----------------------------------------------------------- | ===================== | | 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 12:30:04.131 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 145 : : # electrons 285 : : 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 -161.4185189 -0.161419E+03 0.743E+00 0.87 0.0 T 2 -160.7356640 0.682855E+00 0.105E+01 1.60 1.0 T 3 -162.8693266 -0.213366E+01 0.316E+00 1.21 1.0 T 4 -163.0117150 -0.142388E+00 0.248E+00 0.88 1.0 T 5 -163.0655162 -0.538012E-01 0.149E+00 1.22 1.0 T 6 -163.0806083 -0.150921E-01 0.589E-01 1.21 1.0 T 7 -163.0862483 -0.563999E-02 0.379E-01 1.11 1.0 T 8 -163.0913846 -0.513636E-02 0.294E-01 1.18 1.0 T 9 -163.0926264 -0.124174E-02 0.146E-01 1.17 1.0 T 10 -163.0931570 -0.530644E-03 0.458E-02 1.15 1.0 T 11 -163.0931539 0.309921E-05 0.244E-02 1.15 1.0 T 12 -163.0931715 -0.175663E-04 0.233E-02 1.15 1.0 T 13 -163.0931759 -0.446738E-05 0.650E-03 1.15 1.6 T 14 -163.0931755 0.440786E-06 0.559E-03 1.15 1.9 T 15 -163.0931763 -0.785706E-06 0.187E-03 1.15 5.7 T 16 -163.0931763 -0.314227E-07 0.785E-04 1.15 13.5 T 17 -163.0931763 -0.664855E-08 0.249E-04 1.15 42.6 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8659865 -23.5647 ... ... ... ... 137 2.0000 -0.4413634 -12.0101 138 2.0000 -0.4359987 -11.8641 139 2.0000 -0.4328137 -11.7775 140 2.0000 -0.4316628 -11.7461 141 1.9990 -0.4212199 -11.4620 142 1.9967 -0.4201178 -11.4320 143 1.0043 -0.4095313 -11.1439 (HOMO) 144 -0.3671279 -9.9901 (LUMO) 145 -0.3510132 -9.5516 146 -0.3372467 -9.1769 147 -0.3337922 -9.0829 148 -0.3288992 -8.9498 ... ... ... 259 1.4644976 39.8510 ------------------------------------------------------------- HL-Gap 0.0424034 Eh 1.1539 eV Fermi-level -0.4015119 Eh -10.9257 eV SCC (total) 0 d, 0 h, 0 min, 0.256 sec SCC setup ... 0 min, 0.003 sec ( 1.139%) Dispersion ... 0 min, 0.003 sec ( 1.116%) classical contributions ... 0 min, 0.000 sec ( 0.076%) integral evaluation ... 0 min, 0.011 sec ( 4.261%) iterations ... 0 min, 0.198 sec ( 77.518%) molecular gradient ... 0 min, 0.039 sec ( 15.311%) printout ... 0 min, 0.001 sec ( 0.560%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.228143540648 Eh :: :: total w/o Gsasa/hb -161.186265577528 Eh :: :: gradient norm 0.104966888482 Eh/a0 :: :: HOMO-LUMO gap 1.153855491105 eV :: ::.................................................:: :: SCC energy -163.093176317782 Eh :: :: -> isotropic ES 0.397443392605 Eh :: :: -> anisotropic ES -0.028580028925 Eh :: :: -> anisotropic XC 0.063017423975 Eh :: :: -> dispersion -0.131099311012 Eh :: :: -> Gsolv -0.131914805552 Eh :: :: -> Gelec -0.090036842432 Eh :: :: -> Gsasa -0.046401842992 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.859702108180 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000009 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 9.9863321858995827E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010043 0.010096 0.010180 0.010231 0.010284 0.010377 0.010528 0.010633 0.010721 0.010778 0.010969 Highest eigenvalues 2.103657 2.108297 2.197921 2.219656 2.226618 2.245591 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.0931763 -0.163093E+03 0.158E-04 1.15 0.0 T 2 -163.0931763 0.688402E-09 0.329E-04 1.15 32.2 T 3 -163.0931763 -0.118553E-08 0.690E-05 1.15 153.7 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.039 sec * total energy : -161.2281435 Eh change -0.1960672E-08 Eh gradient norm : 0.1049673 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4144360 α lambda -0.2362283E-01 maximum displ.: 0.1410670 α in ANC's #59, #72, #121, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -163.1897050 -0.163190E+03 0.426E-01 1.35 0.0 T 2 -163.1880746 0.163038E-02 0.658E-01 1.40 1.0 T 3 -163.1906891 -0.261455E-02 0.139E-01 1.37 1.0 T 4 -163.1907222 -0.330919E-04 0.120E-01 1.37 1.0 T 5 -163.1907419 -0.196700E-04 0.489E-02 1.37 1.0 T 6 -163.1907624 -0.204645E-04 0.159E-02 1.37 1.0 T 7 -163.1907642 -0.188762E-05 0.855E-03 1.37 1.2 T 8 -163.1907641 0.104423E-06 0.604E-03 1.37 1.8 T 9 -163.1907646 -0.427679E-06 0.377E-03 1.37 2.8 T 10 -163.1907650 -0.423977E-06 0.150E-03 1.37 7.1 T 11 -163.1907650 -0.317677E-07 0.468E-04 1.37 22.7 T 12 -163.1907650 -0.110893E-08 0.335E-04 1.37 31.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.039 sec * total energy : -161.2442649 Eh change -0.1612135E-01 Eh gradient norm : 0.0496017 Eh/α predicted -0.1384904E-01 ( -14.10%) displ. norm : 0.4741331 α lambda -0.1088767E-01 maximum displ.: 0.1507449 α in ANC's #59, #16, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -163.2576593 -0.163258E+03 0.307E-01 1.45 0.0 T 2 -163.2547524 0.290692E-02 0.546E-01 1.43 1.0 T 3 -163.2588966 -0.414419E-02 0.147E-01 1.45 1.0 T 4 -163.2589376 -0.410308E-04 0.906E-02 1.44 1.0 T 5 -163.2589529 -0.152570E-04 0.354E-02 1.45 1.0 T 6 -163.2589653 -0.124839E-04 0.147E-02 1.44 1.0 T 7 -163.2589670 -0.165925E-05 0.572E-03 1.45 1.9 T 8 -163.2589669 0.937582E-07 0.581E-03 1.44 1.8 T 9 -163.2589677 -0.832195E-06 0.270E-03 1.45 3.9 T 10 -163.2589680 -0.216713E-06 0.560E-04 1.44 18.9 T 11 -163.2589680 -0.109592E-07 0.285E-04 1.44 37.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.039 sec * total energy : -161.2501885 Eh change -0.5923626E-02 Eh gradient norm : 0.0316449 Eh/α predicted -0.6667638E-02 ( 12.56%) displ. norm : 0.4954836 α lambda -0.5561211E-02 maximum displ.: 0.1849266 α in ANC's #16, #37, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -163.2741611 -0.163274E+03 0.329E-01 1.49 0.0 T 2 -163.2733686 0.792548E-03 0.511E-01 1.55 1.0 T 3 -163.2747825 -0.141397E-02 0.133E-01 1.52 1.0 T 4 -163.2748436 -0.610170E-04 0.923E-02 1.52 1.0 T 5 -163.2748818 -0.381944E-04 0.412E-02 1.52 1.0 T 6 -163.2748903 -0.852780E-05 0.134E-02 1.52 1.0 T 7 -163.2748906 -0.324664E-06 0.646E-03 1.52 1.6 T 8 -163.2748910 -0.395835E-06 0.317E-03 1.52 3.3 T 9 -163.2748912 -0.158498E-06 0.159E-03 1.52 6.7 T 10 -163.2748912 -0.431410E-07 0.670E-04 1.52 15.8 T 11 -163.2748912 -0.254335E-08 0.351E-04 1.52 30.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.039 sec * total energy : -161.2505222 Eh change -0.3336891E-03 Eh gradient norm : 0.0373057 Eh/α predicted -0.3463255E-02 ( 937.87%) displ. norm : 0.3502132 α lambda -0.6275151E-02 maximum displ.: 0.1321344 α in ANC's #16, #37, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -163.2615853 -0.163262E+03 0.218E-01 1.53 0.0 T 2 -163.2610232 0.562057E-03 0.379E-01 1.56 1.0 T 3 -163.2619441 -0.920899E-03 0.854E-02 1.55 1.0 T 4 -163.2619442 -0.994023E-07 0.729E-02 1.55 1.0 T 5 -163.2619706 -0.264229E-04 0.318E-02 1.55 1.0 T 6 -163.2619766 -0.601188E-05 0.874E-03 1.55 1.2 T 7 -163.2619768 -0.122811E-06 0.493E-03 1.55 2.1 T 8 -163.2619770 -0.191279E-06 0.380E-03 1.55 2.8 T 9 -163.2619770 -0.401365E-07 0.106E-03 1.55 10.0 T 10 -163.2619770 -0.241967E-07 0.430E-04 1.55 24.7 T 11 -163.2619770 -0.385756E-08 0.216E-04 1.55 49.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.039 sec * total energy : -161.2540970 Eh change -0.3574796E-02 Eh gradient norm : 0.0159886 Eh/α predicted -0.3522397E-02 ( -1.47%) displ. norm : 0.3879527 α lambda -0.2212900E-02 maximum displ.: 0.1891829 α in ANC's #16, #9, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -163.2535015 -0.163254E+03 0.180E-01 1.55 0.0 T 2 -163.2524391 0.106240E-02 0.331E-01 1.51 1.0 T 3 -163.2539390 -0.149993E-02 0.760E-02 1.53 1.0 T 4 -163.2538330 0.106003E-03 0.822E-02 1.53 1.0 T 5 -163.2539622 -0.129160E-03 0.185E-02 1.53 1.0 T 6 -163.2539643 -0.212069E-05 0.118E-02 1.53 1.0 T 7 -163.2539674 -0.304371E-05 0.521E-03 1.53 2.0 T 8 -163.2539683 -0.950958E-06 0.266E-03 1.53 4.0 T 9 -163.2539686 -0.298068E-06 0.146E-03 1.53 7.3 T 10 -163.2539686 -0.184299E-07 0.383E-04 1.53 27.7 T 11 -163.2539686 -0.193472E-08 0.277E-04 1.53 38.