554330 α in ANC's #13, #6, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -129.7115937 -0.129712E+03 0.585E-01 0.49 0.0 T 2 -129.7088464 0.274730E-02 0.882E-01 0.34 1.0 T 3 -129.7117837 -0.293725E-02 0.289E-01 0.46 1.0 T 4 -129.7121363 -0.352676E-03 0.254E-01 0.36 1.0 T 5 -129.7128511 -0.714778E-03 0.469E-02 0.39 1.0 T 6 -129.7128568 -0.567702E-05 0.286E-02 0.39 1.0 T 7 -129.7128577 -0.860835E-06 0.156E-02 0.39 1.0 T 8 -129.7128599 -0.224111E-05 0.503E-03 0.39 2.3 T 9 -129.7128601 -0.197339E-06 0.367E-03 0.39 3.2 T 10 -129.7128602 -0.812149E-07 0.272E-03 0.39 4.3 T 11 -129.7128602 -0.208183E-07 0.232E-03 0.39 5.1 T 12 -129.7128603 -0.739535E-07 0.104E-03 0.39 11.3 T 13 -129.7128603 -0.839120E-08 0.676E-04 0.39 17.4 T 14 -129.7128603 -0.652057E-08 0.401E-04 0.39 29.4 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.037 sec * total energy : -128.0658416 Eh change -0.1204881E-02 Eh gradient norm : 0.0127035 Eh/α predicted -0.1093228E-02 ( -9.27%) displ. norm : 0.7455502 α lambda -0.1682611E-02 maximum displ.: 0.3436834 α in ANC's #6, #13, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -129.7228675 -0.129723E+03 0.479E-01 0.47 0.0 T 2 -129.7211730 0.169452E-02 0.734E-01 0.37 1.0 T 3 -129.7234046 -0.223165E-02 0.180E-01 0.45 1.0 T 4 -129.7229786 0.425995E-03 0.253E-01 0.37 1.0 T 5 -129.7237584 -0.779752E-03 0.434E-02 0.40 1.0 T 6 -129.7237648 -0.635997E-05 0.265E-02 0.40 1.0 T 7 -129.7237653 -0.585220E-06 0.129E-02 0.40 1.0 T 8 -129.7237672 -0.181735E-05 0.564E-03 0.40 2.1 T 9 -129.7237673 -0.174535E-06 0.360E-03 0.40 3.3 T 10 -129.7237674 -0.672507E-07 0.260E-03 0.40 4.5 T 11 -129.7237674 -0.421286E-07 0.190E-03 0.40 6.2 T 12 -129.7237675 -0.327243E-07 0.102E-03 0.40 11.6 T 13 -129.7237675 -0.131529E-07 0.551E-04 0.40 21.4 T 14 -129.7237675 0.349712E-08 0.477E-04 0.40 24.7 T SCC iter. ... 0 min, 0.236 sec gradient ... 0 min, 0.038 sec * total energy : -128.0672257 Eh change -0.1384145E-02 Eh gradient norm : 0.0191121 Eh/α predicted -0.1308944E-02 ( -5.43%) displ. norm : 0.7271666 α lambda -0.1662819E-02 maximum displ.: 0.3355499 α in ANC's #6, #14, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -129.7218190 -0.129722E+03 0.370E-01 0.46 0.0 T 2 -129.7209895 0.829582E-03 0.550E-01 0.41 1.0 T 3 -129.7222036 -0.121416E-02 0.128E-01 0.46 1.0 T 4 -129.7218278 0.375816E-03 0.206E-01 0.40 1.0 T 5 -129.7223381 -0.510324E-03 0.322E-02 0.44 1.0 T 6 -129.7223424 -0.430877E-05 0.224E-02 0.43 1.0 T 7 -129.7223431 -0.612991E-06 0.103E-02 0.44 1.1 T 8 -129.7223442 -0.112481E-05 0.492E-03 0.43 2.4 T 9 -129.7223443 -0.113368E-06 0.267E-03 0.43 4.4 T 10 -129.7223443 -0.327707E-07 0.210E-03 0.43 5.6 T 11 -129.7223443 -0.202884E-07 0.137E-03 0.43 8.6 T 12 -129.7223444 -0.174373E-07 0.692E-04 0.43 17.0 T 13 -129.7223444 -0.370343E-08 0.506E-04 0.43 23.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.038 sec * total energy : -128.0686118 Eh change -0.1386082E-02 Eh gradient norm : 0.0187454 Eh/α predicted -0.1271036E-02 ( -8.30%) displ. norm : 0.6730680 α lambda -0.2369855E-02 maximum displ.: 0.2601216 α in ANC's #6, #16, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -129.7391006 -0.129739E+03 0.272E-01 0.48 0.0 T 2 -129.7353095 0.379111E-02 0.502E-01 0.33 1.0 T 3 -129.7398937 -0.458426E-02 0.150E-01 0.47 1.0 T 4 -129.7400527 -0.158984E-03 0.898E-02 0.45 1.0 T 5 -129.7400305 0.221683E-04 0.478E-02 0.44 1.0 T 6 -129.7400688 -0.382531E-04 0.173E-02 0.44 1.0 T 7 -129.7400708 -0.197207E-05 0.665E-03 0.44 1.8 T 8 -129.7400710 -0.233185E-06 0.476E-03 0.45 2.5 T 9 -129.7400712 -0.179177E-06 0.279E-03 0.45 4.2 T 10 -129.7400712 -0.420162E-07 0.193E-03 0.44 6.1 T 11 -129.7400713 -0.609649E-07 0.119E-03 0.45 9.9 T 12 -129.7400713 -0.101106E-07 0.781E-04 0.44 15.1 T 13 -129.7400713 -0.168740E-08 0.380E-04 0.44 31.0 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.035 sec * total energy : -128.0694623 Eh change -0.8504982E-03 Eh gradient norm : 0.0318436 Eh/α predicted -0.1721731E-02 ( 102.44%) displ. norm : 0.5275509 α lambda -0.2013479E-02 maximum displ.: 0.2249892 α in ANC's #6, #13, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -129.7224226 -0.129722E+03 0.309E-01 0.46 0.0 T 2 -129.7216257 0.796910E-03 0.445E-01 0.54 1.0 T 3 -129.7227066 -0.108088E-02 0.123E-01 0.46 1.0 T 4 -129.7226676 0.389822E-04 0.142E-01 0.50 1.0 T 5 -129.7228421 -0.174518E-03 0.235E-02 0.47 1.0 T 6 -129.7228458 -0.373022E-05 0.141E-02 0.47 1.0 T 7 -129.7228459 -0.677177E-07 0.924E-03 0.47 1.3 T 8 -129.7228467 -0.821767E-06 0.325E-03 0.47 3.6 T 9 -129.7228469 -0.114323E-06 0.211E-03 0.47 5.6 T 10 -129.7228469 -0.406387E-07 0.160E-03 0.47 7.4 T 11 -129.7228469 -0.192426E-07 0.103E-03 0.47 11.4 T 12 -129.7228469 -0.930910E-08 0.584E-04 0.47 20.2 T 13 -129.7228469 -0.124817E-08 0.487E-04 0.47 24.2 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.037 sec * total energy : -128.0706506 Eh change -0.1188305E-02 Eh gradient norm : 0.0133890 Eh/α predicted -0.1286930E-02 ( 8.30%) displ. norm : 0.2775533 α lambda -0.8324623E-03 maximum displ.: 0.1050229 α in ANC's #6, #4, #16, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -129.7245829 -0.129725E+03 0.602E-02 0.47 0.0 T 2 -129.7245916 -0.875290E-05 0.515E-02 0.48 1.0 T 3 -129.7245989 -0.724283E-05 0.388E-02 0.47 1.0 T 4 -129.7246030 -0.411192E-05 0.296E-02 0.48 1.0 T 5 -129.7246106 -0.761359E-05 0.167E-02 0.47 1.0 T 6 -129.7246128 -0.226416E-05 0.430E-03 0.47 2.7 T 7 -129.7246129 -0.599055E-07 0.210E-03 0.47 5.6 T 8 -129.7246129 -0.172788E-07 0.152E-03 0.47 7.8 T 9 -129.7246129 -0.164246E-07 0.983E-04 0.47 12.0 T 10 -129.7246129 -0.535968E-08 0.667E-04 0.47 17.7 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.040 sec * total energy : -128.0711696 Eh change -0.5190099E-03 Eh gradient norm : 0.0119986 Eh/α predicted -0.4482970E-03 ( -13.62%) displ. norm : 0.4660255 α lambda -0.9858132E-03 maximum displ.: 0.1965402 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -129.7272121 -0.129727E+03 0.977E-02 0.48 0.0 T 2 -129.7271521 0.600413E-04 0.110E-01 0.45 1.0 T 3 -129.7272350 -0.828561E-04 0.654E-02 0.48 1.0 T 4 -129.7272584 -0.234060E-04 0.506E-02 0.47 1.0 T 5 -129.7272714 -0.130756E-04 0.159E-02 0.47 1.0 T 6 -129.7272744 -0.297601E-05 0.477E-03 0.47 2.5 T 7 -129.7272745 -0.457116E-07 0.411E-03 0.47 2.9 T 8 -129.7272746 -0.108880E-06 0.204E-03 0.47 5.8 T 9 -129.7272746 -0.668234E-08 0.158E-03 0.47 7.5 T 10 -129.7272746 -0.156888E-08 0.126E-03 0.47 9.4 T 11 -129.7272746 -0.246518E-07 0.726E-04 0.47 16.2 T 12 -129.7272746 -0.895753E-08 0.291E-04 0.47 40.5 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.034 sec * total energy : -128.0718531 Eh change -0.6834219E-03 Eh gradient norm : 0.0103004 Eh/α predicted -0.5999574E-03 ( -12.21%) displ. norm : 0.4949111 α lambda -0.7483065E-03 maximum displ.: 0.1997474 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -129.7288767 -0.129729E+03 0.124E-01 0.50 0.0 T 2 -129.7287541 0.122568E-03 0.159E-01 0.45 1.0 T 3 -129.7289133 -0.159184E-03 0.653E-02 0.49 1.0 T 4 -129.7289199 -0.662058E-05 0.634E-02 0.47 1.0 T 5 -129.7289479 -0.279679E-04 0.180E-02 0.48 1.0 T 6 -129.7289508 -0.290655E-05 0.570E-03 0.48 2.1 T 7 -129.7289509 -0.106860E-06 0.413E-03 0.48 2.9 T 8 -129.7289510 -0.708163E-07 0.271E-03 0.48 4.4 T 9 -129.7289510 -0.261846E-07 0.173E-03 0.48 6.8 T 10 -129.7289510 0.140332E-07 0.146E-03 0.48 8.1 T 11 -129.7289510 -0.265853E-07 0.116E-03 0.48 10.1 T 12 -129.7289510 -0.221509E-07 0.329E-04 0.48 35.8 T 13 -129.7289510 -0.958380E-09 0.218E-04 0.48 54.1 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.037 sec * total energy : -128.0724195 Eh change -0.5664695E-03 Eh gradient norm : 0.0112573 Eh/α predicted -0.4657989E-03 ( -17.77%) displ. norm : 0.5285411 α lambda -0.7138614E-03 maximum displ.: 0.2069310 α in ANC's #6, #13, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -129.7286274 -0.129729E+03 0.166E-01 0.50 0.0 T 2 -129.7284396 0.187784E-03 0.216E-01 0.45 1.0 T 3 -129.7286788 -0.239190E-03 0.791E-02 0.49 1.0 T 4 -129.7286779 0.911083E-06 0.811E-02 0.47 1.0 T 5 -129.7287298 -0.519195E-04 0.188E-02 0.48 1.0 T 6 -129.7287329 -0.307350E-05 0.750E-03 0.48 1.6 T 7 -129.7287330 -0.465996E-07 0.572E-03 0.48 2.1 T 8 -129.7287332 -0.222304E-06 0.306E-03 0.48 3.9 T 9 -129.7287332 -0.288352E-07 0.198E-03 0.48 6.0 T 10 -129.7287332 0.161883E-07 0.169E-03 0.48 7.0 T 11 -129.7287332 -0.335855E-07 0.944E-04 0.48 12.5 T 12 -129.7287333 -0.204025E-07 0.544E-04 0.48 21.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.036 sec * total energy : -128.0729859 Eh change -0.5663778E-03 Eh gradient norm : 0.0095916 Eh/α predicted -0.4566430E-03 ( -19.37%) displ. norm : 0.6325671 α lambda -0.7940480E-03 maximum displ.: 0.2936608 α in ANC's #6, #4, #14, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -129.7263238 -0.129726E+03 0.167E-01 0.51 0.0 T 2 -129.7261179 0.205924E-03 0.196E-01 0.46 1.0 T 3 -129.7263579 -0.240027E-03 0.873E-02 0.51 1.0 T 4 -129.7263601 -0.214067E-05 0.937E-02 0.48 1.0 T 5 -129.7264360 -0.758956E-04 0.246E-02 0.49 1.0 T 6 -129.7264421 -0.609726E-05 0.733E-03 0.49 1.6 T 7 -129.7264420 0.102130E-06 0.471E-03 0.49 2.5 T 8 -129.7264420 -0.156678E-07 0.421E-03 0.50 2.8 T 9 -129.7264423 -0.345257E-06 0.194E-03 0.49 6.1 T 10 -129.7264423 -0.366936E-08 0.166E-03 0.49 7.1 T 11 -129.7264424 -0.372982E-07 0.118E-03 0.49 10.0 T 12 -129.7264424 -0.409170E-08 0.461E-04 0.49 25.6 T 13 -129.7264424 -0.287810E-08 0.241E-04 0.49 48.9 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.037 sec * total energy : -128.0736352 Eh change -0.6493122E-03 Eh gradient norm : 0.0098497 Eh/α predicted -0.5558925E-03 ( -14.39%) displ. norm : 0.6427541 α lambda -0.8324840E-03 maximum displ.: 0.2862469 α in ANC's #6, #4, #2, ... * RMSD in coord.: 0.9456734 α energy gain -0.3652274E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0003943035745040E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010172 0.010291 0.010425 0.010581 0.010837 0.011044 0.011295 0.011442 0.011593 0.011755 0.011964 Highest eigenvalues 2.141421 2.183098 2.198761 2.294033 2.322156 2.332044 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -129.7252899 -0.129725E+03 0.201E-01 0.52 0.0 T 2 -129.7251457 0.144203E-03 0.224E-01 0.47 1.0 T 3 -129.7253653 -0.219586E-03 0.876E-02 0.52 1.0 T 4 -129.7252534 0.111944E-03 0.120E-01 0.48 1.0 T 5 -129.7254352 -0.181845E-03 0.269E-02 0.50 1.0 T 6 -129.7254411 -0.590806E-05 0.846E-03 0.50 1.4 T 7 -129.7254409 0.265556E-06 0.556E-03 0.50 2.1 T 8 -129.7254410 -0.141209E-06 0.447E-03 0.50 2.6 T 9 -129.7254414 -0.449292E-06 0.200E-03 0.50 5.9 T 10 -129.7254414 0.905490E-08 0.174E-03 0.50 6.8 T 11 -129.7254415 -0.463106E-07 0.115E-03 0.50 10.3 T 12 -129.7254415 -0.411762E-08 0.588E-04 0.50 20.0 T 13 -129.7254415 -0.378890E-08 0.284E-04 0.50 41.5 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.033 sec * total energy : -128.0742751 Eh change -0.6398713E-03 Eh gradient norm : 0.0113409 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1277583 α lambda -0.4073662E-03 maximum displ.: 0.0445910 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -129.7286775 -0.129729E+03 0.126E-01 0.50 0.0 T 2 -129.7286596 0.179111E-04 0.167E-01 0.50 1.0 T 3 -129.7287196 -0.600234E-04 0.292E-02 0.50 1.0 T 4 -129.7287120 0.757071E-05 0.246E-02 0.49 1.0 T 5 -129.7287209 -0.889905E-05 0.109E-02 0.50 1.1 T 6 -129.7287220 -0.103116E-05 0.531E-03 0.50 2.2 T 7 -129.7287220 -0.394437E-07 0.317E-03 0.50 3.7 T 8 -129.7287221 -0.931894E-07 0.125E-03 0.50 9.4 T 9 -129.7287221 -0.116038E-07 0.898E-04 0.50 13.1 T 10 -129.7287221 0.189340E-08 0.787E-04 0.50 15.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.037 sec * total energy : -128.0745905 Eh change -0.3154421E-03 Eh gradient norm : 0.0047156 Eh/α predicted -0.2070100E-03 ( -34.37%) displ. norm : 0.3035697 α lambda -0.5463574E-03 maximum displ.: 0.1150176 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -129.7318340 -0.129732E+03 0.174E-01 0.51 0.0 T 2 -129.7317015 0.132532E-03 0.226E-01 0.48 1.0 T 3 -129.7319111 -0.209602E-03 0.501E-02 0.51 1.0 T 4 -129.7317839 0.127188E-03 0.912E-02 0.48 1.0 T 5 -129.7319351 -0.151161E-03 0.196E-02 0.50 1.0 T 6 -129.7319402 -0.510890E-05 0.704E-03 0.50 1.7 T 7 -129.7319401 0.196179E-07 0.409E-03 0.50 2.9 T 8 -129.7319402 -0.981196E-07 0.254E-03 0.50 4.6 T 9 -129.7319404 -0.135035E-06 0.139E-03 0.50 8.5 T 10 -129.7319404 -0.110174E-08 0.129E-03 0.50 9.1 T 11 -129.7319404 -0.156084E-07 0.755E-04 0.50 15.6 T 12 -129.7319404 -0.332273E-08 0.418E-04 0.50 28.2 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.038 sec * total energy : -128.0749784 Eh change -0.3878778E-03 Eh gradient norm : 0.0073964 Eh/α predicted -0.2983716E-03 ( -23.08%) displ. norm : 0.3709887 α lambda -0.4280860E-03 maximum displ.: 0.1479124 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -129.7318513 -0.129732E+03 0.186E-01 0.53 0.0 T 2 -129.7316511 0.200206E-03 0.235E-01 0.48 1.0 T 3 -129.7319336 -0.282573E-03 0.631E-02 0.52 1.0 T 4 -129.7318442 0.894085E-04 0.953E-02 0.50 1.0 T 5 -129.7319822 -0.137977E-03 0.241E-02 0.51 1.0 T 6 -129.7319873 -0.509870E-05 0.795E-03 0.51 1.5 T 7 -129.7319873 0.440872E-08 0.457E-03 0.51 2.6 T 8 -129.7319874 -0.135784E-06 0.295E-03 0.51 4.0 T 9 -129.7319876 -0.196803E-06 0.148E-03 0.51 7.9 T 10 -129.7319876 -0.155666E-09 0.123E-03 0.51 9.6 T 11 -129.7319876 -0.140625E-07 0.673E-04 0.51 17.5 T 12 -129.7319876 -0.869625E-08 0.310E-04 0.51 38.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.039 sec * total energy : -128.0753350 Eh change -0.3565557E-03 Eh gradient norm : 0.0112160 Eh/α predicted -0.2435033E-03 ( -31.71%) displ. norm : 0.6037388 α lambda -0.6948928E-03 maximum displ.: 0.2518007 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -129.7294621 -0.129729E+03 0.263E-01 0.56 0.0 T 2 -129.7289676 0.494508E-03 0.332E-01 0.49 1.0 T 3 -129.7296660 -0.698338E-03 0.108E-01 0.55 1.0 T 4 -129.7296429 0.230491E-04 0.117E-01 0.52 1.0 T 5 -129.7297867 -0.143763E-03 0.484E-02 0.54 1.0 T 6 -129.7297968 -0.100884E-04 0.130E-02 0.54 1.0 T 7 -129.7297973 -0.575191E-06 0.707E-03 0.54 1.7 T 8 -129.7297978 -0.434205E-06 0.444E-03 0.54 2.7 T 9 -129.7297980 -0.271675E-06 0.260E-03 0.54 4.5 T 10 -129.7297981 -0.324283E-07 0.198E-03 0.54 5.9 T 11 -129.7297981 -0.353663E-07 0.107E-03 0.54 11.0 T 12 -129.7297981 -0.121132E-07 0.579E-04 0.54 20.4 T 13 -129.7297981 -0.532793E-09 0.427E-04 0.54 27.6 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.035 sec * total energy : -128.0759531 Eh change -0.6181010E-03 Eh gradient norm : 0.0126808 Eh/α predicted -0.4740959E-03 ( -23.30%) displ. norm : 0.7188078 α lambda -0.9668784E-03 maximum displ.: 0.3002448 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -129.7254530 -0.129725E+03 0.307E-01 0.59 0.0 T 2 -129.7247448 0.708218E-03 0.408E-01 0.49 1.0 T 3 -129.7259018 -0.115701E-02 0.137E-01 0.58 1.0 T 4 -129.7259400 -0.382190E-04 0.116E-01 0.55 1.0 T 5 -129.7259834 -0.433696E-04 0.720E-02 0.58 1.0 T 6 -129.7260430 -0.596009E-04 0.167E-02 0.56 1.0 T 7 -129.7260434 -0.415846E-06 0.971E-03 0.56 1.2 T 8 -129.7260446 -0.119722E-05 0.523E-03 0.57 2.3 T 9 -129.7260449 -0.357725E-06 0.338E-03 0.56 3.5 T 10 -129.7260450 -0.655540E-07 0.242E-03 0.56 4.9 T 11 -129.7260450 -0.325640E-07 0.137E-03 0.56 8.6 T 12 -129.7260451 -0.110057E-07 0.886E-04 0.56 13.3 T 13 -129.7260451 -0.153794E-07 0.633E-04 0.56 18.6 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.036 sec * total energy : -128.0768118 Eh change -0.8587346E-03 Eh gradient norm : 0.0121889 Eh/α predicted -0.7332279E-03 ( -14.62%) displ. norm : 0.6779803 α lambda -0.1225782E-02 maximum displ.: 0.2672381 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -129.7251896 -0.129725E+03 0.314E-01 0.62 0.0 T 2 -129.7246448 0.544782E-03 0.459E-01 0.51 1.0 T 3 -129.7259240 -0.127916E-02 0.123E-01 0.58 1.0 T 4 -129.7259258 -0.178136E-05 0.954E-02 0.58 1.0 T 5 -129.7258745 0.512920E-04 0.797E-02 0.61 1.0 T 6 -129.7259797 -0.105234E-03 0.183E-02 0.58 1.0 T 7 -129.7259797 -0.198509E-07 0.112E-02 0.58 1.0 T 8 -129.7259817 -0.193845E-05 0.493E-03 0.59 2.4 T 9 -129.7259820 -0.297230E-06 0.339E-03 0.59 3.5 T 10 -129.7259820 -0.659970E-07 0.237E-03 0.59 5.0 T 11 -129.7259821 -0.185006E-07 0.150E-03 0.59 7.9 T 12 -129.7259821 -0.311343E-08 0.111E-03 0.59 10.6 T 13 -129.7259821 -0.377037E-07 0.613E-04 0.59 19.2 T 14 -129.7259821 -0.101387E-07 0.283E-04 0.59 41.7 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.035 sec * total energy : -128.0777396 Eh change -0.9277975E-03 Eh gradient norm : 0.0153554 Eh/α predicted -0.8946115E-03 ( -3.58%) displ. norm : 0.4930681 α lambda -0.8207832E-03 maximum displ.: 0.1897461 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -129.7265889 -0.129727E+03 0.243E-01 0.62 0.0 T 2 -129.7264107 0.178196E-03 0.320E-01 0.54 1.0 T 3 -129.7270400 -0.629258E-03 0.976E-02 0.59 1.0 T 4 -129.7270482 -0.822264E-05 0.591E-02 0.60 1.0 T 5 -129.7270465 0.171186E-05 0.313E-02 0.60 1.0 T 6 -129.7270599 -0.134476E-04 0.136E-02 0.59 1.0 T 7 -129.7270627 -0.281923E-05 0.791E-03 0.59 1.5 T 8 -129.7270630 -0.233490E-06 0.325E-03 0.59 3.6 T 9 -129.7270631 -0.989407E-07 0.249E-03 0.59 4.7 T 10 -129.7270631 -0.349470E-07 0.167E-03 0.59 7.0 T 11 -129.7270631 -0.406607E-08 0.124E-03 0.59 9.5 T 12 -129.7270631 -0.156444E-07 0.749E-04 0.59 15.7 T 13 -129.7270631 -0.121896E-07 0.412E-04 0.59 28.6 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.034 sec * total energy : -128.0783465 Eh change -0.6068936E-03 Eh gradient norm : 0.0168215 Eh/α predicted -0.5102395E-03 ( -15.93%) displ. norm : 0.3890981 α lambda -0.1229563E-02 maximum displ.: 0.1502483 α in ANC's #15, #32, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -129.7444977 -0.129744E+03 0.117E-01 0.62 0.0 T 2 -129.7444757 0.220039E-04 0.858E-02 0.60 1.0 T 3 -129.7444817 -0.593279E-05 0.825E-02 0.60 1.0 T 4 -129.7445833 -0.101628E-03 0.626E-02 0.63 1.0 T 5 -129.7446227 -0.394099E-04 0.292E-02 0.61 1.0 T 6 -129.7446323 -0.962649E-05 0.756E-03 0.61 1.6 T 7 -129.7446329 -0.562252E-06 0.484E-03 0.61 2.4 T 8 -129.7446331 -0.156476E-06 0.255E-03 0.61 4.6 T 9 -129.7446331 -0.365478E-07 0.161E-03 0.61 7.3 T 10 -129.7446331 -0.568249E-08 0.123E-03 0.61 9.6 T 11 -129.7446331 -0.125842E-07 0.849E-04 0.61 13.9 T 12 -129.7446331 -0.958403E-08 0.460E-04 0.61 25.