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.039 sec * total energy : -161.2553128 Eh change -0.1215807E-02 Eh gradient norm : 0.0207459 Eh/α predicted -0.1272979E-02 ( 4.70%) displ. norm : 0.5023857 α lambda -0.2365134E-02 maximum displ.: 0.2826458 α in ANC's #16, #21, #26, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -163.2628848 -0.163263E+03 0.150E-01 1.53 0.0 T 2 -163.2622108 0.674040E-03 0.255E-01 1.56 1.0 T 3 -163.2631543 -0.943539E-03 0.710E-02 1.54 1.0 T 4 -163.2630887 0.656161E-04 0.646E-02 1.54 1.0 T 5 -163.2631654 -0.766518E-04 0.213E-02 1.55 1.0 T 6 -163.2631716 -0.621347E-05 0.746E-03 1.55 1.4 T 7 -163.2631717 -0.930168E-07 0.489E-03 1.54 2.2 T 8 -163.2631722 -0.519261E-06 0.222E-03 1.55 4.8 T 9 -163.2631724 -0.241541E-06 0.115E-03 1.55 9.2 T 10 -163.2631725 -0.196505E-07 0.477E-04 1.55 22.2 T 11 -163.2631725 -0.124768E-08 0.228E-04 1.55 46.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.039 sec * total energy : -161.2564699 Eh change -0.1157103E-02 Eh gradient norm : 0.0167918 Eh/α predicted -0.1481040E-02 ( 28.00%) displ. norm : 0.4277582 α lambda -0.1522175E-02 maximum displ.: 0.2255115 α in ANC's #16, #9, #26, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -163.2661011 -0.163266E+03 0.118E-01 1.58 0.0 T 2 -163.2660138 0.873382E-04 0.178E-01 1.60 1.0 T 3 -163.2661535 -0.139737E-03 0.504E-02 1.59 1.0 T 4 -163.2661462 0.733055E-05 0.454E-02 1.59 1.0 T 5 -163.2661623 -0.160663E-04 0.107E-02 1.59 1.0 T 6 -163.2661632 -0.937725E-06 0.567E-03 1.59 1.9 T 7 -163.2661633 -0.855417E-07 0.263E-03 1.59 4.0 T 8 -163.2661633 -0.574354E-08 0.212E-03 1.59 5.0 T 9 -163.2661633 -0.371330E-07 0.440E-04 1.59 24.1 T 10 -163.2661633 -0.418970E-08 0.253E-04 1.59 41.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2575863 Eh change -0.1116379E-02 Eh gradient norm : 0.0086055 Eh/α predicted -0.9003618E-03 ( -19.35%) displ. norm : 0.5156833 α lambda -0.1165258E-02 maximum displ.: 0.2624759 α in ANC's #16, #9, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -163.2674978 -0.163267E+03 0.996E-02 1.63 0.0 T 2 -163.2674909 0.698209E-05 0.767E-02 1.63 1.0 T 3 -163.2674935 -0.267623E-05 0.661E-02 1.63 1.0 T 4 -163.2675263 -0.327222E-04 0.558E-02 1.63 1.0 T 5 -163.2675383 -0.120407E-04 0.105E-02 1.63 1.0 T 6 -163.2675389 -0.645188E-06 0.539E-03 1.63 2.0 T 7 -163.2675389 0.117589E-07 0.253E-03 1.63 4.2 T 8 -163.2675390 -0.110256E-06 0.153E-03 1.63 6.9 T 9 -163.2675391 -0.425024E-07 0.624E-04 1.63 17.0 T 10 -163.2675391 -0.817940E-08 0.423E-04 1.63 25.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -161.2584466 Eh change -0.8602781E-03 Eh gradient norm : 0.0088039 Eh/α predicted -0.7375677E-03 ( -14.26%) displ. norm : 0.5311326 α lambda -0.8726010E-03 maximum displ.: 0.2409276 α in ANC's #16, #9, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -163.2692839 -0.163269E+03 0.914E-02 1.64 0.0 T 2 -163.2691831 0.100823E-03 0.968E-02 1.64 1.0 T 3 -163.2693121 -0.128969E-03 0.742E-02 1.64 1.0 T 4 -163.2692775 0.345716E-04 0.470E-02 1.64 1.0 T 5 -163.2693438 -0.663510E-04 0.139E-02 1.64 1.0 T 6 -163.2693465 -0.270371E-05 0.324E-03 1.64 3.3 T 7 -163.2693467 -0.128962E-06 0.211E-03 1.64 5.0 T 8 -163.2693467 -0.576580E-07 0.129E-03 1.64 8.2 T 9 -163.2693468 -0.329620E-07 0.976E-04 1.64 10.9 T 10 -163.2693468 -0.201151E-07 0.286E-04 1.64 37.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2591142 Eh change -0.6675960E-03 Eh gradient norm : 0.0077347 Eh/α predicted -0.5593830E-03 ( -16.21%) displ. norm : 0.5091002 α lambda -0.7035453E-03 maximum displ.: 0.1914918 α in ANC's #9, #7, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -163.2706786 -0.163271E+03 0.879E-02 1.65 0.0 T 2 -163.2706713 0.726659E-05 0.660E-02 1.65 1.0 T 3 -163.2706437 0.275923E-04 0.822E-02 1.65 1.0 T 4 -163.2706851 -0.414135E-04 0.310E-02 1.65 1.0 T 5 -163.2706939 -0.880548E-05 0.621E-03 1.65 1.7 T 6 -163.2706945 -0.621280E-06 0.278E-03 1.65 3.8 T 7 -163.2706946 -0.302703E-07 0.124E-03 1.65 8.6 T 8 -163.2706946 -0.130740E-11 0.752E-04 1.65 14.1 T 9 -163.2706946 -0.156448E-07 0.432E-04 1.65 24.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -161.2596288 Eh change -0.5146352E-03 Eh gradient norm : 0.0088693 Eh/α predicted -0.4429492E-03 ( -13.93%) displ. norm : 0.4481729 α lambda -0.5048572E-03 maximum displ.: 0.1844155 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -163.2696723 -0.163270E+03 0.102E-01 1.66 0.0 T 2 -163.2693144 0.357887E-03 0.168E-01 1.65 1.0 T 3 -163.2698131 -0.498642E-03 0.538E-02 1.65 1.0 T 4 -163.2697464 0.666798E-04 0.494E-02 1.65 1.0 T 5 -163.2698167 -0.703056E-04 0.177E-02 1.65 1.0 T 6 -163.2698212 -0.446743E-05 0.348E-03 1.65 3.0 T 7 -163.2698213 -0.159011E-06 0.194E-03 1.65 5.5 T 8 -163.2698214 -0.698876E-07 0.144E-03 1.65 7.4 T 9 -163.2698215 -0.674654E-07 0.768E-04 1.65 13.8 T 10 -163.2698215 -0.465511E-08 0.297E-04 1.65 35.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2599848 Eh change -0.3559962E-03 Eh gradient norm : 0.0057395 Eh/α predicted -0.3031316E-03 ( -14.85%) displ. norm : 0.3876673 α lambda -0.3635210E-03 maximum displ.: 0.1683629 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -163.2714316 -0.163271E+03 0.823E-02 1.64 0.0 T 2 -163.2713735 0.580905E-04 0.751E-02 1.65 1.0 T 3 -163.2714119 -0.383481E-04 0.747E-02 1.65 1.0 T 4 -163.2714348 -0.228973E-04 0.402E-02 1.65 1.0 T 5 -163.2714641 -0.293518E-04 0.988E-03 1.65 1.1 T 6 -163.2714652 -0.103480E-05 0.274E-03 1.65 3.9 T 7 -163.2714652 -0.208653E-07 0.125E-03 1.65 8.5 T 8 -163.2714652 -0.806634E-08 0.746E-04 1.65 14.2 T 9 -163.2714652 -0.927315E-08 0.532E-04 1.65 19.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.2602425 Eh change -0.2577431E-03 Eh gradient norm : 0.0074472 Eh/α predicted -0.2090807E-03 ( -18.88%) displ. norm : 0.3627252 α lambda -0.2805904E-03 maximum displ.: 0.1580209 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -163.2706338 -0.163271E+03 0.729E-02 1.65 0.0 T 2 -163.2705903 0.434983E-04 0.682E-02 1.65 1.0 T 3 -163.2706193 -0.289503E-04 0.667E-02 1.65 1.0 T 4 -163.2706161 0.319018E-05 0.311E-02 1.65 1.0 T 5 -163.2706563 -0.402278E-04 0.770E-03 1.65 1.4 T 6 -163.2706576 -0.128574E-05 0.219E-03 1.65 4.8 T 7 -163.2706576 -0.188551E-07 0.102E-03 1.65 10.4 T 8 -163.2706576 0.390904E-08 0.821E-04 1.65 12.9 T 9 -163.2706576 -0.217840E-07 0.357E-04 1.65 29.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2604506 Eh change -0.2080676E-03 Eh gradient norm : 0.0058212 Eh/α predicted -0.1587568E-03 ( -23.70%) displ. norm : 0.3591532 α lambda -0.2605370E-03 maximum displ.: 0.1682520 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -163.2727177 -0.163273E+03 0.722E-02 1.64 0.0 T 2 -163.2727200 -0.237331E-05 0.482E-02 1.64 1.0 T 3 -163.2727138 0.627003E-05 0.493E-02 1.64 1.0 T 4 -163.2727224 -0.867971E-05 0.213E-02 1.64 1.0 T 5 -163.2727251 -0.267104E-05 0.422E-03 1.64 2.5 T 6 -163.2727252 -0.105160E-06 0.207E-03 1.64 5.1 T 7 -163.2727252 -0.662305E-08 0.133E-03 1.64 8.0 T 8 -163.2727252 -0.151166E-07 0.598E-04 1.64 17.7 T 9 -163.2727252 -0.185813E-08 0.187E-04 1.64 56.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -161.2606443 Eh change -0.1936845E-03 Eh gradient norm : 0.0055100 Eh/α predicted -0.1470727E-03 ( -24.07%) displ. norm : 0.3723306 α lambda -0.2273271E-03 maximum displ.: 0.1792333 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -163.2720186 -0.163272E+03 0.713E-02 1.64 0.0 T 2 -163.2720216 -0.299652E-05 0.464E-02 1.64 1.0 T 3 -163.2720131 0.848942E-05 0.544E-02 1.64 1.0 T 4 -163.2720226 -0.954973E-05 0.185E-02 1.64 1.0 T 5 -163.2720254 -0.273339E-05 0.364E-03 1.64 2.9 T 6 -163.2720254 -0.884181E-07 0.196E-03 1.64 5.4 T 7 -163.2720255 -0.104746E-07 0.114E-03 1.64 9.3 T 8 -163.2720255 -0.898314E-08 0.574E-04 1.64 18.5 T 9 -163.2720255 -0.131701E-08 0.336E-04 1.64 31.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -161.2608063 Eh change -0.1619746E-03 Eh gradient norm : 0.0053708 Eh/α predicted -0.1294239E-03 ( -20.10%) displ. norm : 0.3204717 α lambda -0.1750904E-03 maximum displ.: 0.1568228 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -163.2741115 -0.163274E+03 0.599E-02 1.63 0.0 T 2 -163.2741138 -0.233557E-05 0.437E-02 1.63 1.0 T 3 -163.2741131 0.726478E-06 0.408E-02 1.63 1.0 T 4 -163.2741157 -0.262373E-05 0.217E-02 1.63 1.0 T 5 -163.2741190 -0.323400E-05 0.331E-03 1.63 3.2 T 6 -163.2741190 -0.766090E-07 0.179E-03 1.63 5.9 T 7 -163.2741190 -0.464638E-08 0.121E-03 1.63 8.8 T 8 -163.2741190 -0.127964E-07 0.656E-04 1.63 16.2 T 9 -163.2741191 -0.188390E-08 0.277E-04 1.63 38.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -161.2609181 Eh change -0.1118291E-03 Eh gradient norm : 0.0054187 Eh/α predicted -0.9653885E-04 ( -13.67%) displ. norm : 0.2750205 α lambda -0.1226396E-03 maximum displ.: 0.1400737 α in ANC's #8, #7, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -163.2732610 -0.163273E+03 0.498E-02 1.63 0.0 T 2 -163.2732633 -0.222772E-05 0.338E-02 1.63 1.0 T 3 -163.2732633 -0.168243E-07 0.287E-02 1.63 1.0 T 4 -163.2732646 -0.135974E-05 0.138E-02 1.63 1.0 T 5 -163.2732657 -0.102956E-05 0.244E-03 1.63 4.3 T 6 -163.2732657 -0.451692E-07 0.162E-03 1.63 6.6 T 7 -163.2732657 -0.127902E-07 0.656E-04 1.63 16.1 T 8 -163.2732657 -0.213848E-08 0.353E-04 1.63 30.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2609944 Eh change -0.7627535E-04 Eh gradient norm : 0.0043723 Eh/α predicted -0.6595873E-04 ( -13.53%) displ. norm : 0.1922353 α lambda -0.8594572E-04 maximum displ.: 0.0988082 α in ANC's #7, #8, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -163.2738818 -0.163274E+03 0.339E-02 1.63 0.0 T 2 -163.2738804 0.137172E-05 0.275E-02 1.63 1.0 T 3 -163.2738806 -0.177118E-06 0.242E-02 1.63 1.0 T 4 -163.2738830 -0.237558E-05 0.176E-02 1.63 1.0 T 5 -163.2738842 -0.121220E-05 0.327E-03 1.63 3.2 T 6 -163.2738843 -0.636559E-07 0.866E-04 1.63 12.2 T 7 -163.2738843 -0.219330E-08 0.559E-04 1.63 19.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -161.2610588 Eh change -0.6444515E-04 Eh gradient norm : 0.0035415 Eh/α predicted -0.4456423E-04 ( -30.85%) displ. norm : 0.2343997 α lambda -0.1063562E-03 maximum displ.: 0.1180045 α in ANC's #7, #8, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -163.2752481 -0.163275E+03 0.449E-02 1.62 0.0 T 2 -163.2752471 0.107439E-05 0.391E-02 1.63 1.0 T 3 -163.2752499 -0.288324E-05 0.282E-02 1.62 1.0 T 4 -163.2752506 -0.673024E-06 0.205E-02 1.63 1.0 T 5 -163.2752526 -0.196909E-05 0.467E-03 1.63 2.3 T 6 -163.2752528 -0.159756E-06 0.129E-03 1.63 8.2 T 7 -163.2752528 -0.565430E-08 0.654E-04 1.63 16.2 T 8 -163.2752528 -0.205841E-08 0.801E-04 1.63 13.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2611363 Eh change -0.7744286E-04 Eh gradient norm : 0.0040139 Eh/α predicted -0.5610079E-04 ( -27.56%) displ. norm : 0.2937180 α lambda -0.1084308E-03 maximum displ.: 0.1459574 α in ANC's #7, #8, #1, ... * RMSD in coord.: 0.5982062 α energy gain -0.3299272E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9793322546396033E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010096 0.010197 0.010289 0.010339 0.010454 0.010665 0.010741 0.010850 0.011204 0.011380 Highest eigenvalues 2.183074 2.234325 2.329237 2.337884 2.372617 2.384539 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -163.2737921 -0.163274E+03 0.558E-02 1.62 0.0 T 2 -163.2737905 0.161652E-05 0.500E-02 1.63 1.0 T 3 -163.2737969 -0.640740E-05 0.361E-02 1.62 1.0 T 4 -163.2737979 -0.983295E-06 0.244E-02 1.63 1.0 T 5 -163.2738014 -0.348772E-05 0.573E-03 1.63 1.9 T 6 -163.2738016 -0.285787E-06 0.171E-03 1.63 6.2 T 7 -163.2738017 -0.118433E-07 0.875E-04 1.63 12.1 T 8 -163.2738017 -0.653137E-08 0.905E-04 1.63 11.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2612151 Eh change -0.7886054E-04 Eh gradient norm : 0.0045452 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0475049 α lambda -0.4845989E-04 maximum displ.: 0.0174311 α in ANC's #10, #12, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -163.2742101 -0.163274E+03 0.152E-02 1.63 0.0 T 2 -163.2742106 -0.422510E-06 0.143E-02 1.63 1.0 T 3 -163.2742112 -0.640680E-06 0.878E-03 1.63 1.2 T 4 -163.2742111 0.909625E-07 0.470E-03 1.63 2.3 T 5 -163.2742114 -0.273121E-06 0.152E-03 1.63 7.0 T 6 -163.2742114 -0.286610E-07 0.526E-04 1.63 20.2 T 7 -163.2742114 0.498844E-08 0.640E-04 1.63 16.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.039 sec * total energy : -161.2612584 Eh change -0.4325061E-04 Eh gradient norm : 0.0023438 Eh/α predicted -0.2829579E-04 ( -34.58%) displ. norm : 0.1271648 α lambda -0.8684992E-04 maximum displ.: 0.0550482 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -163.2744924 -0.163274E+03 0.283E-02 1.64 0.0 T 2 -163.2744937 -0.121639E-05 0.240E-02 1.64 1.0 T 3 -163.2744954 -0.174270E-05 0.197E-02 1.64 1.0 T 4 -163.2744946 0.779681E-06 0.950E-03 1.64 1.1 T 5 -163.2744969 -0.229459E-05 0.444E-03 1.64 2.4 T 6 -163.2744970 -0.718899E-07 0.101E-03 1.64 10.5 T 7 -163.2744970 -0.101472E-07 0.468E-04 1.64 22.6 T 8 -163.2744970 0.159531E-09 0.328E-04 1.64 32.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2613120 Eh change -0.5362325E-04 Eh gradient norm : 0.0026912 Eh/α predicted -0.4412849E-04 ( -17.71%) displ. norm : 0.1251165 α lambda -0.5219492E-04 maximum displ.: 0.0573008 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -163.2741107 -0.163274E+03 0.312E-02 1.64 0.0 T 2 -163.2741106 0.565995E-07 0.326E-02 1.64 1.0 T 3 -163.2741139 -0.328364E-05 0.162E-02 1.64 1.0 T 4 -163.2741138 0.101588E-06 0.121E-02 1.64 1.0 T 5 -163.2741145 -0.708964E-06 0.182E-03 1.64 5.8 T 6 -163.2741145 -0.194907E-07 0.174E-03 1.64 6.1 T 7 -163.2741146 -0.432201E-07 0.879E-04 1.64 12.1 T 8 -163.2741146 -0.265354E-08 0.550E-04 1.64 19.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2613308 Eh change -0.1876764E-04 Eh gradient norm : 0.0042764 Eh/α predicted -0.2651133E-04 ( 41.26%) displ. norm : 0.1444952 α lambda -0.7331746E-04 maximum displ.: 0.0650597 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -163.2736768 -0.163274E+03 0.296E-02 1.64 0.0 T 2 -163.2736778 -0.957798E-06 0.265E-02 1.64 1.0 T 3 -163.2736799 -0.217575E-05 0.185E-02 1.64 1.0 T 4 -163.2736796 0.353104E-06 0.111E-02 1.64 1.0 T 5 -163.2736811 -0.156234E-05 0.417E-03 1.64 2.5 T 6 -163.2736812 -0.106381E-06 0.165E-03 1.64 6.4 T 7 -163.2736813 -0.351056E-08 0.887E-04 1.64 12.0 T 8 -163.2736813 -0.705191E-08 0.348E-04 1.64 30.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2613829 Eh change -0.5217554E-04 Eh gradient norm : 0.0037808 Eh/α predicted -0.3742455E-04 ( -28.27%) displ. norm : 0.1891279 α lambda -0.7674828E-04 maximum displ.: 0.0824194 α in ANC's #10, #8, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -163.2735244 -0.163274E+03 0.335E-02 1.64 0.0 T 2 -163.2735250 -0.584611E-06 0.280E-02 1.64 1.0 T 3 -163.2735258 -0.821684E-06 0.258E-02 1.64 1.0 T 4 -163.2735271 -0.126148E-05 0.598E-03 1.64 1.8 T 5 -163.2735284 -0.129369E-05 0.291E-03 1.64 3.6 T 6 -163.2735285 -0.968356E-07 0.162E-03 1.64 6.6 T 7 -163.2735285 -0.133060E-07 0.980E-04 1.64 10.8 T 8 -163.2735285 -0.509525E-08 0.358E-04 1.64 29.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2614442 Eh change -0.6131010E-04 Eh gradient norm : 0.0026040 Eh/α predicted -0.3974730E-04 ( -35.17%) displ. norm : 0.3212062 α lambda -0.1024861E-03 maximum displ.: 0.1342591 α in ANC's #10, #8, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -163.2730485 -0.163273E+03 0.562E-02 1.64 0.0 T 2 -163.2730458 0.267919E-05 0.525E-02 1.65 1.0 T 3 -163.2730526 -0.677078E-05 0.392E-02 1.65 1.0 T 4 -163.2730545 -0.194515E-05 0.111E-02 1.65 1.0 T 5 -163.2730577 -0.318666E-05 0.409E-03 1.65 2.6 T 6 -163.2730580 -0.272284E-06 0.202E-03 1.65 5.3 T 7 -163.2730580 -0.204182E-07 0.115E-03 1.65 9.2 T 8 -163.2730580 -0.914392E-08 0.624E-04 1.65 17.0 T 9 -163.2730580 -0.470203E-08 0.255E-04 1.65 41.