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.034 sec * total energy : -128.0787294 Eh change -0.3829552E-03 Eh gradient norm : 0.0231451 Eh/α predicted -0.7078621E-03 ( 84.84%) displ. norm : 0.4241244 α lambda -0.1228488E-02 maximum displ.: 0.1764822 α in ANC's #5, #11, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -129.7369789 -0.129737E+03 0.209E-01 0.61 0.0 T 2 -129.7368388 0.140073E-03 0.292E-01 0.57 1.0 T 3 -129.7372280 -0.389259E-03 0.726E-02 0.59 1.0 T 4 -129.7372282 -0.114707E-06 0.507E-02 0.60 1.0 T 5 -129.7372312 -0.307801E-05 0.367E-02 0.59 1.0 T 6 -129.7372381 -0.683806E-05 0.783E-03 0.60 1.5 T 7 -129.7372380 0.112862E-06 0.572E-03 0.59 2.1 T 8 -129.7372382 -0.217539E-06 0.399E-03 0.60 3.0 T 9 -129.7372384 -0.269209E-06 0.200E-03 0.60 5.9 T 10 -129.7372385 -0.292362E-07 0.125E-03 0.60 9.5 T 11 -129.7372385 0.538304E-08 0.101E-03 0.60 11.7 T 12 -129.7372385 -0.113996E-07 0.586E-04 0.60 20.1 T 13 -129.7372385 -0.111544E-07 0.273E-04 0.60 43.2 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.035 sec * total energy : -128.0793740 Eh change -0.6445559E-03 Eh gradient norm : 0.0083396 Eh/α predicted -0.7247388E-03 ( 12.44%) displ. norm : 0.1370719 α lambda -0.2872780E-03 maximum displ.: 0.0556043 α in ANC's #5, #14, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -129.7365336 -0.129737E+03 0.368E-02 0.60 0.0 T 2 -129.7365313 0.232221E-05 0.345E-02 0.59 1.0 T 3 -129.7365332 -0.186667E-05 0.268E-02 0.60 1.0 T 4 -129.7365353 -0.211061E-05 0.120E-02 0.59 1.0 T 5 -129.7365365 -0.128667E-05 0.451E-03 0.59 2.6 T 6 -129.7365368 -0.242860E-06 0.214E-03 0.59 5.5 T 7 -129.7365368 -0.225251E-07 0.117E-03 0.59 10.1 T 8 -129.7365368 -0.811039E-08 0.695E-04 0.59 17.0 T 9 -129.7365368 -0.565791E-09 0.555E-04 0.59 21.2 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.033 sec * total energy : -128.0796012 Eh change -0.2272085E-03 Eh gradient norm : 0.0054714 Eh/α predicted -0.1463383E-03 ( -35.59%) displ. norm : 0.3405886 α lambda -0.4002215E-03 maximum displ.: 0.1437185 α in ANC's #5, #3, #14, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -129.7354118 -0.129735E+03 0.798E-02 0.60 0.0 T 2 -129.7354102 0.154952E-05 0.705E-02 0.59 1.0 T 3 -129.7354215 -0.112264E-04 0.511E-02 0.60 1.0 T 4 -129.7354215 -0.254803E-07 0.245E-02 0.60 1.0 T 5 -129.7354266 -0.515620E-05 0.986E-03 0.60 1.2 T 6 -129.7354279 -0.125095E-05 0.476E-03 0.59 2.5 T 7 -129.7354281 -0.199975E-06 0.297E-03 0.59 4.0 T 8 -129.7354282 -0.124533E-06 0.189E-03 0.59 6.2 T 9 -129.7354282 -0.227816E-07 0.124E-03 0.59 9.5 T 10 -129.7354282 -0.553655E-09 0.998E-04 0.59 11.8 T 11 -129.7354283 -0.129172E-07 0.523E-04 0.59 22.5 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.034 sec * total energy : -128.0798620 Eh change -0.2608198E-03 Eh gradient norm : 0.0047231 Eh/α predicted -0.2233290E-03 ( -14.37%) displ. norm : 0.2713544 α lambda -0.1560711E-03 maximum displ.: 0.1299340 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -129.7348898 -0.129735E+03 0.695E-02 0.60 0.0 T 2 -129.7348783 0.115264E-04 0.674E-02 0.58 1.0 T 3 -129.7348989 -0.206660E-04 0.435E-02 0.60 1.0 T 4 -129.7349024 -0.346820E-05 0.300E-02 0.59 1.0 T 5 -129.7349057 -0.326651E-05 0.125E-02 0.60 1.0 T 6 -129.7349078 -0.208977E-05 0.368E-03 0.59 3.2 T 7 -129.7349078 -0.790676E-07 0.237E-03 0.59 5.0 T 8 -129.7349079 -0.189699E-07 0.169E-03 0.59 7.0 T 9 -129.7349079 -0.326206E-07 0.911E-04 0.59 12.9 T 10 -129.7349079 -0.650545E-09 0.779E-04 0.59 15.1 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.034 sec * total energy : -128.0799728 Eh change -0.1107847E-03 Eh gradient norm : 0.0049233 Eh/α predicted -0.8379038E-04 ( -24.37%) displ. norm : 0.2459204 α lambda -0.1392159E-03 maximum displ.: 0.1247594 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -129.7362852 -0.129736E+03 0.577E-02 0.59 0.0 T 2 -129.7362866 -0.143683E-05 0.468E-02 0.59 1.0 T 3 -129.7362870 -0.369621E-06 0.404E-02 0.60 1.0 T 4 -129.7362873 -0.371035E-06 0.203E-02 0.59 1.0 T 5 -129.7362931 -0.579838E-05 0.469E-03 0.60 2.5 T 6 -129.7362933 -0.143552E-06 0.323E-03 0.59 3.7 T 7 -129.7362935 -0.162686E-06 0.203E-03 0.60 5.8 T 8 -129.7362935 -0.589010E-07 0.120E-03 0.60 9.8 T 9 -129.7362935 -0.203496E-07 0.834E-04 0.60 14.1 T 10 -129.7362935 -0.299477E-08 0.599E-04 0.60 19.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.035 sec * total energy : -128.0800698 Eh change -0.9698471E-04 Eh gradient norm : 0.0035705 Eh/α predicted -0.7381937E-04 ( -23.89%) displ. norm : 0.2608207 α lambda -0.1157765E-03 maximum displ.: 0.1396911 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -129.7366380 -0.129737E+03 0.753E-02 0.60 0.0 T 2 -129.7366341 0.390526E-05 0.667E-02 0.60 1.0 T 3 -129.7366455 -0.114089E-04 0.355E-02 0.60 1.0 T 4 -129.7366387 0.680766E-05 0.307E-02 0.61 1.0 T 5 -129.7366492 -0.105355E-04 0.106E-02 0.60 1.1 T 6 -129.7366500 -0.808181E-06 0.342E-03 0.60 3.4 T 7 -129.7366500 0.430276E-09 0.232E-03 0.60 5.1 T 8 -129.7366500 -0.315804E-07 0.171E-03 0.60 6.9 T 9 -129.7366501 -0.201687E-07 0.974E-04 0.60 12.1 T 10 -129.7366501 0.822990E-08 0.940E-04 0.60 12.5 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.039 sec * total energy : -128.0801566 Eh change -0.8675700E-04 Eh gradient norm : 0.0033959 Eh/α predicted -0.6182645E-04 ( -28.74%) displ. norm : 0.2592108 α lambda -0.1196316E-03 maximum displ.: 0.1414807 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -129.7377231 -0.129738E+03 0.695E-02 0.60 0.0 T 2 -129.7377230 0.407125E-07 0.581E-02 0.61 1.0 T 3 -129.7377307 -0.764030E-05 0.457E-02 0.60 1.0 T 4 -129.7377311 -0.409199E-06 0.179E-02 0.60 1.0 T 5 -129.7377349 -0.382561E-05 0.603E-03 0.61 2.0 T 6 -129.7377348 0.704407E-07 0.574E-03 0.61 2.1 T 7 -129.7377353 -0.510456E-06 0.327E-03 0.61 3.6 T 8 -129.7377354 -0.353145E-07 0.174E-03 0.61 6.8 T 9 -129.7377354 -0.297459E-07 0.125E-03 0.61 9.4 T 10 -129.7377354 -0.272877E-09 0.118E-03 0.61 10.0 T 11 -129.7377354 -0.164395E-07 0.485E-04 0.61 24.3 T 12 -129.7377354 -0.118678E-08 0.234E-04 0.61 50.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.033 sec * total energy : -128.0802477 Eh change -0.9116857E-04 Eh gradient norm : 0.0041061 Eh/α predicted -0.6383713E-04 ( -29.98%) displ. norm : 0.3099693 α lambda -0.1256553E-03 maximum displ.: 0.1707012 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -129.7370507 -0.129737E+03 0.856E-02 0.61 0.0 T 2 -129.7370367 0.140020E-04 0.772E-02 0.63 1.0 T 3 -129.7370453 -0.859525E-05 0.570E-02 0.61 1.0 T 4 -129.7370495 -0.421372E-05 0.407E-02 0.62 1.0 T 5 -129.7370633 -0.138575E-04 0.940E-03 0.61 1.3 T 6 -129.7370643 -0.100590E-05 0.447E-03 0.62 2.6 T 7 -129.7370643 0.146335E-07 0.326E-03 0.62 3.6 T 8 -129.7370644 -0.730274E-07 0.215E-03 0.61 5.5 T 9 -129.7370645 -0.525797E-07 0.134E-03 0.62 8.8 T 10 -129.7370644 0.157515E-07 0.126E-03 0.62 9.4 T 11 -129.7370645 -0.307058E-07 0.582E-04 0.61 20.2 T 12 -129.7370645 -0.191423E-08 0.191E-04 0.62 61.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.035 sec * total energy : -128.0803467 Eh change -0.9897630E-04 Eh gradient norm : 0.0042932 Eh/α predicted -0.6886742E-04 ( -30.42%) displ. norm : 0.3389883 α lambda -0.1376714E-03 maximum displ.: 0.1777422 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -129.7368107 -0.129737E+03 0.989E-02 0.61 0.0 T 2 -129.7367887 0.220266E-04 0.103E-01 0.64 1.0 T 3 -129.7368205 -0.318469E-04 0.578E-02 0.62 1.0 T 4 -129.7368115 0.901121E-05 0.427E-02 0.62 1.0 T 5 -129.7368296 -0.181197E-04 0.138E-02 0.62 1.0 T 6 -129.7368323 -0.274143E-05 0.560E-03 0.62 2.1 T 7 -129.7368323 0.488570E-07 0.459E-03 0.62 2.6 T 8 -129.7368324 -0.135283E-06 0.260E-03 0.62 4.5 T 9 -129.7368325 -0.777918E-07 0.171E-03 0.62 6.9 T 10 -129.7368325 0.230561E-07 0.194E-03 0.62 6.1 T 11 -129.7368325 -0.543361E-07 0.577E-04 0.62 20.4 T 12 -129.7368325 -0.149257E-08 0.218E-04 0.62 53.9 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.035 sec * total energy : -128.0804543 Eh change -0.1076111E-03 Eh gradient norm : 0.0043624 Eh/α predicted -0.7675027E-04 ( -28.68%) displ. norm : 0.3859340 α lambda -0.1447742E-03 maximum displ.: 0.2039986 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -129.7361747 -0.129736E+03 0.105E-01 0.62 0.0 T 2 -129.7361761 -0.142359E-05 0.668E-02 0.63 1.0 T 3 -129.7361494 0.267187E-04 0.766E-02 0.61 1.0 T 4 -129.7361733 -0.239143E-04 0.342E-02 0.63 1.0 T 5 -129.7361844 -0.111200E-04 0.963E-03 0.63 1.2 T 6 -129.7361851 -0.695793E-06 0.641E-03 0.63 1.8 T 7 -129.7361853 -0.166699E-06 0.383E-03 0.63 3.1 T 8 -129.7361854 -0.592136E-07 0.244E-03 0.63 4.8 T 9 -129.7361854 -0.423426E-07 0.172E-03 0.63 6.8 T 10 -129.7361854 0.123305E-07 0.131E-03 0.63 9.0 T 11 -129.7361854 -0.357073E-07 0.640E-04 0.63 18.4 T 12 -129.7361854 -0.655632E-08 0.197E-04 0.63 59.8 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.034 sec * total energy : -128.0805626 Eh change -0.1082901E-03 Eh gradient norm : 0.0049017 Eh/α predicted -0.8317020E-04 ( -23.20%) displ. norm : 0.3899375 α lambda -0.1424450E-03 maximum displ.: 0.2062620 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -129.7352312 -0.129735E+03 0.117E-01 