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -161.2615227 Eh change -0.7841674E-04 Eh gradient norm : 0.0031343 Eh/α predicted -0.5653089E-04 ( -27.91%) displ. norm : 0.3591916 α lambda -0.8844962E-04 maximum displ.: 0.1440650 α in ANC's #8, #10, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -163.2724439 -0.163272E+03 0.637E-02 1.65 0.0 T 2 -163.2724381 0.576252E-05 0.638E-02 1.65 1.0 T 3 -163.2724510 -0.129082E-04 0.412E-02 1.65 1.0 T 4 -163.2724520 -0.100971E-05 0.168E-02 1.65 1.0 T 5 -163.2724561 -0.408156E-05 0.471E-03 1.65 2.3 T 6 -163.2724565 -0.370158E-06 0.221E-03 1.65 4.8 T 7 -163.2724565 -0.336297E-07 0.110E-03 1.65 9.7 T 8 -163.2724565 -0.402429E-08 0.804E-04 1.65 13.2 T 9 -163.2724565 -0.793665E-08 0.283E-04 1.65 37.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2615906 Eh change -0.6795049E-04 Eh gradient norm : 0.0039488 Eh/α predicted -0.4993525E-04 ( -26.51%) displ. norm : 0.3264764 α lambda -0.7700904E-04 maximum displ.: 0.1348565 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -163.2725773 -0.163273E+03 0.585E-02 1.66 0.0 T 2 -163.2725720 0.521234E-05 0.595E-02 1.66 1.0 T 3 -163.2725841 -0.120367E-04 0.373E-02 1.66 1.0 T 4 -163.2725850 -0.920232E-06 0.173E-02 1.66 1.0 T 5 -163.2725884 -0.342311E-05 0.528E-03 1.66 2.0 T 6 -163.2725887 -0.317672E-06 0.202E-03 1.66 5.2 T 7 -163.2725888 -0.234963E-07 0.989E-04 1.66 10.7 T 8 -163.2725888 -0.449597E-08 0.784E-04 1.66 13.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2616511 Eh change -0.6051392E-04 Eh gradient norm : 0.0034232 Eh/α predicted -0.4261135E-04 ( -29.58%) displ. norm : 0.3073615 α lambda -0.7424528E-04 maximum displ.: 0.1368433 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -163.2732114 -0.163273E+03 0.558E-02 1.67 0.0 T 2 -163.2732076 0.385846E-05 0.570E-02 1.67 1.0 T 3 -163.2732191 -0.115443E-04 0.350E-02 1.67 1.0 T 4 -163.2732196 -0.494914E-06 0.174E-02 1.67 1.0 T 5 -163.2732229 -0.325961E-05 0.557E-03 1.67 1.9 T 6 -163.2732232 -0.359221E-06 0.192E-03 1.67 5.5 T 7 -163.2732232 -0.194435E-07 0.104E-03 1.67 10.2 T 8 -163.2732233 -0.545492E-08 0.834E-04 1.67 12.7 T 9 -163.2732233 -0.541974E-08 0.238E-04 1.67 44.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.2617076 Eh change -0.5650762E-04 Eh gradient norm : 0.0023439 Eh/α predicted -0.4063034E-04 ( -28.10%) displ. norm : 0.2637819 α lambda -0.5870759E-04 maximum displ.: 0.1268031 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -163.2737117 -0.163274E+03 0.468E-02 1.67 0.0 T 2 -163.2737107 0.980097E-06 0.457E-02 1.68 1.0 T 3 -163.2737178 -0.708308E-05 0.298E-02 1.67 1.0 T 4 -163.2737180 -0.226747E-06 0.148E-02 1.68 1.0 T 5 -163.2737204 -0.241028E-05 0.515E-03 1.68 2.1 T 6 -163.2737208 -0.322764E-06 0.146E-03 1.68 7.3 T 7 -163.2737208 -0.897708E-08 0.921E-04 1.68 11.5 T 8 -163.2737208 -0.408696E-08 0.763E-04 1.68 13.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2617535 Eh change -0.4586290E-04 Eh gradient norm : 0.0022423 Eh/α predicted -0.3139684E-04 ( -31.54%) displ. norm : 0.2536149 α lambda -0.5645990E-04 maximum displ.: 0.1296704 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -163.2741559 -0.163274E+03 0.440E-02 1.68 0.0 T 2 -163.2741547 0.117529E-05 0.445E-02 1.68 1.0 T 3 -163.2741623 -0.754312E-05 0.275E-02 1.68 1.0 T 4 -163.2741623 -0.354887E-07 0.144E-02 1.68 1.0 T 5 -163.2741647 -0.235667E-05 0.629E-03 1.68 1.7 T 6 -163.2741650 -0.312095E-06 0.126E-03 1.68 8.4 T 7 -163.2741650 -0.606497E-08 0.885E-04 1.68 12.0 T 8 -163.2741650 -0.269409E-08 0.757E-04 1.68 14.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -161.2617987 Eh change -0.4524752E-04 Eh gradient norm : 0.0027780 Eh/α predicted -0.3005010E-04 ( -33.59%) displ. norm : 0.2774949 α lambda -0.6323739E-04 maximum displ.: 0.1465268 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -163.2743493 -0.163274E+03 0.475E-02 1.68 0.0 T 2 -163.2743457 0.352265E-05 0.509E-02 1.68 1.0 T 3 -163.2743574 -0.116917E-04 0.294E-02 1.68 1.0 T 4 -163.2743578 -0.371546E-06 0.157E-02 1.68 1.0 T 5 -163.2743605 -0.272767E-05 0.745E-03 1.68 1.4 T 6 -163.2743608 -0.304413E-06 0.139E-03 1.68 7.6 T 7 -163.2743608 -0.654248E-08 0.104E-03 1.68 10.2 T 8 -163.2743608 -0.373160E-08 0.829E-04 1.68 12.8 T 9 -163.2743608 -0.437558E-08 0.232E-04 1.68 45.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -161.2618502 Eh change -0.5141673E-04 Eh gradient norm : 0.0030646 Eh/α predicted -0.3405414E-04 ( -33.77%) displ. norm : 0.3214710 α lambda -0.7272149E-04 maximum displ.: 0.1726274 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -163.2743896 -0.163274E+03 0.564E-02 1.68 0.0 T 2 -163.2743744 0.152394E-04 0.672E-02 1.69 1.0 T 3 -163.2744019 -0.275481E-04 0.339E-02 1.69 1.0 T 4 -163.2744031 -0.115980E-05 0.175E-02 1.69 1.0 T 5 -163.2744063 -0.318786E-05 0.841E-03 1.69 1.3 T 6 -163.2744067 -0.448823E-06 0.184E-03 1.69 5.8 T 7 -163.2744067 -0.825614E-08 0.135E-03 1.69 7.9 T 8 -163.2744067 -0.977238E-08 0.862E-04 1.69 12.3 T 9 -163.2744067 -0.533797E-08 0.283E-04 1.69 37.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.2619077 Eh change -0.5749583E-04 Eh gradient norm : 0.0029796 Eh/α predicted -0.4012024E-04 ( -30.22%) displ. norm : 0.3231497 α lambda -0.7127505E-04 maximum displ.: 0.1751873 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -163.2746165 -0.163275E+03 0.586E-02 1.69 0.0 T 2 -163.2745865 0.300199E-04 0.756E-02 1.69 1.0 T 3 -163.2746314 -0.449391E-04 0.341E-02 1.69 1.0 T 4 -163.2746310 0.416785E-06 0.171E-02 1.69 1.0 T 5 -163.2746351 -0.410998E-05 0.858E-03 1.69 1.2 T 6 -163.2746361 -0.943105E-06 0.208E-03 1.69 5.1 T 7 -163.2746361 -0.105686E-07 0.133E-03 1.69 8.0 T 8 -163.2746361 -0.504178E-08 0.760E-04 1.69 13.9 T 9 -163.2746361 -0.122385E-07 0.262E-04 1.69 40.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2619638 Eh change -0.5618424E-04 Eh gradient norm : 0.0027408 Eh/α predicted -0.3936085E-04 ( -29.94%) displ. norm : 0.3379382 α lambda -0.7183346E-04 maximum displ.: 0.1825011 α in ANC's #7, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -163.2746929 -0.163275E+03 0.640E-02 1.70 0.0 T 2 -163.2746414 0.514386E-04 0.888E-02 1.70 1.0 T 3 -163.2747127 -0.712951E-04 0.352E-02 1.70 1.0 T 4 -163.2747083 0.445711E-05 0.196E-02 1.70 1.0 T 5 -163.2747157 -0.744791E-05 0.927E-03 1.70 1.1 T 6 -163.2747170 -0.125629E-05 0.233E-03 1.70 4.5 T 7 -163.2747170 -0.346589E-08 0.136E-03 1.70 7.8 T 8 -163.2747170 0.438482E-08 0.893E-04 1.70 11.9 T 9 -163.2747170 -0.325296E-07 0.365E-04 1.70 29.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2620221 Eh change -0.5826624E-04 Eh gradient norm : 0.0028356 Eh/α predicted -0.4002009E-04 ( -31.32%) displ. norm : 0.4175928 α lambda -0.8293289E-04 maximum displ.: 0.2230127 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -163.2745517 -0.163275E+03 0.786E-02 1.71 0.0 T 2 -163.2744759 0.757756E-04 0.109E-01 1.71 1.0 T 3 -163.2745806 -0.104719E-03 0.424E-02 1.71 1.0 T 4 -163.2745743 0.631884E-05 0.248E-02 1.71 1.0 T 5 -163.2745853 -0.110233E-04 0.110E-02 1.71 1.0 T 6 -163.2745867 -0.135380E-05 0.287E-03 1.71 3.7 T 7 -163.2745867 -0.131942E-08 0.169E-03 1.71 6.3 T 8 -163.2745867 0.515664E-08 0.113E-03 1.71 9.4 T 9 -163.2745867 -0.566619E-07 0.442E-04 1.71 24.0 T 10 -163.2745868 -0.242594E-08 0.271E-04 1.71 39.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2620886 Eh change -0.6647968E-04 Eh gradient norm : 0.0034727 Eh/α predicted -0.4870171E-04 ( -26.74%) displ. norm : 0.4623349 α lambda -0.9148252E-04 maximum displ.: 0.2411131 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -163.2745601 -0.163275E+03 0.847E-02 1.73 0.0 T 2 -163.2744890 0.710747E-04 0.113E-01 1.73 1.0 T 3 -163.2745902 -0.101143E-03 0.464E-02 1.73 1.0 T 4 -163.2745860 0.422923E-05 0.262E-02 1.73 1.0 T 5 -163.2745968 -0.108070E-04 0.118E-02 1.73 1.0 T 6 -163.2745980 -0.123124E-05 0.315E-03 1.73 3.4 T 7 -163.2745980 -0.988683E-08 0.181E-03 1.73 5.9 T 8 -163.2745980 0.678060E-08 0.123E-03 1.73 8.6 T 9 -163.2745981 -0.624153E-07 0.455E-04 1.73 23.3 T 10 -163.2745981 -0.972676E-09 0.278E-04 1.73 38.