0.62 0.0 T 2 -129.7352091 0.220840E-04 0.103E-01 0.63 1.0 T 3 -129.7352186 -0.944555E-05 0.719E-02 0.62 1.0 T 4 -129.7352038 0.147434E-04 0.579E-02 0.64 1.0 T 5 -129.7352465 -0.426498E-04 0.930E-03 0.63 1.3 T 6 -129.7352467 -0.186114E-06 0.681E-03 0.63 1.7 T 7 -129.7352468 -0.101571E-06 0.349E-03 0.63 3.4 T 8 -129.7352469 -0.885061E-07 0.227E-03 0.63 5.2 T 9 -129.7352469 -0.190305E-07 0.179E-03 0.63 6.6 T 10 -129.7352469 -0.173068E-08 0.135E-03 0.63 8.7 T 11 -129.7352469 -0.232897E-07 0.454E-04 0.63 26.0 T 12 -129.7352469 -0.138616E-08 0.135E-04 0.63 87.0 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.034 sec * total energy : -128.0806646 Eh change -0.1019715E-03 Eh gradient norm : 0.0050842 Eh/α predicted -0.8205325E-04 ( -19.53%) displ. norm : 0.3637204 α lambda -0.1363460E-03 maximum displ.: 0.2023756 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -129.7367304 -0.129737E+03 0.102E-01 0.63 0.0 T 2 -129.7367277 0.271755E-05 0.775E-02 0.62 1.0 T 3 -129.7367252 0.248984E-05 0.743E-02 0.63 1.0 T 4 -129.7367334 -0.817920E-05 0.229E-02 0.63 1.0 T 5 -129.7367381 -0.472786E-05 0.115E-02 0.63 1.0 T 6 -129.7367398 -0.170916E-05 0.558E-03 0.63 2.1 T 7 -129.7367400 -0.211084E-06 0.301E-03 0.63 3.9 T 8 -129.7367401 -0.928243E-07 0.216E-03 0.63 5.5 T 9 -129.7367401 -0.161162E-07 0.167E-03 0.63 7.1 T 10 -129.7367401 -0.128626E-07 0.115E-03 0.63 10.3 T 11 -129.7367401 -0.128908E-07 0.379E-04 0.63 31.1 T 12 -129.7367401 -0.906709E-09 0.176E-04 0.63 66.8 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.036 sec * total energy : -128.0807680 Eh change -0.1034003E-03 Eh gradient norm : 0.0051878 Eh/α predicted -0.7719429E-04 ( -25.34%) displ. norm : 0.3917792 α lambda -0.1377619E-03 maximum displ.: 0.2221047 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -129.7361600 -0.129736E+03 0.108E-01 0.62 0.0 T 2 -129.7361584 0.165509E-05 0.781E-02 0.61 1.0 T 3 -129.7361525 0.589752E-05 0.853E-02 0.63 1.0 T 4 -129.7361685 -0.160748E-04 0.244E-02 0.62 1.0 T 5 -129.7361741 -0.559745E-05 0.117E-02 0.62 1.0 T 6 -129.7361755 -0.138145E-05 0.675E-03 0.62 1.7 T 7 -129.7361759 -0.378063E-06 0.350E-03 0.62 3.4 T 8 -129.7361761 -0.162626E-06 0.248E-03 0.62 4.7 T 9 -129.7361761 -0.330775E-07 0.190E-03 0.62 6.2 T 10 -129.7361761 0.473256E-08 0.161E-03 0.62 7.3 T 11 -129.7361761 -0.331960E-07 0.562E-04 0.62 21.0 T 12 -129.7361761 -0.239805E-08 0.248E-04 0.62 47.4 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.035 sec * total energy : -128.0808705 Eh change -0.1025224E-03 Eh gradient norm : 0.0040745 Eh/α predicted -0.7945855E-04 ( -22.50%) displ. norm : 0.3491434 α lambda -0.1323356E-03 maximum displ.: 0.2036344 α in ANC's #3, #5, #9, ... * RMSD in coord.: 0.7330837 α energy gain -0.7235280E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0048291457367678E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010234 0.010299 0.010544 0.010667 0.010946 0.011067 0.011592 0.011643 0.011832 0.011987 0.012251 Highest eigenvalues 2.139916 2.178464 2.250623 2.303438 2.319662 2.396469 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -129.7387473 -0.129739E+03 0.104E-01 0.63 0.0 T 2 -129.7387383 0.895526E-05 0.101E-01 0.61 1.0 T 3 -129.7387630 -0.247063E-04 0.581E-02 0.62 1.0 T 4 -129.7387587 0.436357E-05 0.254E-02 0.62 1.0 T 5 -129.7387657 -0.700877E-05 0.136E-02 0.63 1.0 T 6 -129.7387682 -0.253241E-05 0.594E-03 0.62 2.0 T 7 -129.7387684 -0.222498E-06 0.385E-03 0.62 3.1 T 8 -129.7387686 -0.142005E-06 0.234E-03 0.62 5.0 T 9 -129.7387686 -0.255410E-07 0.159E-03 0.62 7.4 T 10 -129.7387686 0.451288E-08 0.131E-03 0.62 9.0 T 11 -129.7387686 -0.334920E-07 0.652E-04 0.62 18.1 T 12 -129.7387686 -0.655498E-08 0.273E-04 0.62 43.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.034 sec * total energy : -128.0809474 Eh change -0.7689233E-04 Eh gradient norm : 0.0053367 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0353357 α lambda -0.3816996E-04 maximum displ.: 0.0114813 α in ANC's #8, #7, #25, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -129.7384116 -0.129738E+03 0.149E-02 0.62 0.0 T 2 -129.7384122 -0.656667E-06 0.136E-02 0.62 1.0 T 3 -129.7384130 -0.779784E-06 0.886E-03 0.62 1.3 T 4 -129.7384130 -0.383351E-07 0.659E-03 0.62 1.8 T 5 -129.7384132 -0.133517E-06 0.234E-03 0.62 5.0 T 6 -129.7384133 -0.848814E-07 0.869E-04 0.62 13.6 T 7 -129.7384133 -0.103025E-07 0.568E-04 0.62 20.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.034 sec * total energy : -128.0809861 Eh change -0.3871567E-04 Eh gradient norm : 0.0019828 Eh/α predicted -0.2709414E-04 ( -30.02%) displ. norm : 0.0867288 α lambda -0.3580451E-04 maximum displ.: 0.0331500 α in ANC's #8, #7, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -129.7379009 -0.129738E+03 0.265E-02 0.61 0.0 T 2 -129.7379013 -0.429341E-06 0.225E-02 0.62 1.0 T 3 -129.7379018 -0.504089E-06 0.233E-02 0.61 1.0 T 4 -129.7379029 -0.107581E-05 0.718E-03 0.61 1.6 T 5 -129.7379038 -0.931495E-06 0.589E-03 0.62 2.0 T 6 -129.7379045 -0.643790E-06 0.118E-03 0.62 10.0 T 7 -129.7379045 -0.125602E-07 0.727E-04 0.62 16.2 T 8 -129.7379045 -0.536230E-08 0.475E-04 0.62 24.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.034 sec * total energy : -128.0810108 Eh change -0.2466981E-04 Eh gradient norm : 0.0027403 Eh/α predicted -0.1796239E-04 ( -27.19%) displ. norm : 0.0260027 α lambda -0.1064796E-04 maximum displ.: 0.0114239 α in ANC's #7, #8, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -129.7379388 -0.129738E+03 0.845E-03 0.62 0.0 T 2 -129.7379372 0.157022E-05 0.100E-02 0.61 1.2 T 3 -129.7379390 -0.170965E-05 0.668E-03 0.62 1.8 T 4 -129.7379394 -0.397709E-06 0.332E-03 0.62 3.6 T 5 -129.7379394 -0.192497E-07 0.839E-04 0.62 14.1 T 6 -129.7379394 -0.296441E-07 0.422E-04 0.62 27.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.032 sec * total energy : -128.0810197 Eh change -0.8888648E-05 Eh gradient norm : 0.0016977 Eh/α predicted -0.5327907E-05 ( -40.06%) displ. norm : 0.1332713 α lambda -0.2421464E-04 maximum displ.: 0.0590532 α in ANC's #7, #8, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -129.7379902 -0.129738E+03 0.414E-02 0.62 0.0 T 2 -129.7379862 0.405340E-05 0.402E-02 0.61 1.0 T 3 -129.7379908 -0.467242E-05 0.249E-02 0.62 1.0 T 4 -129.7379911 -0.287691E-06 0.243E-02 0.62 1.0 T 5 -129.7379946 -0.348667E-05 0.372E-03 0.62 3.2 T 6 -129.7379947 -0.939340E-07 0.215E-03 0.62 5.5 T 7 -129.7379947 -0.250405E-07 0.132E-03 0.62 8.9 T 8 -129.7379948 -0.196972E-07 0.701E-04 0.62 16.8 T 9 -129.7379948 -0.371284E-08 0.514E-04 0.62 22.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.033 sec * total energy : -128.0810343 Eh change -0.1466601E-04 Eh gradient norm : 0.0024939 Eh/α predicted -0.1221419E-04 ( -16.72%) displ. norm : 0.0201116 α lambda -0.6736736E-05 maximum displ.: 0.0086596 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -129.7379821 -0.129738E+03 0.627E-03 0.62 0.0 T 2 -129.7379822 -0.411646E-07 0.534E-03 0.62 2.2 T 3 -129.7379822 -0.743046E-07 0.384E-03 0.62 3.1 T 4 -129.7379822 0.367822E-08 0.223E-03 0.62 5.3 T 5 -129.7379823 -0.308456E-07 0.117E-03 0.62 10.1 T 6 -129.7379823 -0.190493E-07 0.416E-04 0.62 28.3 T 7 -129.7379823 -0.487489E-09 0.267E-04 0.62 44.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.036 sec * total energy : -128.0810400 Eh change -0.5633087E-05 Eh gradient norm : 0.0016072 Eh/α predicted -0.3381744E-05 ( -39.97%) displ. norm : 0.1083797 α lambda -0.1607625E-04 maximum displ.: 0.0467438 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -129.7379601 -0.129738E+03 0.310E-02 0.61 0.0 T 2 -129.7379575 0.266060E-05 0.243E-02 0.62 1.0 T 3 -129.7379548 0.260905E-05 0.220E-02 0.61 1.0 T 4 -129.7379596 -0.470725E-05 0.213E-02 0.62 1.0 T 5 -129.7379629 -0.338894E-05 0.295E-03 0.62 4.0 T 6 -129.7379631 -0.130130E-06 0.144E-03 0.62 8.2 T 7 -129.7379631 -0.342018E-08 0.124E-03 0.62 9.5 T 8 -129.7379631 -0.683985E-08 0.571E-04 0.62 20.7 T 9 -129.7379631 -0.912650E-09 0.457E-04 0.62 25.8 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.034 sec * total energy : -128.0810506 Eh change -0.1065053E-04 Eh gradient norm : 0.0020343 Eh/α predicted -0.8080694E-05 ( -24.13%) displ. norm : 0.0349991 α lambda -0.5143164E-05 maximum displ.: 0.0158966 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -129.7379429 -0.129738E+03 0.955E-03 0.62 0.0 T 2 -129.7379429 0.411493E-07 0.604E-03 0.61 2.0 T 3 -129.7379419 0.930140E-06 0.938E-03 0.62 1.3 T 4 -129.7379430 -0.102138E-05 0.301E-03 0.62 3.9 T 5 -129.7379430 -0.471026E-07 0.827E-04 0.62 14.3 T 6 -129.7379430 -0.276233E-08 0.510E-04 0.62 23.