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -161.2621627 Eh change -0.7413619E-04 Eh gradient norm : 0.0039188 Eh/α predicted -0.5552165E-04 ( -25.11%) displ. norm : 0.4576202 α lambda -0.1051416E-03 maximum displ.: 0.2261964 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -163.2755363 -0.163276E+03 0.803E-02 1.74 0.0 T 2 -163.2754993 0.370777E-04 0.988E-02 1.74 1.0 T 3 -163.2755601 -0.608652E-04 0.456E-02 1.74 1.0 T 4 -163.2755582 0.195028E-05 0.236E-02 1.74 1.0 T 5 -163.2755675 -0.931064E-05 0.114E-02 1.74 1.0 T 6 -163.2755682 -0.697436E-06 0.312E-03 1.74 3.4 T 7 -163.2755682 -0.349340E-07 0.163E-03 1.74 6.5 T 8 -163.2755682 -0.698739E-08 0.109E-03 1.74 9.7 T 9 -163.2755683 -0.240904E-07 0.420E-04 1.74 25.2 T 10 -163.2755683 -0.113522E-08 0.204E-04 1.74 51.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2622476 Eh change -0.8491695E-04 Eh gradient norm : 0.0035860 Eh/α predicted -0.6358488E-04 ( -25.12%) displ. norm : 0.5051688 α lambda -0.1160271E-03 maximum displ.: 0.2376381 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -163.2755102 -0.163276E+03 0.851E-02 1.75 0.0 T 2 -163.2754946 0.156272E-04 0.923E-02 1.75 1.0 T 3 -163.2755345 -0.399494E-04 0.520E-02 1.75 1.0 T 4 -163.2755326 0.195951E-05 0.232E-02 1.76 1.0 T 5 -163.2755443 -0.117219E-04 0.112E-02 1.75 1.0 T 6 -163.2755449 -0.621716E-06 0.345E-03 1.75 3.1 T 7 -163.2755450 -0.594597E-07 0.160E-03 1.75 6.6 T 8 -163.2755450 -0.121112E-07 0.810E-04 1.75 13.1 T 9 -163.2755450 -0.993376E-08 0.460E-04 1.75 23.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2623433 Eh change -0.9568612E-04 Eh gradient norm : 0.0035338 Eh/α predicted -0.7282346E-04 ( -23.89%) displ. norm : 0.5166652 α lambda -0.1333303E-03 maximum displ.: 0.2204469 α in ANC's #7, #5, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -163.2778698 -0.163278E+03 0.861E-02 1.76 0.0 T 2 -163.2778667 0.317510E-05 0.866E-02 1.76 1.0 T 3 -163.2778977 -0.310968E-04 0.548E-02 1.76 1.0 T 4 -163.2778937 0.406330E-05 0.232E-02 1.77 1.0 T 5 -163.2779081 -0.144316E-04 0.105E-02 1.76 1.0 T 6 -163.2779090 -0.852391E-06 0.340E-03 1.76 3.1 T 7 -163.2779090 -0.635508E-07 0.154E-03 1.76 6.9 T 8 -163.2779090 -0.331499E-08 0.943E-04 1.76 11.2 T 9 -163.2779091 -0.151915E-07 0.448E-04 1.76 23.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2624450 Eh change -0.1016799E-03 Eh gradient norm : 0.0044286 Eh/α predicted -0.8446632E-04 ( -16.93%) displ. norm : 0.6257582 α lambda -0.1307135E-03 maximum displ.: 0.2806189 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -163.2743076 -0.163274E+03 0.109E-01 1.77 0.0 T 2 -163.2742639 0.437186E-04 0.124E-01 1.77 1.0 T 3 -163.2743517 -0.877970E-04 0.659E-02 1.77 1.0 T 4 -163.2743512 0.542257E-06 0.293E-02 1.78 1.0 T 5 -163.2743684 -0.172162E-04 0.145E-02 1.77 1.0 T 6 -163.2743699 -0.150410E-05 0.391E-03 1.77 2.7 T 7 -163.2743700 -0.783771E-07 0.190E-03 1.77 5.6 T 8 -163.2743700 -0.248261E-08 0.114E-03 1.77 9.3 T 9 -163.2743700 -0.260761E-07 0.513E-04 1.77 20.7 T 10 -163.2743700 -0.496755E-08 0.249E-04 1.77 42.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -161.2625323 Eh change -0.8731067E-04 Eh gradient norm : 0.0049225 Eh/α predicted -0.9095407E-04 ( 4.17%) displ. norm : 0.3778373 α lambda -0.1243425E-03 maximum displ.: 0.1399521 α in ANC's #5, #13, #7, ... * RMSD in coord.: 0.6641517 α energy gain -0.1396059E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9593553775173815E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010083 0.010170 0.010346 0.010376 0.010449 0.010700 0.010873 0.010892 0.011277 0.011380 Highest eigenvalues 2.185429 2.275605 2.319921 2.356198 2.377361 2.447031 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -163.2781221 -0.163278E+03 0.698E-02 1.77 0.0 T 2 -163.2780886 0.334674E-04 0.822E-02 1.77 1.0 T 3 -163.2781460 -0.573791E-04 0.445E-02 1.77 1.0 T 4 -163.2781430 0.299768E-05 0.158E-02 1.78 1.0 T 5 -163.2781513 -0.835139E-05 0.109E-02 1.77 1.0 T 6 -163.2781554 -0.404750E-05 0.215E-03 1.77 4.9 T 7 -163.2781554 -0.129586E-07 0.128E-03 1.77 8.3 T 8 -163.2781554 -0.161680E-08 0.752E-04 1.77 14.1 T 9 -163.2781554 -0.206075E-07 0.434E-04 1.77 24.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.2626196 Eh change -0.8725634E-04 Eh gradient norm : 0.0036435 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0455802 α lambda -0.4222517E-04 maximum displ.: 0.0198973 α in ANC's #16, #6, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -163.2791798 -0.163279E+03 0.127E-02 1.78 0.0 T 2 -163.2791794 0.306656E-06 0.138E-02 1.78 1.0 T 3 -163.2791804 -0.995996E-06 0.775E-03 1.78 1.4 T 4 -163.2791801 0.308566E-06 0.278E-03 1.78 3.8 T 5 -163.2791806 -0.493990E-06 0.175E-03 1.78 6.1 T 6 -163.2791806 -0.118828E-07 0.475E-04 1.78 22.3 T 7 -163.2791806 -0.596677E-08 0.267E-04 1.78 39.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -161.2626576 Eh change -0.3804915E-04 Eh gradient norm : 0.0019545 Eh/α predicted -0.2324476E-04 ( -38.91%) displ. norm : 0.2128932 α lambda -0.9149737E-04 maximum displ.: 0.0937749 α in ANC's #16, #6, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -163.2811167 -0.163281E+03 0.516E-02 1.79 0.0 T 2 -163.2810939 0.227161E-04 0.613E-02 1.79 1.0 T 3 -163.2811283 -0.343465E-04 0.325E-02 1.79 1.0 T 4 -163.2811215 0.674589E-05 0.170E-02 1.79 1.0 T 5 -163.2811325 -0.110070E-04 0.491E-03 1.79 2.2 T 6 -163.2811329 -0.339752E-06 0.217E-03 1.79 4.9 T 7 -163.2811329 -0.566878E-07 0.159E-03 1.79 6.7 T 8 -163.2811330 -0.195721E-07 0.532E-04 1.79 19.9 T 9 -163.2811330 -0.148476E-07 0.177E-04 1.79 59.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -161.2627191 Eh change -0.6147363E-04 Eh gradient norm : 0.0041884 Eh/α predicted -0.4667177E-04 ( -24.08%) displ. norm : 0.0418725 α lambda -0.2624308E-04 maximum displ.: 0.0195401 α in ANC's #6, #8, #16, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -163.2806515 -0.163281E+03 0.139E-02 1.79 0.0 T 2 -163.2806461 0.536131E-05 0.248E-02 1.79 1.0 T 3 -163.2806533 -0.719012E-05 0.619E-03 1.79 1.7 T 4 -163.2806529 0.341894E-06 0.497E-03 1.79 2.1 T 5 -163.2806533 -0.383659E-06 0.122E-03 1.79 8.7 T 6 -163.2806534 -0.337375E-07 0.607E-04 1.79 17.5 T 7 -163.2806534 -0.244728E-08 0.425E-04 1.79 25.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.039 sec * total energy : -161.2627408 Eh change -0.2166904E-04 Eh gradient norm : 0.0029893 Eh/α predicted -0.1314567E-04 ( -39.33%) displ. norm : 0.1971373 α lambda -0.1041545E-03 maximum displ.: 0.0924743 α in ANC's #6, #8, #16, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -163.2784963 -0.163278E+03 0.512E-02 1.79 0.0 T 2 -163.2784355 0.608837E-04 0.797E-02 1.79 1.0 T 3 -163.2785176 -0.821423E-04 0.256E-02 1.79 1.0 T 4 -163.2784986 0.189863E-04 0.212E-02 1.79 1.0 T 5 -163.2785186 -0.200270E-04 0.518E-03 1.79 2.0 T 6 -163.2785189 -0.288646E-06 0.228E-03 1.79 4.6 T 7 -163.2785189 -0.933704E-08 0.115E-03 1.79 9.2 T 8 -163.2785190 -0.156748E-07 0.639E-04 1.79 16.6 T 9 -163.2785190 -0.130993E-07 0.293E-04 1.79 36.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2627713 Eh change -0.3053027E-04 Eh gradient norm : 0.0047776 Eh/α predicted -0.5410974E-04 ( 77.23%) displ. norm : 0.0905353 α lambda -0.6560708E-04 maximum displ.: 0.0419203 α in ANC's #6, #8, #16, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -163.2790357 -0.163279E+03 0.330E-02 1.80 0.0 T 2 -163.2790293 0.644835E-05 0.471E-02 1.80 1.0 T 3 -163.2790408 -0.115457E-04 0.155E-02 1.80 1.0 T 4 -163.2790412 -0.320468E-06 0.121E-02 1.80 1.0 T 5 -163.2790416 -0.453608E-06 0.386E-03 1.80 2.7 T 6 -163.2790417 -0.715706E-07 0.138E-03 1.80 7.7 T 7 -163.2790417 0.314142E-08 0.901E-04 1.80 11.8 T 8 -163.2790417 -0.120820E-07 0.486E-04 1.80 21.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.2628096 Eh change -0.3827416E-04 Eh gradient norm : 0.0035945 Eh/α predicted -0.3307474E-04 ( -13.58%) displ. norm : 0.0905342 α lambda -0.3240131E-04 maximum displ.: 0.0445713 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -163.2799695 -0.163280E+03 0.220E-02 1.80 0.0 T 2 -163.2799689 0.554002E-06 0.228E-02 1.80 1.0 T 3 -163.2799710 -0.208346E-05 0.133E-02 1.80 1.0 T 4 -163.2799706 0.426035E-06 0.503E-03 1.80 2.1 T 5 -163.2799715 -0.919350E-06 0.260E-03 1.80 4.1 T 6 -163.2799716 -0.492880E-07 0.925E-04 1.80 11.5 T 7 -163.2799716 -0.687913E-08 0.487E-04 1.80 21.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -161.2628363 Eh change -0.2674305E-04 Eh gradient norm : 0.0020356 Eh/α predicted -0.1633630E-04 ( -38.91%) displ. norm : 0.2335094 α lambda -0.6315312E-04 maximum displ.: 0.1125429 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -163.2813233 -0.163281E+03 0.520E-02 1.81 0.0 T 2 -163.2813128 0.105224E-04 0.561E-02 1.81 1.0 T 3 -163.2813287 -0.159312E-04 0.329E-02 1.81 1.0 T 4 -163.2813282 0.497723E-06 0.103E-02 1.81 1.0 T 5 -163.2813329 -0.468772E-05 0.652E-03 1.81 1.6 T 6 -163.2813331 -0.201930E-06 0.144E-03 1.81 7.4 T 7 -163.2813331 -0.250342E-07 0.104E-03 1.81 10.2 T 8 -163.2813331 -0.197780E-07 0.507E-04 1.81 20.9 T 9 -163.2813332 -0.457263E-08 0.180E-04 1.81 58.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2628843 Eh change -0.4797674E-04 Eh gradient norm : 0.0018194 Eh/α predicted -0.3329937E-04 ( -30.59%) displ. norm : 0.4564915 α lambda -0.5582719E-04 maximum displ.: 0.2185176 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -163.2811816 -0.163281E+03 0.101E-01 1.82 0.0 T 2 -163.2811259 0.557170E-04 0.111E-01 1.82 1.0 T 3 -163.2811994 -0.734572E-04 0.644E-02 1.82 1.0 T 4 -163.2812000 -0.628263E-06 0.220E-02 1.82 1.0 T 5 -163.2812162 -0.162467E-04 0.103E-02 1.82 1.0 T 6 -163.2812172 -0.982870E-06 0.271E-03 1.82 3.9 T 7 -163.2812172 -0.217621E-07 0.234E-03 1.82 4.5 T 8 -163.2812173 -0.975693E-07 0.786E-04 1.82 13.5 T 9 -163.2812174 -0.239545E-07 0.324E-04 1.82 32.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -161.2629400 Eh change -0.5570568E-04 Eh gradient norm : 0.0033783 Eh/α predicted -0.3050218E-04 ( -45.24%) displ. norm : 0.2045561 α lambda -0.3712971E-04 maximum displ.: 0.0943111 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -163.2817354 -0.163282E+03 0.421E-02 1.82 0.0 T 2 -163.2817247 0.106334E-04 0.425E-02 1.82 1.0 T 3 -163.2817360 -0.112822E-04 0.306E-02 1.82 1.0 T 4 -163.2817367 -0.675880E-06 0.114E-02 1.82 1.0 T 5 -163.2817413 -0.458959E-05 0.371E-03 1.82 2.9 T 6 -163.2817415 -0.212785E-06 0.109E-03 1.82 9.8 T 7 -163.2817415 -0.710642E-08 0.782E-04 1.82 13.5 T 8 -163.2817415 -0.108634E-07 0.342E-04 1.82 31.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.2629713 Eh change -0.3129401E-04 Eh gradient norm : 0.0023853 Eh/α predicted -0.1934372E-04 ( -38.19%) displ. norm : 0.3423299 α lambda -0.6509823E-04 maximum displ.: 0.1541984 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -163.2819564 -0.163282E+03 0.688E-02 1.82 0.0 T 2 -163.2819447 0.116494E-04 0.582E-02 1.82 1.0 T 3 -163.2819466 -0.185249E-05 0.570E-02 1.82 1.0 T 4 -163.2819597 -0.131232E-04 0.153E-02 1.82 1.0 T 5 -163.2819681 -0.835734E-05 0.624E-03 1.82 1.7 T 6 -163.2819685 -0.410090E-06 0.163E-03 1.82 6.5 T 7 -163.2819685 -0.102441E-07 0.130E-03 1.82 8.2 T 8 -163.2819685 -0.258437E-07 0.568E-04 1.82 18.7 T 9 -163.2819685 -0.168316E-07 0.286E-04 1.82 37.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2630201 Eh change -0.4883828E-04 Eh gradient norm : 0.0017190 Eh/α predicted -0.3636748E-04 ( -25.53%) displ. norm : 0.4272554 α lambda -0.4972420E-04 maximum displ.: 0.1772391 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -163.2819504 -0.163282E+03 0.804E-02 1.82 0.0 T 2 -163.2819491 0.128706E-05 0.527E-02 1.82 1.0 T 3 -163.2818937 0.554519E-04 0.768E-02 1.82 1.0 T 4 -163.2819537 -0.600578E-04 0.190E-02 1.82 1.0 T 5 -163.2819621 -0.834473E-05 0.602E-03 1.82 1.8 T 6 -163.2819625 -0.397459E-06 0.165E-03 1.82 6.4 T 7 -163.2819625 -0.169215E-07 0.130E-03 1.82 8.2 T 8 -163.2819625 -0.191044E-07 0.758E-04 1.82 14.0 T 9 -163.2819625 -0.201396E-07 0.322E-04 1.82 32.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -161.2630686 Eh change -0.4847603E-04 Eh gradient norm : 0.0030569 Eh/α predicted -0.2688294E-04 ( -44.54%) displ. norm : 0.1324974 α lambda -0.3157451E-04 maximum displ.: 0.0543197 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -163.2825557 -0.163283E+03 0.227E-02 1.82 0.0 T 2 -163.2825548 0.820898E-06 0.187E-02 1.82 1.0 T 3 -163.2825548 0.135440E-07 0.185E-02 1.82 1.0 T 4 -163.2825564 -0.155392E-05 0.705E-03 1.82 1.5 T 5 -163.2825572 -0.841856E-06 0.202E-03 1.82 5.2 T 6 -163.2825573 -0.354366E-07 0.812E-04 1.82 13.1 T 7 -163.2825573 -0.542138E-08 0.330E-04 1.82 32.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.039 sec * total energy : -161.2630949 Eh change -0.2629480E-04 Eh gradient norm : 0.0026412 Eh/α predicted -0.1606475E-04 ( -38.91%) displ. norm : 0.2411414 α lambda -0.5630146E-04 maximum displ.: 0.1019558 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -163.2825187 -0.163283E+03 0.424E-02 1.82 0.0 T 2 -163.2825160 0.277999E-05 0.419E-02 1.82 1.0 T 3 -163.2825216 -0.563057E-05 0.265E-02 1.82 1.0 T 4 -163.2825221 -0.541842E-06 0.883E-03 1.82 1.2 T 5 -163.2825238 -0.169954E-05 0.397E-03 1.82 2.7 T 6 -163.2825240 -0.139700E-06 0.157E-03 1.82 6.7 T 7 -163.2825240 -0.115799E-07 0.658E-04 1.82 16.1 T 8 -163.2825240 -0.337559E-08 0.505E-04 1.82 21.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.2631344 Eh change -0.3949729E-04 Eh gradient norm : 0.0015779 Eh/α predicted -0.2979154E-04 ( -24.57%) displ. norm : 0.2602041 α lambda -0.2648391E-04 maximum displ.: 0.1167870 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -163.2824356 -0.163282E+03 0.446E-02 1.82 0.0 T 2 -163.2824291 0.657688E-05 0.500E-02 1.82 1.0 T 3 -163.2824410 -0.119944E-04 0.254E-02 1.82 1.0 T 4 -163.2824405 0.579134E-06 0.117E-02 1.82 1.0 T 5 -163.2824429 -0.241626E-05 0.499E-03 1.82 2.1 T 6 -163.2824431 -0.186848E-06 0.139E-03 1.82 7.6 T 7 -163.2824431 -0.179610E-07 0.541E-04 1.82 19.6 T 8 -163.2824431 -0.177465E-08 0.445E-04 1.82 23.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2631584 Eh change -0.2396858E-04 Eh gradient norm : 0.0016894 Eh/α predicted -0.1364377E-04 ( -43.08%) displ. norm : 0.1277245 α lambda -0.1507502E-04 maximum displ.: 0.0620837 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -163.2823771 -0.163282E+03 0.238E-02 1.82 0.0 T 2 -163.2823759 0.120941E-05 0.254E-02 1.82 1.0 T 3 -163.2823786 -0.269939E-05 0.147E-02 1.82 1.0 T 4 -163.2823786 0.661418E-07 0.883E-03 1.82 1.2 T 5 -163.2823793 -0.679276E-06 0.216E-03 1.82 4.9 T 6 -163.2823793 -0.557148E-07 0.899E-04 1.82 11.8 T 7 -163.2823793 -0.421687E-08 0.434E-04 1.82 24.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.039 sec * total energy : -161.2631761 Eh change -0.1777969E-04 Eh gradient norm : 0.0018506 Eh/α predicted -0.7595130E-05 ( -57.28%) displ. norm : 0.2205769 α lambda -0.3265229E-04 maximum displ.: 0.1115234 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -163.2843719 -0.163284E+03 0.419E-02 1.82 0.0 T 2 -163.2843697 0.215206E-05 0.473E-02 1.82 1.0 T 3 -163.2843802 -0.105093E-04 0.227E-02 1.82 1.0 T 4 -163.2843787 0.152516E-05 0.111E-02 1.82 1.0 T 5 -163.2843816 -0.288180E-05 0.323E-03 1.82 3.3 T 6 -163.2843817 -0.908956E-07 0.200E-03 1.82 5.3 T 7 -163.2843817 -0.122476E-07 0.844E-04 1.82 12.6 T 8 -163.2843817 -0.410196E-08 0.381E-04 1.82 27.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2631997 Eh change -0.2350945E-04 Eh gradient norm : 0.0028527 Eh/α predicted -0.1668194E-04 ( -29.04%) displ. norm : 0.1406902 α lambda -0.2042882E-04 maximum displ.: 0.0680540 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -163.2827438 -0.163283E+03 0.298E-02 1.82 0.0 T 2 -163.2827445 -0.702490E-06 0.255E-02 1.82 1.0 T 3 -163.2827464 -0.189545E-05 0.201E-02 1.82 1.0 T 4 -163.2827459 0.564109E-06 0.881E-03 1.82 1.2 T 5 -163.2827474 -0.147549E-05 0.239E-03 1.82 4.4 T 6 -163.2827474 -0.359797E-07 0.159E-03 1.82 6.7 T 7 -163.2827474 -0.155451E-07 0.630E-04 1.82 16.8 T 8 -163.2827474 -0.473793E-08 0.306E-04 1.82 34.