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.036 sec * total energy : -128.0810551 Eh change -0.4521382E-05 Eh gradient norm : 0.0014307 Eh/α predicted -0.2575702E-05 ( -43.03%) displ. norm : 0.1645866 α lambda -0.1451374E-04 maximum displ.: 0.0736975 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -129.7378771 -0.129738E+03 0.452E-02 0.62 0.0 T 2 -129.7378777 -0.584196E-06 0.285E-02 0.61 1.0 T 3 -129.7378761 0.163607E-05 0.289E-02 0.62 1.0 T 4 -129.7378783 -0.222601E-05 0.110E-02 0.62 1.1 T 5 -129.7378788 -0.499445E-06 0.285E-03 0.62 4.1 T 6 -129.7378788 0.474334E-07 0.301E-03 0.62 3.9 T 7 -129.7378789 -0.112448E-06 0.110E-03 0.62 10.8 T 8 -129.7378789 -0.131041E-07 0.792E-04 0.62 14.9 T 9 -129.7378789 -0.264654E-08 0.702E-04 0.62 16.8 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.033 sec * total energy : -128.0810665 Eh change -0.1132892E-04 Eh gradient norm : 0.0014918 Eh/α predicted -0.7348822E-05 ( -35.13%) displ. norm : 0.0660368 α lambda -0.3831118E-05 maximum displ.: 0.0299658 α in ANC's #4, #7, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -129.7379160 -0.129738E+03 0.185E-02 0.61 0.0 T 2 -129.7379160 -0.620909E-08 0.118E-02 0.62 1.0 T 3 -129.7379153 0.711913E-06 0.102E-02 0.61 1.2 T 4 -129.7379151 0.176311E-06 0.745E-03 0.62 1.6 T 5 -129.7379163 -0.117153E-05 0.147E-03 0.61 8.0 T 6 -129.7379163 -0.400757E-08 0.901E-04 0.61 13.1 T 7 -129.7379163 -0.450947E-08 0.455E-04 0.61 25.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.033 sec * total energy : -128.0810712 Eh change -0.4695536E-05 Eh gradient norm : 0.0008916 Eh/α predicted -0.1920741E-05 ( -59.09%) displ. norm : 0.1042279 α lambda -0.5624849E-05 maximum displ.: 0.0485084 α in ANC's #4, #7, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 52 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0439587 Eh -27.5845 kcal/mol total RMSD : 1.3574766 a0 0.7183 Å total power (kW/mol): -2.2194905 (step) -8.8212 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.084 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.290 sec ( 2.216%) ANC generation ... 0 min, 0.022 sec ( 0.167%) coordinate transformation ... 0 min, 0.002 sec ( 0.013%) single point calculation ... 0 min, 12.713 sec ( 97.168%) optimization log ... 0 min, 0.013 sec ( 0.097%) hessian update ... 0 min, 0.004 sec ( 0.033%) rational function ... 0 min, 0.018 sec ( 0.135%) ================ final structure: ================ 72 xtb: 6.5.1 (b24c23e) N -2.03808299993070 1.07047381513682 5.55101090137269 Mo -3.65665839292290 2.26270494665442 5.14132706577728 N -4.57860011402384 1.57774161848643 6.90855729136354 C -4.20921030793630 2.04289676320971 8.22229162002991 C -2.70289837589867 2.32295383839900 8.14351138719965 N -2.37271051776158 3.10937623842733 6.92806952398342 C -0.95106113751052 2.90428637925639 6.57211146713992 C -0.74839643306574 1.46665397636657 6.03749771537959 C -2.66275821318228 4.53965785318535 7.17216949430218 C -3.30083377492429 5.14551857375104 5.92608530049920 N -4.28228063734905 4.20117956492585 5.41571916867748 H -0.01393055970650 1.47320955029421 5.22156517451632 H -0.38959354110118 0.77915620023917 6.81556935687848 H -0.70845227193954 3.61618803899230 5.77759466841918 H -0.30890278240147 3.08942304228173 7.44230846589320 H -3.78670544974937 6.10333001150435 6.14571366278448 H -2.55018330115353 5.29530132142714 5.13617586992230 H -3.37769904349064 4.62433334521676 7.99621469772916 H -1.75207105680480 5.08327169261820 7.44545301187007 H -4.40556416265724 1.27883045419162 8.98213673313505 H -4.79682649381056 2.93712896674536 8.47658619856640 H -2.18863876654721 1.35917739876553 8.10138899869231 H -2.36169534897687 2.85655843806637 9.03746233196406 C -2.46412737924238 -0.04270714386150 5.05401865863153 N -3.73808137550382 0.13334817975786 4.69963949254061 C -4.60037762457342 -0.70441062264422 4.06874962087999 O -5.64258553221582 -0.24477916133440 3.61644142409187 C -4.26345173052335 -2.15356428556654 3.97765862861580 C -4.49378441822749 -2.83395688266912 2.78428985811909 C -4.20766935358567 -4.18491364630046 2.68970136728130 C -3.70715175290957 -4.87523950438773 3.78189488015696 C -3.50400744622729 -4.19310440109907 4.97000845422855 Br -2.83055987854079 -5.12264410185261 6.49105286306158 C -3.77316008940942 -2.84056609447991 5.08485280355878 C -5.41780071195574 4.67627683977574 4.97137210099287 N -5.89048640552504 5.86547818200721 5.24026829915700 C -7.03653997543977 6.23434179046864 4.60103152636558 O -7.43116985085315 5.74919315010552 3.54187857516813 C -7.78367346200146 7.31823807251469 5.29176437166953 C -8.81331053119884 7.98093700562183 4.62892309709289 C -9.54995089652450 8.95546696062286 5.27829547420029 C -9.27536067248544 9.27306714375013 6.59864571537302 C -8.24833868835140 8.60626425709107 7.24560759983091 Br -7.87053808202274 9.01177568513527 9.06351214809411 C -7.49471136628853 7.63847940106375 6.61363790695544 C -5.61761521182960 2.01029944323297 6.29058156867599 N -6.64449805828014 2.65670254611265 6.71705144502398 C -7.67829126649430 2.96651093093744 5.88066745913207 O -7.83470569252815 2.43815827142296 4.78116218066636 C -8.61650304385584 3.97118349395380 6.43091270261536 C -8.51039194506247 4.44793738611729 7.73480331000041 C -9.40393398504951 5.39536951191334 8.20143769030424 C -10.40282594268788 5.88303590733375 7.37503902250728 C -10.49385414710558 5.40672728650942 6.07647534669846 Br -11.86017732532535 6.06919789253995 4.94092629477715 C -9.61895116674316 4.45527842511269 5.59446537549678 H -1.86744270417651 -0.94572474317009 4.88348108683709 H -4.89233420001590 -2.28764759908479 1.94344708111316 H -4.37974531762734 -4.70713902673183 1.76182972380879 H -3.48616472584548 -5.92896265829229 3.71394780006060 H -3.63725893958780 -2.33672657373636 6.03054443173581 H -6.02264364670993 3.99501390351893 4.35725481065364 H -9.02145224427225 7.71209331501322 3.60358732309512 H -10.34949390908659 9.46199944053424 4.76070589548673 H -9.85167784906184 10.02427857174442 7.11626053484893 H -6.69645336138397 7.12053657798890 7.12062684816432 H -5.46560339499970 1.85040532806021 5.10703095820518 H -7.73231677515159 4.05803347761411 8.37136568399123 H -9.32679323308359 5.75970229954682 9.21424149149223 H -11.10640514346534 6.62008239012595 7.72950275314628 H -9.67999169357343 4.08158150518565 4.58202123071048 N -2.91477917061747 2.67004984467021 3.65287497844289 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0516 N1-C8=1.4342 N1-C24=1.2914 Mo2-N1=2.0516 Mo2-N3=2.1077 Mo2-N6=2.3575 Mo2-N11=2.0553 Mo2-C24=2.5971 Mo2-N25=2.1762 Mo2-C46=2.2869 Mo2-H67=1.8557 Mo2-N72=1.7123 N3-Mo2=2.1077 N3-C4=1.4418 N3-C46=1.2840 C4-N3=1.4418 C4-C5=1.5341 C4-H20=1.0953 C4-H21=1.0998 C5-C4=1.5341 C5-N6=1.4849 C5-H22=1.0932 C5-H23=1.0956 N6-Mo2=2.3575 N6-C5=1.4849 N6-C7=1.4798 N6-C9=1.4797 C7-N6=1.4798 C7-C8=1.5471 C7-H14=1.0940 C7-H15=1.0972 C8-N1=1.4342 C8-C7=1.5471 C8-H12=1.0978 C8-H13=1.0985 C9-N6=1.4797 C9-C10=1.5254 C9-H18=1.0942 C9-H19=1.0952 C10-C9=1.5254 C10-N11=1.4545 C10-H16=1.0962 C10-H17=1.0999 N11-Mo2=2.0553 N11-C10=1.4545 N11-C35=1.3087 H12-C8=1.0978 H13-C8=1.0985 H14-C7=1.0940 H15-C7=1.0972 H16-C10=1.0962 H17-C10=1.0999 H18-C9=1.0942 H19-C9=1.0952 H20-C4=1.0953 H21-C4=1.0998 H22-C5=1.0932 H23-C5=1.0956 C24-N1=1.2914 C24-Mo2=2.5971 C24-N25=1.3340 C24-H57=1.0957 N25-Mo2=2.1762 N25-C24=1.3340 N25-C26=1.3577 C26-N25=1.3577 C26-O27=1.2256 C26-C28=1.4906 O27-C26=1.2256 C28-C26=1.4906 C28-C29=1.3929 C28-C34=1.3922 C29-C28=1.3929 C29-C30=1.3842 C29-H58=1.0790 C30-C29=1.3842 C30-C31=1.3856 C30-H59=1.0786 C31-C30=1.3856 C31-C32=1.3850 C31-H60=1.0788 C32-C31=1.3850 C32-Br33=1.9056 C32-C34=1.3838 Br33-C32=1.9056 C34-C28=1.3922 C34-C32=1.3838 C34-H61=1.0801 C35-N11=1.3087 C35-N36=1.3076 C35-H62=1.0987 N36-C35=1.3076 N36-C37=1.3631 C37-N36=1.3631 C37-O38=1.2300 C37-C39=1.4867 O38-C37=1.2300 C39-C37=1.4867 C39-C40=1.3924 C39-C45=1.3905 C40-C39=1.3924 C40-C41=1.3835 C40-H63=1.0802 C41-C40=1.3835 C41-C42=1.3855 C41-H64=1.0788 C42-C41=1.3855 C42-C43=1.3849 C42-H65=1.0791 C43-C42=1.3849 C43-Br44=1.9005 C43-C45=1.3798 Br44-C43=1.9005 C45-C39=1.3905 C45-C43=1.3798 C45-H66=1.0782 C46-Mo2=2.2869 C46-N3=1.2840 C46-N47=1.2862 C46-H67=1.2039 N47-C46=1.2862 N47-C48=1.3654 C48-N47=1.3654 C48-O49=1.2299 C48-C50=1.4807 O49-C48=1.2299 C50-C48=1.4807 C50-C51=1.3924 C50-C56=1.3924 C51-C50=1.3924 C51-C52=1.3834 C51-H68=1.0783 C52-C51=1.3834 C52-C53=1.3851 C52-H69=1.0791 C53-C52=1.3851 C53-C54=1.3862 C53-H70=1.0788 C54-C53=1.3862 C54-Br55=1.8961 C54-C56=1.3795 Br55-C54=1.8961 C56-C50=1.3924 C56-C54=1.3795 C56-H71=1.0809 H57-C24=1.0957 H58-C29=1.0790 H59-C30=1.0786 H60-C31=1.0788 H61-C34=1.0801 H62-C35=1.0987 H63-C40=1.0802 H64-C41=1.0788 H65-C42=1.0791 H66-C45=1.0782 H67-Mo2=1.8557 H67-C46=1.2039 H68-C51=1.0783 H69-C52=1.0791 H70-C53=1.0788 H71-C56=1.0809 N72-Mo2=1.7123 C H Rav=1.0928 sigma=0.0235 Rmin=1.0782 Rmax=1.2039 27 C C Rav=1.4177 sigma=0.0554 Rmin=1.3795 Rmax=1.5471 24 N C Rav=1.3782 sigma=0.0741 Rmin=1.2840 Rmax=1.4849 15 O C Rav=1.2285 sigma=0.0021 Rmin=1.2256 Rmax=1.2300 3 Br C Rav=1.9007 sigma=0.0039 Rmin=1.8961 Rmax=1.9056 3 Mo H Rav=1.8557 sigma=0.0000 Rmin=1.8557 Rmax=1.8557 1 Mo C Rav=2.4420 sigma=0.1551 Rmin=2.2869 Rmax=2.5971 2 Mo N Rav=2.0768 sigma=0.1931 Rmin=1.7123 Rmax=2.3575 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.07 C24-N1-Mo2= 99.43 C24-N1-C8=131.71 N3-Mo2-N1= 89.36 N6-Mo2-N1= 68.14 N6-Mo2-N3= 73.71 N11-Mo2-N1=139.60 N11-Mo2-N3= 93.52 N11-Mo2-N6= 74.09 C24-Mo2-N1= 29.38 C24-Mo2-N3= 86.59 C24-Mo2-N6= 95.41 C24-Mo2-N11=168.96 N25-Mo2-N1= 60.09 N25-Mo2-N3= 80.55 N25-Mo2-N6=121.71 N25-Mo2-N11=159.81 N25-Mo2-C24= 30.88 C46-Mo2-N1=120.80 C46-Mo2-N3= 33.66 C46-Mo2-N6= 97.23 C46-Mo2-N11= 77.06 C46-Mo2-C24=108.22 C46-Mo2-N25= 87.82 H67-Mo2-N1=130.06 H67-Mo2-N3= 61.11 H67-Mo2-N6=128.66 H67-Mo2-N11= 85.14 H67-Mo2-C24=104.46 H67-Mo2-N25= 75.07 H67-Mo2-C46= 31.67 N72-Mo2-N1= 88.28 N72-Mo2-N3=174.70 N72-Mo2-N6=109.72 N72-Mo2-N11= 91.35 N72-Mo2-C24= 89.03 N72-Mo2-N25= 94.16 N72-Mo2-C46=146.58 N72-Mo2-H67=117.33 C4-N3-Mo2=123.17 C46-N3-Mo2= 80.85 C46-N3-C4=122.49 C5-C4-N3=105.29 H20-C4-N3=111.17 H20-C4-C5=109.81 H21-C4-N3=109.64 H21-C4-C5=112.83 H21-C4-H20=108.12 N6-C5-C4=110.92 H22-C5-C4=107.63 H22-C5-N6=109.32 H23-C5-C4=110.66 H23-C5-N6=109.92 H23-C5-H22=108.32 C5-N6-Mo2=108.00 C7-N6-Mo2=106.93 C7-N6-C5=109.70 C9-N6-Mo2=111.43 C9-N6-C5=109.47 C9-N6-C7=111.22 C8-C7-N6=109.74 H14-C7-N6=107.31 H14-C7-C8=108.94 H15-C7-N6=110.37 H15-C7-C8=110.74 H15-C7-H14=109.66 C7-C8-N1=104.84 H12-C8-N1=110.56 H12-C8-C7=109.81 H13-C8-N1=111.17 H13-C8-C7=112.31 H13-C8-H12=108.16 C10-C9-N6=109.34 H18-C9-N6=109.09 H18-C9-C10=108.13 H19-C9-N6=110.97 H19-C9-C10=110.76 H19-C9-H18=108.48 N11-C10-C9=108.12 H16-C10-C9=111.64 H16-C10-N11=109.79 H17-C10-C9=110.81 H17-C10-N11=107.27 H17-C10-H16=109.11 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=254.86 N3-Mo2-N1-C24= 84.19 N6-Mo2-N1-C8=327.53 N6-Mo2-N1-C24=156.86 N11-Mo2-N1-C8=349.54 N11-Mo2-N1-C24=178.87 C24-Mo2-N1-C8=170.67 N25-Mo2-N1-C8=175.40 N25-Mo2-N1-C24= 4.73 C46-Mo2-N1-C8=242.20 C46-Mo2-N1-C24= 71.53 H67-Mo2-N1-C8=204.70 H67-Mo2-N1-C24= 34.03 N72-Mo2-N1-C8= 79.61 N72-Mo2-N1-C24=268.93 C4-N3-Mo2-N1= 76.85 C4-N3-Mo2-N6= 9.47 C4-N3-Mo2-N11=297.17 C4-N3-Mo2-C24=106.11 C4-N3-Mo2-N25=136.61 C4-N3-Mo2-C46=236.99 C4-N3-Mo2-H67=214.69 C4-N3-Mo2-N72=140.40 C46-N3-Mo2-N1=199.85 C46-N3-Mo2-N6=132.47 C46-N3-Mo2-N11= 60.18 C46-N3-Mo2-C24=229.12 C46-N3-Mo2-N25=259.61 C46-N3-Mo2-H67=337.70 C46-N3-Mo2-N72=263.41 C5-C4-N3-Mo2=326.86 C5-C4-N3-C46=225.85 H20-C4-N3-Mo2=208.00 H20-C4-N3-C46=106.99 H21-C4-N3-Mo2= 88.51 H21-C4-N3-C46=347.50 N6-C5-C4-N3= 47.20 N6-C5-C4-H20=166.97 N6-C5-C4-H21=287.66 H22-C5-C4-N3=287.66 H22-C5-C4-H20= 47.42 H22-C5-C4-H21=168.11 H23-C5-C4-N3=169.47 H23-C5-C4-H20=289.24 H23-C5-C4-H21= 49.93 C5-N6-Mo2-N1=281.82 C5-N6-Mo2-N3= 17.82 C5-N6-Mo2-N11=116.44 C5-N6-Mo2-C24=292.98 C5-N6-Mo2-N25=310.26 C5-N6-Mo2-C46= 42.16 C5-N6-Mo2-H67= 46.37 C5-N6-Mo2-N72=202.08 C7-N6-Mo2-N1= 39.81 C7-N6-Mo2-N3=135.82 C7-N6-Mo2-N11=234.44 C7-N6-Mo2-C24= 50.98 C7-N6-Mo2-N25= 68.26 C7-N6-Mo2-C46=160.16 C7-N6-Mo2-H67=164.37 C7-N6-Mo2-N72=320.07 C9-N6-Mo2-N1=161.54 C9-N6-Mo2-N3=257.55 C9-N6-Mo2-N11=356.17 C9-N6-Mo2-C24=172.71 C9-N6-Mo2-N25=189.99 C9-N6-Mo2-C46=281.89 C9-N6-Mo2-H67=286.10 C9-N6-Mo2-N72= 81.80 Mo2-N6-C5-C4=319.13 Mo2-N6-C5-H22= 77.66 Mo2-N6-C5-H23=196.43 C7-N6-C5-C4=202.93 C7-N6-C5-H22=321.46 C7-N6-C5-H23= 80.22 C9-N6-C5-C4= 80.62 C9-N6-C5-H22=199.15 C9-N6-C5-H23=317.92 C8-C7-N6-Mo2=313.74 C8-C7-N6-C5= 70.62 C8-C7-N6-C9=191.88 H14-C7-N6-Mo2= 71.98 H14-C7-N6-C5=188.86 H14-C7-N6-C9=310.11 H15-C7-N6-Mo2=191.42 H15-C7-N6-C5=308.30 H15-C7-N6-C9= 69.56 C7-C8-N1-Mo2= 15.79 C7-C8-N1-C24=183.43 H12-C8-N1-Mo2=257.51 H12-C8-N1-C24= 65.15 H13-C8-N1-Mo2=137.37 H13-C8-N1-C24=305.01 N1-C8-C7-N6= 24.10 N1-C8-C7-H14=266.89 N1-C8-C7-H15=146.20 H12-C8-C7-N6=142.89 H12-C8-C7-H14= 25.67 H12-C8-C7-H15=264.99 H13-C8-C7-N6=263.28 H13-C8-C7-H14=146.06 H13-C8-C7-H15= 25.37 C10-C9-N6-Mo2=339.99 C10-C9-N6-C5=220.58 C10-C9-N6-C7= 99.19 H18-C9-N6-Mo2= 98.05 H18-C9-N6-C5=338.65 H18-C9-N6-C7=217.26 H19-C9-N6-Mo2=217.52 H19-C9-N6-C5= 98.11 H19-C9-N6-C7=336.72 N11-C10-C9-N6= 42.97 N11-C10-C9-H18=284.30 N11-C10-C9-H19=165.57 H16-C10-C9-N6=163.83 H16-C10-C9-H18= 45.17 H16-C10-C9-H19=286.43 H17-C10-C9-N6=285.67 H17-C10-C9-H18=167.01 H17-C10-C9-H19= 48.27 CMA Distance (Angstroems) --------------------------- R(CMA): 3.4757 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 231 : : # atomic orbitals 227 : : # shells 121 : : # electrons 232 : : 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 -129.7379163 -0.129738E+03 0.344E-04 0.61 0.0 T 2 -129.7379163 0.673055E-09 0.383E-04 0.62 30.7 T 3 -129.7379163 -0.119002E-08 0.249E-04 0.61 47.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8625926 -23.4723 ... ... ... ... 110 2.0000 -0.4247278 -11.5574 111 2.0000 -0.4197319 -11.4215 112 2.0000 -0.4177808 -11.3684 113 2.0000 -0.4098783 -11.1534 114 2.0000 -0.4014110 -10.9229 115 2.0000 -0.3957838 -10.7698 116 2.0000 -0.3494302 -9.5085 (HOMO) 117 0.0000 -0.3268312 -8.8935 (LUMO) 118 -0.3200812 -8.7099 119 -0.3104416 -8.4475 120 -0.3033106 -8.2535 121 -0.2902638 -7.8985 ... ... ... 227 1.3731104 37.3642 ------------------------------------------------------------- HL-Gap 0.0225990 Eh 0.6149 eV Fermi-level -0.3381311 Eh -9.2010 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.002 sec ( 1.632%) Dispersion ... 0 min, 0.001 sec ( 1.012%) classical contributions ... 0 min, 0.000 sec ( 0.128%) integral evaluation ... 0 min, 0.010 sec ( 9.490%) iterations ... 0 min, 0.055 sec ( 52.791%) molecular gradient ... 0 min, 0.035 sec ( 34.019%) printout ... 0 min, 0.001 sec ( 0.890%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -128.081071154866 Eh :: :: total w/o Gsasa/hb -128.038290971687 Eh :: :: gradient norm 0.000894365819 Eh/a0 :: :: HOMO-LUMO gap 0.614949811854 eV :: ::.................................................:: :: SCC energy -129.737916282330 Eh :: :: -> isotropic ES 0.312787064171 Eh :: :: -> anisotropic ES -0.028463615011 Eh :: :: -> anisotropic XC 0.059610544945 Eh :: :: -> dispersion -0.120531492583 Eh :: :: -> Gsolv -0.117413584959 Eh :: :: -> Gelec -0.074633401779 Eh :: :: -> Gsasa -0.047304063052 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.653703806910 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 : 0.00089 estimated CPU time 19.96 min estimated wall time 1.72 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.49 12.52 15.49 16.84 22.68 24.81 eigval : 33.09 39.88 45.05 48.82 54.07 64.55 eigval : 69.65 80.86 95.40 101.43 111.84 117.46 eigval : 128.12 133.10 143.21 152.99 156.54 164.39 eigval : 166.88 168.91 171.07 181.96 196.75 197.92 eigval : 205.10 215.05 226.51 235.61 256.46 260.66 eigval : 269.27 273.61 281.86 283.36 285.23 287.83 eigval : 292.10 307.47 311.25 318.77 329.60 344.81 eigval : 350.68 359.70 367.66 387.98 389.48 390.02 eigval : 404.18 408.96 436.51 441.97 452.76 456.13 eigval : 462.38 482.39 484.21 491.68 505.23 545.15 eigval : 572.50 588.89 616.70 618.57 619.44 632.80 eigval : 634.69 636.35 644.99 650.33 655.61 682.34 eigval : 699.44 704.84 705.76 717.16 729.32 784.92 eigval : 796.87 797.38 801.37 815.37 829.35 849.42 eigval : 854.17 864.59 881.06 884.95 887.30 892.17 eigval : 898.69 903.73 907.45 916.50 926.08 927.03 eigval : 928.61 935.65 938.32 958.29 971.13 978.90 eigval : 984.47 986.48 1006.37 1035.51 1043.54 1048.50 eigval : 1058.46 1063.85 1073.87 1093.47 1095.30 1096.84 eigval : 1099.18 1112.72 1116.26 1118.78 1119.25 1119.97 eigval : 1140.96 1143.47 1151.51 1156.89 1168.48 1171.97 eigval : 1175.95 1176.75 1177.04 1184.58 1209.12 1220.61 eigval : 1225.57 1229.86 1239.76 1244.21 1252.54 1256.19 eigval : 1260.43 1285.37 1289.30 1290.71 1298.38 1312.82 eigval : 1321.69 1324.34 1325.95 1326.15 1328.94 1336.60 eigval : 1396.59 1401.01 1402.08 1410.63 1412.02 1423.32 eigval : 1435.70 1437.85 1437.96 1441.02 1441.29 1447.02 eigval : 1449.66 1455.86 1468.13 1556.81 1564.01 1564.82 eigval : 1574.00 1579.55 1579.99 1584.53 1595.66 1616.90 eigval : 1631.06 1642.78 1732.68 1844.97 2843.30 2878.76 eigval : 2881.69 2886.04 2894.09 2913.91 2923.76 2938.47 eigval : 2939.59 2942.43 2945.13 2962.46 2968.97 2978.62 eigval : 3085.58 3087.82 3090.36 3095.89 3099.13 3099.41 eigval : 3105.33 3107.74 3109.03 3111.13 3112.58 3112.60 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8625926 -23.4723 ... ... ... ... 104 2.0000 -0.4379030 -11.9159 105 2.0000 -0.4345756 -11.8254 106 2.0000 -0.4314211 -11.7396 107 2.0000 -0.4303052 -11.7092 108 2.0000 -0.4289527 -11.6724 109 2.0000 -0.4280740 -11.6485 110 2.0000 -0.4247274 -11.5574 111 2.0000 -0.4197314 -11.4215 112 2.0000 -0.4177803 -11.3684 113 2.0000 -0.4098779 -11.1533 114 2.0000 -0.4014110 -10.9229 115 2.0000 -0.3957839 -10.7698 116 2.0000 -0.3494309 -9.5085 (HOMO) 117 0.0000 -0.3268308 -8.8935 (LUMO) 118 -0.3200807 -8.7098 119 -0.3104407 -8.4475 120 -0.3033102 -8.2535 121 -0.2902635 -7.8985 122 -0.2801308 -7.6227 123 -0.2787085 -7.5840 124 -0.2733540 -7.4383 125 -0.2712028 -7.3798 126 -0.2659457 -7.2367 127 -0.2627919 -7.1509 ... ... ... 227 1.3731110 37.3643 ------------------------------------------------------------- HL-Gap 0.0226001 Eh 0.6150 eV Fermi-level -0.3381312 Eh -9.2010 eV # Z covCN q C6AA α(0) 1 7 N 2.776 -0.130 23.816 7.248 2 42 Mo 7.447 0.619 356.638 38.841 3 7 N 2.672 -0.294 27.576 7.799 4 6 C 3.774 0.021 20.246 6.411 5 6 C 3.784 -0.032 21.155 6.552 6 7 N 3.441 -0.079 22.776 7.088 7 6 C 3.785 -0.040 21.305 6.575 8 6 C 3.757 -0.019 20.969 6.529 9 6 C 3.768 -0.029 21.137 6.552 10 6 C 3.828 -0.007 20.679 6.471 11 7 N 2.676 -0.203 25.406 7.486 12 1 H 0.924 0.125 1.574 1.962 13 1 H 0.923 0.114 1.664 2.017 14 1 H 0.924 0.122 1.598 1.977 15 1 H 0.924 0.121 1.602 1.979 16 1 H 0.924 0.094 1.838 2.120 17 1 H 0.923 0.090 1.876 2.142 18 1 H 0.924 0.090 1.875 2.142 19 1 H 0.924 0.113 1.667 2.019 20 1 H 0.924 0.079 1.985 2.203 21 1 H 0.923 0.048 2.349 2.397 22 1 H 0.924 0.093 1.850 2.127 23 1 H 0.924 0.109 1.708 2.044 24 6 C 3.303 0.130 23.509 7.758 25 7 N 2.748 -0.210 25.559 7.509 26 6 C 2.765 0.290 22.077 7.695 27 8 O 0.861 -0.452 22.746 6.394 28 6 C 2.975 -0.019 28.480 8.754 29 6 C 2.921 -0.018 28.464 8.749 30 6 C 2.922 -0.018 28.464 8.749 31 6 C 2.987 -0.025 28.620 8.776 32 6 C 2.916 0.090 25.992 8.360 33 35 Br 1.070 -0.153 189.267 22.182 34 6 C 2.999 -0.038 28.938 8.824 35 6 C 2.919 0.188 23.991 8.032 36 7 N 1.837 -0.379 30.760 8.219 37 6 C 2.821 0.293 22.038 7.692 38 8 O 0.857 -0.514 24.100 6.582 39 6 C 2.981 -0.023 28.572 8.768 40 6 C 2.922 -0.021 28.535 8.760 41 6 C 2.922 -0.023 28.582 8.767 42 6 C 2.993 -0.029 28.720 8.791 43 6 C 2.919 0.082 26.178 8.390 44 35 Br 1.080 -0.158 189.416 22.191 45 6 C 3.005 -0.036 28.885 8.816 46 6 C 3.633 0.229 17.369 5.999 47 7 N 1.836 -0.365 30.369 8.167 48 6 C 2.803 0.307 21.800 7.649 49 8 O 0.858 -0.514 24.086 6.580 50 6 C 2.981 -0.023 28.570 8.768 51 6 C 2.920 -0.029 28.724 8.789 52 6 C 2.921 -0.025 28.620 8.773 53 6 C 2.997 -0.029 28.714 8.790 54 6 C 2.917 0.079 26.237 8.400 55 35 Br 1.081 -0.148 189.128 22.174 56 6 C 3.005 -0.024 28.595 8.772 57 1 H 0.924 0.089 1.890 2.150 58 1 H 0.926 0.061 2.193 2.316 59 1 H 0.926 0.080 1.974 2.197 60 1 H 0.926 0.086 1.919 2.166 61 1 H 0.926 0.056 2.241 2.341 62 1 H 0.923 0.049 2.336 2.390 63 1 H 0.926 0.052 2.295 2.369 64 1 H 0.926 0.073 2.054 2.241 65 1 H 0.926 0.079 1.993 2.207 66 1 H 0.926 0.056 2.243 2.342 67 1 H 1.737 0.146 1.410 1.854 68 1 H 0.926 0.061 2.190 2.314 69 1 H 0.926 0.084 1.941 2.179 70 1 H 0.926 0.085 1.930 2.173 71 1 H 0.926 0.046 2.367 2.406 72 7 N 0.857 -0.523 34.430 8.521 Mol. C6AA /au·bohr⁶ : 92691.037721 Mol. C8AA /au·bohr⁸ : 2994607.417964 Mol. α(0) /au : 486.464985 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 3.541 -- 24 C 1.526 8 C 0.986 2 Mo 0.713 25 N 0.130 2 42 Mo 7.025 -- 72 N 2.623 11 N 0.736 1 N 0.713 25 N 0.592 6 N 0.527 3 N 0.424 67 H 0.283 46 C 0.204 47 N 0.115 3 7 N 3.275 -- 46 C 1.510 4 C 0.979 2 Mo 0.424 47 N 0.137 4 6 C 3.976 -- 5 C 0.992 3 N 0.979 20 H 0.957 21 H 0.954 5 6 C 3.956 -- 4 C 0.992 6 N 0.962 23 H 0.955 22 H 0.951 6 7 N 3.555 -- 7 C 0.964 5 C 0.962 9 C 0.961 2 Mo 0.527 7 6 C 3.946 -- 8 C 0.983 6 N 0.964 15 H 0.955 14 H 0.944 8 6 C 3.951 -- 1 N 0.986 7 C 0.983 13 H 0.942 12 H 0.934 9 6 C 3.955 -- 10 C 0.991 6 N 0.961 18 H 0.956 19 H 0.955 10 6 C 3.970 -- 9 C 0.991 11 N 0.975 16 H 0.952 17 H 0.933 11 7 N 3.457 -- 35 C 1.430 10 C 0.975 2 Mo 0.736 36 N 0.125 12 1 H 0.981 -- 8 C 0.934 13 1 H 0.984 -- 8 C 0.942 14 1 H 0.985 -- 7 C 0.944 15 1 H 0.985 -- 7 C 0.955 16 1 H 0.990 -- 10 C 0.952 17 1 H 0.991 -- 10 C 0.933 18 1 H 0.991 -- 9 C 0.956 19 1 H 0.986 -- 9 C 0.955 20 1 H 0.991 -- 4 C 0.957 21 1 H 0.998 -- 4 C 0.954 22 1 H 0.991 -- 5 C 0.951 23 1 H 0.987 -- 5 C 0.955 24 6 C 3.959 -- 1 N 1.526 25 N 1.284 57 H 0.912 25 7 N 3.464 -- 24 C 1.284 26 C 1.175 2 Mo 0.592 1 N 0.130 27 O 0.127 26 6 C 3.929 -- 27 O 1.645 25 N 1.175 28 C 0.978 27 8 O 2.012 -- 26 C 1.645 25 N 0.127 28 6 C 3.984 -- 34 C 1.390 29 C 1.389 26 C 0.978 31 C 0.103 29 6 C 3.982 -- 30 C 1.444 28 C 1.389 58 H 0.967 30 6 C 3.986 -- 29 C 1.444 31 C 1.434 59 H 0.963 34 C 0.107 31 6 C 3.983 -- 30 C 1.434 32 C 1.407 60 H 0.964 28 C 0.103 32 6 C 3.943 -- 34 C 1.418 31 C 1.407 33 Br 0.985 33 35 Br 1.116 -- 32 C 0.985 34 6 C 3.987 -- 32 C 1.418 28 C 1.390 61 H 0.964 30 C 0.107 35 6 C 3.966 -- 36 N 1.453 11 N 1.430 62 H 0.884 36 7 N 3.035 -- 35 C 1.453 37 C 1.195 11 N 0.125 38 O 0.125 37 6 C 3.928 -- 38 O 1.633 36 N 1.195 39 C 1.001 38 8 O 1.941 -- 37 C 1.633 36 N 0.125 39 6 C 3.986 -- 40 C 1.391 45 C 1.385 37 C 1.001 42 C 0.102 40 6 C 3.985 -- 41 C 1.446 39 C 1.391 63 H 0.967 41 6 C 3.987 -- 40 C 1.446 42 C 1.433 64 H 0.965 45 C 0.106 42 6 C 3.983 -- 41 C 1.433 43 C 1.405 65 H 0.965 39 C 0.102 43 6 C 3.942 -- 45 C 1.430 42 C 1.405 44 Br 0.974 44 35 Br 1.098 -- 43 C 0.974 45 6 C 3.988 -- 43 C 1.430 39 C 1.385 66 H 0.964 41 C 0.106 46 6 C 3.971 -- 3 N 1.510 47 N 1.470 67 H 0.618 2 Mo 0.204 47 7 N 3.131 -- 46 C 1.470 48 C 1.169 3 N 0.137 49 O 0.120 2 Mo 0.115 48 6 C 3.930 -- 49 O 1.627 47 N 1.169 50 C 1.014 49 8 O 1.957 -- 48 C 1.627 47 N 0.120 50 6 C 3.984 -- 51 C 1.384 56 C 1.379 48 C 1.014 53 C 0.100 51 6 C 3.986 -- 52 C 1.448 50 C 1.384 68 H 0.964 52 6 C 3.986 -- 51 C 1.448 53 C 1.432 69 H 0.963 56 C 0.105 53 6 C 3.980 -- 52 C 1.432 54 C 1.401 70 H 0.964 50 C 0.100 54 6 C 3.943 -- 56 C 1.432 53 C 1.401 55 Br 0.981 55 35 Br 1.112 -- 54 C 0.981 56 6 C 3.985 -- 54 C 1.432 50 C 1.379 71 H 0.966 52 C 0.105 57 1 H 0.989 -- 24 C 0.912 58 1 H 0.995 -- 29 C 0.967 59 1 H 0.993 -- 30 C 0.963 60 1 H 0.992 -- 31 C 0.964 61 1 H 0.997 -- 34 C 0.964 62 1 H 0.996 -- 35 C 0.884 63 1 H 0.996 -- 40 C 0.967 64 1 H 0.994 -- 41 C 0.965 65 1 H 0.993 -- 42 C 0.965 66 1 H 0.997 -- 45 C 0.964 67 1 H 0.979 -- 46 C 0.618 2 Mo 0.283 68 1 H 0.995 -- 51 C 0.964 69 1 H 0.993 -- 52 C 0.963 70 1 H 0.992 -- 53 C 0.964 71 1 H 0.998 -- 56 C 0.966 72 7 N 2.978 -- 2 Mo 2.623 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.011 -1.528 5.377 full: 7.254 -2.546 4.779 23.009 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -184.508 70.624 9.572 48.255 48.100 174.936 q+dip: -170.472 94.222 0.324 47.123 23.421 170.148 full: -168.213 99.580 -0.105 45.581 19.575 168.317 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 883.2586896 center of mass at/Å : -5.9218082 2.9713199 5.8913547 moments of inertia/u·Å² : 0.5606844E+04 0.2268699E+05 0.2507566E+05 rotational constants/cm⁻¹ : 0.3006617E-02 0.7430529E-03 0.6722707E-03 * 74 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0515952 2 42 Mo 3 7 N 2.1076657 3 7 N 4 6 C 1.4417754 4 6 C 5 6 C 1.5341494 5 6 C 6 7 N 1.4848514 6 7 N 7 6 C 1.4798160 1 7 N 8 6 C 1.4341966 6 7 N 9 6 C 1.4796683 9 6 C 10 6 C 1.5254291 2 42 Mo 11 7 N 2.0553294 10 6 C 11 7 N 1.4544718 8 6 C 12 1 H 1.0978293 8 6 C 13 1 H 1.0985392 7 6 C 14 1 H 1.0940385 7 6 C 15 1 H 1.0972174 10 6 C 16 1 H 1.0962257 10 6 C 17 1 H 1.0999401 9 6 C 18 1 H 1.0942399 9 6 C 19 1 H 1.0952403 4 6 C 20 1 H 1.0953159 4 6 C 21 1 H 1.0998227 5 6 C 22 1 H 1.0932074 5 6 C 23 1 H 1.0955829 1 7 N 24 6 C 1.2913897 2 42 Mo 25 7 N 2.1762074 (max) 24 6 C 25 7 N 1.3339937 25 7 N 26 6 C 1.3577249 26 6 C 27 8 O 1.2255780 28 6 C 29 6 C 1.3928807 29 6 C 30 6 C 1.3841580 30 6 C 31 6 C 1.3856243 31 6 C 32 6 C 1.3849874 32 6 C 33 35 Br 1.9055583 28 6 C 34 6 C 1.3922057 32 6 C 34 6 C 1.3838326 11 7 N 35 6 C 1.3086512 35 6 C 36 7 N 1.3076456 36 7 N 37 6 C 1.3631299 37 6 C 38 8 O 1.2300029 39 6 C 40 6 C 1.3923654 40 6 C 41 6 C 1.3834856 41 6 C 42 6 C 1.3854944 42 6 C 43 6 C 1.3849044 43 6 C 44 35 Br 1.9005132 39 6 C 45 6 C 1.3904688 43 6 C 45 6 C 1.3798361 3 7 N 46 6 C 1.2839599 46 6 C 47 7 N 1.2861579 47 7 N 48 6 C 1.3653747 48 6 C 49 8 O 1.2298513 50 6 C 51 6 C 1.3923667 51 6 C 52 6 C 1.3833991 52 6 C 53 6 C 1.3851133 53 6 C 54 6 C 1.3861544 54 6 C 55 35 Br 1.8960956 50 6 C 56 6 C 1.3924420 54 6 C 56 6 C 1.3795087 24 6 C 57 1 H 1.0956992 29 6 C 58 1 H 1.0790332 30 6 C 59 1 H 1.0785525 31 6 C 60 1 H 1.0787886 34 6 C 61 1 H 1.0801186 35 6 C 62 1 H 1.0986785 40 6 C 63 1 H 1.0802377 41 6 C 64 1 H 1.0787694 42 6 C 65 1 H 1.0790669 45 6 C 66 1 H 1.0782016 (min) 2 42 Mo 67 1 H 1.8556535 46 6 C 67 1 H 1.2039377 51 6 C 68 1 H 1.0782569 52 6 C 69 1 H 1.0791019 53 6 C 70 1 H 1.0788447 56 6 C 71 1 H 1.0809342 2 42 Mo 72 7 N 1.7122514 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0927934 1.2039377 1.0782016 6 C 6 C 20 1.4009403 1.5341494 1.3795087 6 C 7 N 15 1.3781871 1.4848514 1.2839599 6 C 8 O 3 1.2284774 1.2300029 1.2255780 6 C 35 Br 3 1.9007224 1.9055583 1.8960956 1 H 42 Mo 1 1.8556535 1.8556535 1.8556535 7 N 42 Mo 5 2.0206098 2.1762074 1.7122514 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.49 12.52 15.49 16.84 22.68 24.81 eigval : 33.09 39.88 45.05 48.82 54.07 64.55 eigval : 69.65 80.86 95.40 101.43 111.84 117.46 eigval : 128.12 133.10 143.21 152.99 156.54 164.39 eigval : 166.88 168.91 171.07 181.96 196.75 197.92 eigval : 205.10 215.05 226.51 235.61 256.46 260.66 eigval : 269.27 273.61 281.86 283.36 285.23 287.83 eigval : 292.10 307.47 311.25 318.77 329.60 344.81 eigval : 350.68 359.70 367.66 387.98 389.48 390.02 eigval : 404.18 408.96 436.51 441.97 452.76 456.13 eigval : 462.38 482.39 484.21 491.68 505.23 545.15 eigval : 572.50 588.89 616.70 618.57 619.44 632.80 eigval : 634.69 636.35 644.99 650.33 655.61 682.34 eigval : 699.44 704.84 705.76 717.16 729.32 784.92 eigval : 796.87 797.38 801.37 815.37 829.35 849.42 eigval : 854.17 864.59 881.06 884.95 887.30 892.17 eigval : 898.69 903.73 907.45 916.50 926.08 927.03 eigval : 928.61 935.65 938.32 958.29 971.13 978.90 eigval : 984.47 986.48 1006.37 1035.51 1043.54 1048.50 eigval : 1058.46 1063.85 1073.87 1093.47 1095.30 1096.84 eigval : 1099.18 1112.72 1116.26 1118.78 1119.25 1119.97 eigval : 1140.96 1143.47 1151.51 1156.89 1168.48 1171.97 eigval : 1175.95 1176.75 1177.04 1184.58 1209.12 1220.61 eigval : 1225.57 1229.86 1239.76 1244.21 1252.54 1256.19 eigval : 1260.43 1285.37 1289.30 1290.71 1298.38 1312.82 eigval : 1321.69 1324.34 1325.95 1326.15 1328.94 1336.60 eigval : 1396.59 1401.01 1402.08 1410.63 1412.02 1423.32 eigval : 1435.70 1437.85 1437.96 1441.02 1441.29 1447.02 eigval : 1449.66 1455.86 1468.13 1556.81 1564.01 1564.82 eigval : 1574.00 1579.55 1579.99 1584.53 1595.66 1616.90 eigval : 1631.06 1642.78 1732.68 1844.97 2843.30 2878.76 eigval : 2881.69 2886.04 2894.09 2913.91 2923.76 2938.47 eigval : 2939.59 2942.43 2945.13 2962.46 2968.97 2978.62 eigval : 3085.58 3087.82 3090.36 3095.89 3099.13 3099.41 eigval : 3105.33 3107.74 3109.03 3111.13 3112.58 3112.60 reduced masses (amu) 1: 44.60 2: 44.04 3: 47.02 4: 42.37 5: 43.93 6: 38.17 7: 55.86 8: 50.43 9: 49.68 10: 47.88 11: 32.07 12: 40.89 13: 31.27 14: 40.27 15: 23.89 16: 26.80 17: 20.48 18: 18.61 19: 17.31 20: 26.27 21: 22.93 22: 31.75 23: 17.42 24: 19.86 25: 20.02 26: 17.06 27: 18.43 28: 22.16 29: 18.81 30: 19.23 31: 16.95 32: 14.78 33: 16.91 34: 14.12 35: 13.35 36: 14.96 37: 15.36 38: 15.08 39: 15.72 40: 24.51 41: 25.41 42: 30.18 43: 23.81 44: 20.03 45: 32.63 46: 28.70 47: 31.20 48: 30.57 49: 21.15 50: 19.09 51: 18.73 52: 17.99 53: 23.90 54: 14.30 55: 18.09 56: 13.55 57: 13.42 58: 10.02 59: 11.09 60: 12.64 61: 12.06 62: 10.76 63: 13.66 64: 11.72 65: 12.14 66: 10.78 67: 15.62 68: 11.09 69: 12.20 70: 11.51 71: 13.11 72: 10.72 73: 10.83 74: 11.73 75: 11.98 76: 12.00 77: 12.07 78: 10.69 79: 10.79 80: 10.88 81: 12.12 82: 12.34 83: 12.80 84: 12.28 85: 10.49 86: 10.40 87: 10.48 88: 11.89 89: 11.73 90: 6.41 91: 4.88 92: 5.00 93: 4.76 94: 11.61 95: 5.51 96: 6.13 97: 7.29 98: 7.88 99: 10.10 100: 4.16 101: 3.60 102: 3.19 103: 3.96 104: 3.95 105: 3.85 106: 8.66 107: 3.59 108: 3.67 109: 6.06 110: 3.56 111: 5.70 112: 8.79 113: 10.24 114: 9.81 115: 10.85 116: 10.82 117: 8.35 118: 7.78 119: 8.72 120: 8.49 121: 21.49 122: 11.42 123: 9.37 124: 6.06 125: 9.38 126: 7.85 127: 6.55 128: 7.20 129: 4.50 130: 5.71 131: 5.14 132: 5.63 133: 9.18 134: 9.99 135: 9.85 136: 3.06 137: 3.89 138: 2.00 139: 1.77 140: 3.28 141: 3.09 142: 5.01 143: 4.67 144: 5.31 145: 3.42 146: 6.10 147: 8.44 148: 5.61 149: 5.43 150: 7.34 151: 8.64 152: 4.50 153: 4.07 154: 4.22 155: 3.75 156: 11.99 157: 6.21 158: 11.90 159: 4.72 160: 10.38 161: 3.63 162: 3.28 163: 10.90 164: 10.26 165: 10.51 166: 9.56 167: 9.49 168: 1.93 169: 7.52 170: 3.63 171: 8.88 172: 9.14 173: 9.03 174: 5.76 175: 2.29 176: 2.19 177: 1.87 178: 11.61 179: 11.67 180: 11.68 181: 11.61 182: 11.69 183: 11.91 184: 12.36 185: 12.83 186: 13.24 187: 13.35 188: 13.06 189: 12.65 190: 1.59 191: 1.73 192: 1.75 193: 1.78 194: 1.79 195: 1.93 196: 1.54 197: 1.72 198: 1.69 199: 1.68 200: 1.74 201: 1.78 202: 1.72 203: 1.79 204: 1.71 205: 1.84 206: 1.83 207: 1.80 208: 1.79 209: 1.82 210: 1.78 211: 1.84 212: 1.85 213: 1.90 214: 1.84 215: 1.90 216: 1.90 IR intensities (km·mol⁻¹) 1: 0.21 2: 0.29 3: 1.39 4: 0.23 5: 0.19 6: 0.52 7: 0.48 8: 0.13 9: 1.01 10: 3.10 11: 1.93 12: 5.42 13: 1.25 14: 1.09 15: 2.70 16: 0.58 17: 0.52 18: 5.80 19: 0.02 20: 1.76 21: 2.03 22: 4.94 23: 0.42 24: 8.68 25: 1.50 26: 5.77 27: 4.40 28: 2.49 29: 3.73 30: 0.20 31: 10.78 32: 0.21 33: 1.00 34: 3.00 35: 4.63 36: 3.26 37: 2.55 38: 8.64 39: 21.55 40: 13.14 41: 11.39 42: 2.95 43: 1.92 44: 10.72 45: 1.16 46: 1.59 47: 0.91 48: 3.59 49: 10.52 50: 63.33 51: 15.80 52: 5.98 53: 16.53 54: 10.67 55: 22.61 56: 2.72 57: 5.21 58: 1.57 59: 1.82 60: 15.56 61: 16.40 62: 9.99 63: 26.62 64: 7.22 65: 6.30 66: 20.60 67: 3.56 68: 5.88 69: 0.88 70: 80.87 71: 79.38 72: 28.31 73: 16.23 74: 5.00 75: 20.43 76: 6.97 77: 1.83 78: 9.49 79: 4.78 80: 2.72 81: 40.79 82: 10.87 83: 39.58 84: 23.90 85: 55.99 86: 12.09 87: 93.70 88:105.98 89: 51.21 90: 41.58 91: 25.29 92: 25.27 93: 11.94 94: 26.82 95: 38.22 96: 25.36 97:114.47 98: 83.84 99: 22.37 100: 10.68 101: 4.21 102: 2.13 103: 0.75 104: 0.68 105: 0.06 106: 18.46 107: 2.00 108: 2.36 109: 57.46 110: 0.80 111: 75.73 112: 25.67 113: 8.88 114: 6.17 115: 11.89 116: 22.16 117: 20.22 118: 7.27 119: 22.09 120: 20.59 121: 45.16 122: 29.01 123: 36.63 124: 15.39 125: 23.17 126: 10.12 127: 11.69 128: 4.80 129: 13.75 130: 11.12 131: 18.86 132: 2.18 133: 42.03 134: 4.94 135: 36.49 136: 28.41 137: 30.17 138: 12.91 139: 12.95 140: 26.73 141: 4.24 142: 13.73 143: 1.20 144: 1.14 145: 29.56 146:332.98 147:451.79 148:229.71 149: 78.02 150:500.28 151:117.52 152: 55.02 153: 28.15 154: 10.17 155:128.82 156: 0.76 157:164.71 158: 12.59 159: 0.18 160: 15.58 161: 8.76 162: 7.83 163: 60.96 164:581.86 165:587.80 166: 13.34 167: 36.07 168: 4.46 169:478.62 170:171.30 171: 13.83 172: 69.86 173: 59.25 174:174.84 175: 34.68 176: 37.11 177: 11.87 178: 45.07 179: 25.62 180: 66.62 181: 1.08 182: 79.02 183:451.56 184:754.52 185:379.77 186:404.29 187:799.36 188:379.81 189:****** 190: 86.76 191: 61.61 192: 11.75 193: 5.64 194: 29.82 195: 2.34 196: 3.65 197: 11.89 198: 4.39 199: 1.81 200: 8.91 201: 5.26 202: 8.16 203: 8.21 204: 3.49 205: 10.12 206: 11.76 207: 12.61 208: 6.44 209: 12.23 210: 0.73 211: 8.91 212: 4.28 213: 10.07 214: 4.29 215: 1.84 216: 10.11 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 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 ................................................... : SETUP : :.................................................: : # frequencies 210 : : # 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 8.49 -2.48544 ( 0.08%) -1.58178 ( 99.92%) -1.58253 2 12.52 -2.25544 ( 0.39%) -1.46677 ( 99.61%) -1.46986 3 15.49 -2.12918 ( 0.91%) -1.40362 ( 99.09%) -1.41025 4 16.84 -2.07970 ( 1.27%) -1.37887 ( 98.73%) -1.38778 5 22.68 -1.90342 ( 4.06%) -1.29067 ( 95.94%) -1.31558 6 24.81 -1.85045 ( 5.71%) -1.26415 ( 94.29%) -1.29766 7 33.09 -1.68003 ( 16.10%) -1.17881 ( 83.90%) -1.25950 8 39.88 -1.56979 ( 28.81%) -1.12355 ( 71.19%) -1.25210 9 45.05 -1.49775 ( 39.73%) -1.08740 ( 60.27%) -1.25044 10 48.82 -1.45040 ( 47.61%) -1.06363 ( 52.39%) -1.24777 11 54.07 -1.39014 ( 57.77%) -1.03335 ( 42.23%) -1.23946 12 64.55 -1.28590 ( 73.53%) -0.98087 ( 26.47%) -1.20517 13 69.65 -1.24124 ( 79.02%) -0.95834 ( 20.98%) -1.18188 14 80.86 -1.15383 ( 87.24%) -0.91416 ( 12.76%) -1.12326 15 95.40 -1.05731 ( 92.98%) -0.86517 ( 7.02%) -1.04383 16 101.43 -1.02163 ( 94.43%) -0.84699 ( 5.57%) -1.01190 17 111.84 -0.96504 ( 96.16%) -0.81806 ( 3.84%) -0.95939 18 117.46 -0.93670 ( 96.82%) -0.80353 ( 3.18%) -0.93247 19 128.12 -0.88670 ( 97.73%) -0.77779 ( 2.27%) -0.88424 20 133.10 -0.86487 ( 98.05%) -0.76651 ( 1.95%) -0.86295 21 143.21 -0.82304 ( 98.54%) -0.74481 ( 1.46%) -0.82190 22 152.99 -0.78555 ( 98.87%) -0.72525 ( 1.13%) -0.78487 23 156.54 -0.77257 ( 98.97%) -0.71846 ( 1.03%) -0.77201 24 164.39 -0.74497 ( 99.15%) -0.70395 ( 0.85%) -0.74463 25 166.88 -0.73654 ( 99.20%) -0.69951 ( 0.80%) -0.73625 26 168.91 -0.72974 ( 99.24%) -0.69592 ( 0.76%) -0.72948 27 171.07 -0.72263 ( 99.28%) -0.69216 ( 0.72%) -0.72241 28 181.96 -0.68819 ( 99.43%) -0.67387 ( 0.57%) -0.68811 29 196.75 -0.64497 ( 99.58%) -0.65072 ( 0.42%) -0.64499 30 197.92 -0.64173 ( 99.59%) -0.64897 ( 0.41%) -0.64176 31 205.10 -0.62221 ( 99.65%) -0.63842 ( 0.35%) -0.62227 32 215.05 -0.59642 ( 99.71%) -0.62438 ( 0.29%) -0.59650 33 226.51 -0.56841 ( 99.76%) -0.60900 ( 0.24%) -0.56851 34 235.61 -0.54735 ( 99.80%) -0.59733 ( 0.20%) -0.54745 35 256.46 -0.50260 ( 99.86%) -0.57221 ( 0.14%) -0.50270 36 260.66 -0.49414 ( 99.86%) -0.56740 ( 0.14%) -0.49424 37 269.27 -0.47731 ( 99.88%) -0.55777 ( 0.12%) -0.47740 38 273.61 -0.46908 ( 99.89%) -0.55303 ( 0.11%) -0.46917 39 281.86 -0.45390 ( 99.90%) -0.54424 ( 0.10%) -0.45398 40 283.36 -0.45120 ( 99.90%) -0.54266 ( 0.10%) -0.45129 41 285.23 -0.44785 ( 99.91%) -0.54071 ( 0.09%) -0.44794 42 287.83 -0.44325 ( 99.91%) -0.53802 ( 0.09%) -0.44333 43 292.10 -0.43582 ( 99.91%) -0.53366 ( 0.09%) -0.43590 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.822E+21 25358.295 146.211 161.342 ROT 0.136E+09 888.752 2.981 40.205 INT 0.112E+30 26247.048 149.191 201.547 TR 0.254E+29 1481.254 4.968 46.191 TOT 27728.3018 154.1596 247.7372 1036.5326 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.441879E-01 0.559295E+00 0.117708E+00 0.441587E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -127.639483745348 Eh :: ::.................................................:: :: total energy -128.081071156326 Eh :: :: zero point energy 0.515107508177 Eh :: :: G(RRHO) w/o ZPVE -0.073520097199 Eh :: :: G(RRHO) contrib. 0.441587410978 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -128.081071156326 Eh | | TOTAL ENTHALPY -127.521775786603 Eh | | TOTAL FREE ENERGY -127.639483745348 Eh | | GRADIENT NORM 0.000894418501 Eh/α | | HOMO-LUMO GAP 0.614979136517 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:17.933 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.624 sec * cpu-time: 0 d, 0 h, 3 min, 23.766 sec * ratio c/w: 9.007 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.396 sec * cpu-time: 0 d, 0 h, 0 min, 2.768 sec * ratio c/w: 6.994 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.234 sec * cpu-time: 0 d, 0 h, 1 min, 40.534 sec * ratio c/w: 7.596 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 8.827 sec * cpu-time: 0 d, 0 h, 1 min, 39.126 sec * ratio c/w: 11.230 speedup