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632117 Eh change -0.1205911E-04 Eh gradient norm : 0.0020920 Eh/α predicted -0.1042074E-04 ( -13.59%) displ. norm : 0.0748837 α lambda -0.1424096E-04 maximum displ.: 0.0419309 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -163.2832069 -0.163283E+03 0.115E-02 1.82 0.0 T 2 -163.2832071 -0.229147E-06 0.877E-03 1.82 1.2 T 3 -163.2832074 -0.261167E-06 0.735E-03 1.82 1.4 T 4 -163.2832074 -0.131251E-07 0.456E-03 1.82 2.3 T 5 -163.2832076 -0.195038E-06 0.641E-04 1.82 16.5 T 6 -163.2832076 -0.320105E-08 0.523E-04 1.82 20.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632215 Eh change -0.9765193E-05 Eh gradient norm : 0.0016484 Eh/α predicted -0.7162079E-05 ( -26.66%) displ. norm : 0.1430571 α lambda -0.1347561E-04 maximum displ.: 0.0823411 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -163.2833850 -0.163283E+03 0.231E-02 1.82 0.0 T 2 -163.2833852 -0.250953E-06 0.194E-02 1.82 1.0 T 3 -163.2833872 -0.200334E-05 0.151E-02 1.82 1.0 T 4 -163.2833869 0.302115E-06 0.967E-03 1.82 1.1 T 5 -163.2833879 -0.100084E-05 0.176E-03 1.82 6.0 T 6 -163.2833880 -0.298195E-07 0.124E-03 1.82 8.5 T 7 -163.2833880 -0.608313E-08 0.447E-04 1.82 23.7 T 8 -163.2833880 -0.356820E-08 0.169E-04 1.82 62.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632349 Eh change -0.1346772E-04 Eh gradient norm : 0.0014759 Eh/α predicted -0.6803711E-05 ( -49.48%) displ. norm : 0.1277305 α lambda -0.1038215E-04 maximum displ.: 0.0760183 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -163.2837977 -0.163284E+03 0.202E-02 1.82 0.0 T 2 -163.2837979 -0.178800E-06 0.154E-02 1.82 1.0 T 3 -163.2837991 -0.122136E-05 0.139E-02 1.82 1.0 T 4 -163.2837991 0.713042E-07 0.804E-03 1.82 1.3 T 5 -163.2838000 -0.917020E-06 0.159E-03 1.82 6.7 T 6 -163.2838000 -0.212968E-07 0.918E-04 1.82 11.5 T 7 -163.2838000 -0.387342E-08 0.364E-04 1.82 29.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632455 Eh change -0.1055388E-04 Eh gradient norm : 0.0012921 Eh/α predicted -0.5233389E-05 ( -50.41%) displ. norm : 0.1090383 α lambda -0.7809581E-05 maximum displ.: 0.0673668 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -163.2838674 -0.163284E+03 0.190E-02 1.82 0.0 T 2 -163.2838677 -0.317648E-06 0.146E-02 1.82 1.0 T 3 -163.2838692 -0.145592E-05 0.123E-02 1.82 1.0 T 4 -163.2838691 0.546200E-07 0.734E-03 1.82 1.4 T 5 -163.2838698 -0.705153E-06 0.943E-04 1.82 11.2 T 6 -163.2838698 -0.927017E-08 0.537E-04 1.82 19.7 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632536 Eh change -0.8110965E-05 Eh gradient norm : 0.0015504 Eh/α predicted -0.3929139E-05 ( -51.56%) displ. norm : 0.1150360 α lambda -0.8519596E-05 maximum displ.: 0.0727714 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -163.2842214 -0.163284E+03 0.189E-02 1.82 0.0 T 2 -163.2842186 0.277766E-05 0.199E-02 1.82 1.0 T 3 -163.2842228 -0.418942E-05 0.136E-02 1.82 1.0 T 4 -163.2842225 0.355497E-06 0.733E-03 1.82 1.4 T 5 -163.2842239 -0.140901E-05 0.252E-03 1.82 4.2 T 6 -163.2842240 -0.858504E-07 0.743E-04 1.82 14.3 T 7 -163.2842240 -0.411887E-08 0.323E-04 1.82 32.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632627 Eh change -0.9119284E-05 Eh gradient norm : 0.0012254 Eh/α predicted -0.4288295E-05 ( -52.98%) displ. norm : 0.1395267 α lambda -0.9333000E-05 maximum displ.: 0.0889238 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -163.2842461 -0.163284E+03 0.265E-02 1.82 0.0 T 2 -163.2842426 0.355398E-05 0.297E-02 1.82 1.0 T 3 -163.2842494 -0.678325E-05 0.166E-02 1.82 1.0 T 4 -163.2842484 0.980604E-06 0.783E-03 1.82 1.4 T 5 -163.2842505 -0.215749E-05 0.321E-03 1.82 3.3 T 6 -163.2842506 -0.744690E-07 0.120E-03 1.82 8.8 T 7 -163.2842506 -0.365759E-08 0.758E-04 1.82 14.0 T 8 -163.2842506 -0.713106E-08 0.347E-04 1.82 30.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632714 Eh change -0.8679672E-05 Eh gradient norm : 0.0013978 Eh/α predicted -0.4710980E-05 ( -45.72%) displ. norm : 0.1124878 α lambda -0.7856680E-05 maximum displ.: 0.0723770 α in ANC's #2, #3, #9, ... * RMSD in coord.: 0.3759903 α energy gain -0.7390920E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9496110196612610E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010067 0.010153 0.010354 0.010417 0.010453 0.010719 0.010862 0.010921 0.011362 0.011398 Highest eigenvalues 2.187431 2.287163 2.323371 2.377815 2.392956 2.477846 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -163.2844640 -0.163284E+03 0.181E-02 1.82 0.0 T 2 -163.2844627 0.134112E-05 0.194E-02 1.82 1.0 T 3 -163.2844657 -0.296750E-05 0.118E-02 1.82 1.0 T 4 -163.2844652 0.472812E-06 0.559E-03 1.82 1.9 T 5 -163.2844663 -0.107912E-05 0.275E-03 1.82 3.9 T 6 -163.2844663 -0.506702E-07 0.643E-04 1.82 16.5 T 7 -163.2844663 -0.785744E-08 0.334E-04 1.82 31.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632787 Eh change -0.7322926E-05 Eh gradient norm : 0.0012727 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0202712 α lambda -0.4213489E-05 maximum displ.: 0.0092535 α in ANC's #2, #14, #3, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -163.2844339 -0.163284E+03 0.659E-03 1.82 0.0 T 2 -163.2844340 -0.689883E-07 0.550E-03 1.82 1.9 T 3 -163.2844340 -0.336833E-07 0.446E-03 1.82 2.4 T 4 -163.2844340 -0.373403E-07 0.124E-03 1.82 8.5 T 5 -163.2844340 -0.164287E-07 0.702E-04 1.82 15.1 T 6 -163.2844340 -0.164528E-08 0.233E-04 1.82 45.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -161.2632828 Eh change -0.4086076E-05 Eh gradient norm : 0.0007173 Eh/α predicted -0.2510817E-05 ( -38.55%) displ. norm : 0.0361054 α lambda -0.4889799E-05 maximum displ.: 0.0177279 α in ANC's #2, #14, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0351393 Eh -22.0502 kcal/mol total RMSD : 1.2736579 a0 0.6740 Å total power (kW/mol): -1.3567377 (step) -8.4239 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.952 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.471 sec ( 4.300%) ANC generation ... 0 min, 0.031 sec ( 0.279%) coordinate transformation ... 0 min, 0.005 sec ( 0.043%) single point calculation ... 0 min, 10.361 sec ( 94.601%) optimization log ... 0 min, 0.031 sec ( 0.280%) hessian update ... 0 min, 0.005 sec ( 0.043%) rational function ... 0 min, 0.028 sec ( 0.255%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.76645695066220 0.31540099672450 5.34073717698889 Mo -3.63860789731034 2.05211470961784 4.87380633903184 N -4.77142549084548 1.82593400516485 6.51059569300909 C -4.34976314553599 2.50972637857613 7.71539871535072 C -2.83041590636813 2.38164934080641 7.84151427355944 N -2.15135343081788 2.46640762206939 6.51795179646819 C -1.06861822786959 1.44915751026437 6.47728185712419 C -1.69380120082771 0.06199230646947 6.26520166586103 C -1.57514645419457 3.82081893072530 6.32093768917778 C -2.70937538463362 4.80565123895191 6.00281567651744 N -3.68042927349580 3.98595475819369 5.31416474369900 H -0.95761298314534 -0.63737679674745 5.85261233897410 H -2.08975502618419 -0.36941076452476 7.19516172188804 H -0.41130848096343 1.67048881511417 5.63061468228898 H -0.47426318846904 1.48561026325110 7.39548870533504 H -3.14700525926548 5.23959031947472 6.90982744860301 H -2.36992481069971 5.62648426199336 5.35891961312391 H -1.01354560335578 4.13194464797609 7.20736271283557 H -0.88301619973700 3.78430359368428 5.47431335829348 H -4.82416417216968 2.08131717410204 8.60647877530620 H -4.66529045509714 3.56192806624380 7.64462749495510 H -2.61243204478709 1.40889413616569 8.28773559608119 H -2.44573191616874 3.15398319325619 8.51243972942510 C -5.79480606185820 4.49424529222777 -0.74600300836029 C -5.32425496629985 3.74835894997452 0.46087556856698 O -4.42718534519032 4.15362788446704 1.17922149671803 C -6.00157261251360 2.45968389122265 0.77630885878146 C -7.23603596982664 2.07724514999634 0.25135957964917 C -7.79802352873634 0.87013283520684 0.62289861464434 C -7.13832067322498 0.04954918576054 1.52402677693655 F -7.72865809481606 -1.10046582274344 1.88276801293765 C -5.90666690874002 0.40631262216611 2.07609291802383 C -5.16878496179482 -0.48822486475459 3.00747331425810 O -5.26148940261028 -1.69861779885603 2.99230117477384 N -4.30514204299093 0.18076359087750 3.85862885372394 C -3.46688969027840 -0.51047424741853 4.62071269164844 C -5.35333026274058 1.61249340466962 1.66858397709644 C -7.11564224951923 10.34809520524689 -1.02034550599129 C -7.33346486603962 9.03685158514676 -0.32589469481320 O -8.37497399003044 8.41857122177939 -0.41001430748774 C -6.20036041766342 8.50215498456023 0.48895365898565 C -4.91051217006985 9.03387445274885 0.45751320636417 C -3.90854667257130 8.47496964015745 1.22989580107277 C -4.18943677523374 7.39498866052016 2.04886696960233 F -3.17876931654282 6.87800871417578 2.77037112791786 C -5.47032240933312 6.84335837223450 2.11264481389049 C -5.82540709008091 5.67084655490440 2.94677127797351 O -6.84476200436068 5.02820009343950 2.79331281480610 N -4.91099997431610 5.43715565393770 3.95097366359430 C -4.56590884992924 4.32866772733275 4.42609599866993 C -6.45590790694527 7.40947997594526 1.31049833109969 C -12.86057092382272 -0.04260629153824 2.00422045392498 C -11.92410655552352 -0.49305415793562 3.08785443206480 O -12.13001038338020 -1.48701580408761 3.75205490362404 C -10.70813167034119 0.34382756448072 3.32658654811923 C -10.53183343511654 1.61305578528092 2.77345827592428 C -9.38581022295173 2.33858909317780 3.04404346163194 C -8.41418965646936 1.79238497072249 3.86170611547711 F -7.30020325180678 2.52564533110910 4.09425164670957 C -8.55289508195223 0.52826381380078 4.43214563517868 C -7.54522925437442 -0.07843641961763 5.35377939951374 O -7.70035196001474 -1.17337352438170 5.86347734067056 N -6.41830341325008 0.66769660230735 5.49666603041294 C -5.92757786719863 1.17801780245802 6.56480172169353 C -9.71801173727484 -0.17665625310882 4.15411505092020 H -6.77013753321722 4.93057336746209 -0.53510315652729 H -5.09967777586180 5.29635795853060 -0.97934580209104 H -5.89416978048334 3.82455348037297 -1.59583321573042 H -7.76732382293258 2.71626027658158 -0.43443622293524 H -8.74725455533965 0.54842633562876 0.22595795186436 H -3.38890224864772 -1.60109405070590 4.60868583053038 H -4.36862223408971 1.89759348590616 2.01467425052646 H -6.77382193722332 11.10054701258674 -0.31420459627987 H -6.36117294712721 10.23092363665145 -1.79588101615773 H -8.04562883710702 10.67222165335190 -1.48064113359028 H -4.67525447130448 9.87397979746697 -0.17465134859508 H -2.90363467324675 8.86657981964405 1.20553298266208 H -4.95315465757750 3.22655234632860 4.03348144662364 H -7.45266306809419 6.99273611520297 1.33952140839409 H -13.63179193219397 -0.79518832969199 1.86119944543419 H -12.32188526901709 0.11319470812091 1.07358133674772 H -13.33214776025313 0.89348836337880 2.29657611483271 H -11.28608642846958 2.04708869366997 2.13833229037340 H -9.22298593478900 3.32402775179224 2.63681704688616 H -6.47541707253633 1.14513036152135 7.51633998416256 H -9.84657998354179 -1.15754598902380 4.58915199601365 N -2.46397892332571 2.31076756888545 3.54248092693670 N -1.74906886583173 2.38955149790704 2.59506209582291 H -0.87347915737729 2.91700100322064 2.56118257920474 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9987 N1-C8=1.4386 N1-C36=1.3004 Mo2-N1=1.9987 Mo2-N3=2.0034 Mo2-N6=2.2554 Mo2-N11=1.9838 Mo2-N35=2.2309 Mo2-C36=2.5808 Mo2-C50=2.4986 Mo2-H78=1.9528 Mo2-N87=1.7942 N3-Mo2=2.0034 N3-C4=1.4481 N3-C64=1.3264 C4-N3=1.4481 C4-C5=1.5299 C4-H20=1.0966 C4-H21=1.1008 C5-C4=1.5299 C5-N6=1.4900 C5-H22=1.0922 C5-H23=1.0930 N6-Mo2=2.2554 N6-C5=1.4900 N6-C7=1.4862 N6-C9=1.4850 C7-N6=1.4862 C7-C8=1.5362 C7-H14=1.0945 C7-H15=1.0944 C8-N1=1.4386 C8-C7=1.5362 C8-H12=1.0960 C8-H13=1.0990 C9-N6=1.4850 C9-C10=1.5354 C9-H18=1.0945 C9-H19=1.0941 C10-C9=1.5354 C10-N11=1.4454 C10-H16=1.0966 C10-H17=1.0971 N11-Mo2=1.9838 N11-C10=1.4454 N11-C50=1.3001 H12-C8=1.0960 H13-C8=1.0990 H14-C7=1.0945 H15-C7=1.0944 H16-C10=1.0966 H17-C10=1.0971 H18-C9=1.0945 H19-C9=1.0941 H20-C4=1.0966 H21-C4=1.1008 H22-C5=1.0922 H23-C5=1.0930 C24-C25=1.4948 C24-H66=1.0891 C24-H67=1.0868 C24-H68=1.0865 C25-C24=1.4948 C25-O26=1.2186 C25-C27=1.4896 O26-C25=1.2186 C27-C25=1.4896 C27-C28=1.3949 C27-C37=1.3907 C28-C27=1.3949 C28-C29=1.3824 C28-H69=1.0775 C29-C28=1.3824 C29-C30=1.3859 C29-H70=1.0780 C30-C29=1.3859 C30-F31=1.3415 C30-C32=1.3961 F31-C30=1.3415 C32-C30=1.3961 C32-C33=1.4873 C32-C37=1.3882 C33-C32=1.4873 C33-O34=1.2140 C33-N35=1.3849 O34-C33=1.2140 N35-Mo2=2.2309 N35-C33=1.3849 N35-C36=1.3271 C36-N1=1.3004 C36-Mo2=2.5808 C36-N35=1.3271 C36-H71=1.0935 C37-C27=1.3907 C37-C32=1.3882 C37-H72=1.0820 C38-C39=1.4997 C38-H73=1.0870 C38-H74=1.0883 C38-H75=1.0871 C39-C38=1.4997 C39-O40=1.2141 C39-C41=1.4946 O40-C39=1.2141 C41-C39=1.4946 C41-C42=1.3955 C41-C51=1.3907 C42-C41=1.3955 C42-C43=1.3831 C42-H76=1.0774 C43-C42=1.3831 C43-C44=1.3842 C43-H77=1.0788 C44-C43=1.3842 C44-F45=1.3451 C44-C46=1.3961 F45-C44=1.3451 C46-C44=1.3961 C46-C47=1.4821 C46-C51=1.3912 C47-C46=1.4821 C47-O48=1.2148 C47-N49=1.3781 O48-C47=1.2148 N49-C47=1.3781 N49-C50=1.2544 C50-Mo2=2.4986 C50-N11=1.3001 C50-N49=1.2544 C50-H78=1.2324 C51-C41=1.3907 C51-C46=1.3912 C51-H79=1.0808 C52-C53=1.5014 C52-H80=1.0870 C52-H81=1.0865 C52-H82=1.0882 C53-C52=1.5014 C53-O54=1.2131 C53-C55=1.4953 O54-C53=1.2131 C55-C53=1.4953 C55-C56=1.3957 C55-C65=1.3914 C56-C55=1.3957 C56-C57=1.3831 C56-H83=1.0773 C57-C56=1.3831 C57-C58=1.3824 C57-H84=1.0786 C58-C57=1.3824 C58-F59=1.3538 C58-C60=1.3938 F59-C58=1.3538 C60-C58=1.3938 C60-C61=1.4943 C60-C65=1.3899 C61-C60=1.4943 C61-O62=1.2177 C61-N63=1.3591 O62-C61=1.2177 N63-C61=1.3591 N63-C64=1.2815 C64-N3=1.3264 C64-N63=1.2815 C64-H85=1.0985 C65-C55=1.3914 C65-C60=1.3899 C65-H86=1.0807 H66-C24=1.0891 H67-C24=1.0868 H68-C24=1.0865 H69-C28=1.0775 H70-C29=1.0780 H71-C36=1.0935 H72-C37=1.0820 H73-C38=1.0870 H74-C38=1.0883 H75-C38=1.0871 H76-C42=1.0774 H77-C43=1.0788 H78-Mo2=1.9528 H78-C50=1.2324 H79-C51=1.0808 H80-C52=1.0870 H81-C52=1.0865 H82-C52=1.0882 H83-C56=1.0773 H84-C57=1.0786 H85-C64=1.0985 H86-C65=1.0807 N87-Mo2=1.7942 N87-N88=1.1895 N88-N87=1.1895 N88-H89=1.0227 H89-N88=1.0227 C H Rav=1.0931 sigma=0.0256 Rmin=1.0773 Rmax=1.2324 33 C C Rav=1.4352 sigma=0.0570 Rmin=1.3824 Rmax=1.5362 30 N H Rav=1.0227 sigma=0.0000 Rmin=1.0227 Rmax=1.0227 1 N C Rav=1.3803 sigma=0.0779 Rmin=1.2544 Rmax=1.4900 15 N N Rav=1.1895 sigma=0.0000 Rmin=1.1895 Rmax=1.1895 1 O C Rav=1.2154 sigma=0.0020 Rmin=1.2131 Rmax=1.2186 6 F C Rav=1.3468 sigma=0.0051 Rmin=1.3415 Rmax=1.3538 3 Mo H Rav=1.9528 sigma=0.0000 Rmin=1.9528 Rmax=1.9528 1 Mo C Rav=2.5397 sigma=0.0411 Rmin=2.4986 Rmax=2.5808 2 Mo N Rav=2.0444 sigma=0.1578 Rmin=1.7942 Rmax=2.2554 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.94 C36-N1-Mo2=100.80 C36-N1-C8=130.21 N3-Mo2-N1= 87.58 N6-Mo2-N1= 72.64 N6-Mo2-N3= 78.35 N11-Mo2-N1=143.55 N11-Mo2-N3= 85.23 N11-Mo2-N6= 70.91 N35-Mo2-N1= 60.51 N35-Mo2-N3= 96.21 N35-Mo2-N6=133.07 N35-Mo2-N11=155.84 C36-Mo2-N1= 29.67 C36-Mo2-N3= 90.32 C36-Mo2-N6=102.12 C36-Mo2-N11=172.36 C36-Mo2-N35= 30.94 C50-Mo2-N1=174.56 C50-Mo2-N3= 92.26 C50-Mo2-N6=102.00 C50-Mo2-N11= 31.10 C50-Mo2-N35=124.88 C50-Mo2-C36=155.76 H78-Mo2-N1=156.47 H78-Mo2-N3= 92.23 H78-Mo2-N6=130.32 H78-Mo2-N11= 59.67 H78-Mo2-N35= 96.17 H78-Mo2-C36=126.85 H78-Mo2-C50= 28.97 N87-Mo2-N1= 90.74 N87-Mo2-N3=173.08 N87-Mo2-N6= 94.75 N87-Mo2-N11= 92.18 N87-Mo2-N35= 88.79 N87-Mo2-C36= 91.54 N87-Mo2-C50= 88.78 N87-Mo2-H78= 91.99 C4-N3-Mo2=117.50 C64-N3-Mo2=125.55 C64-N3-C4=116.77 C5-C4-N3=108.56 H20-C4-N3=111.45 H20-C4-C5=109.26 H21-C4-N3=108.33 H21-C4-C5=111.71 H21-C4-H20=107.56 N6-C5-C4=112.00 H22-C5-C4=107.84 H22-C5-N6=108.82 H23-C5-C4=109.94 H23-C5-N6=110.16 H23-C5-H22=107.96 C5-N6-Mo2=109.67 C7-N6-Mo2=109.56 C7-N6-C5=108.51 C9-N6-Mo2=109.07 C9-N6-C5=110.28 C9-N6-C7=109.75 C8-C7-N6=108.99 H14-C7-N6=108.68 H14-C7-C8=108.68 H15-C7-N6=110.48 H15-C7-C8=111.53 H15-C7-H14=108.43 C7-C8-N1=103.48 H12-C8-N1=111.80 H12-C8-C7=110.78 H13-C8-N1=110.14 H13-C8-C7=112.60 H13-C8-H12=108.06 C10-C9-N6=109.02 H18-C9-N6=110.54 H18-C9-C10=111.38 H19-C9-N6=108.52 H19-C9-C10=109.17 H19-C9-H18=108.15 N11-C10-C9=103.37 H16-C10-C9=112.16 H16-C10-N11=110.51 H17-C10-C9=111.90 H17-C10-N11=110.64 H17-C10-H16=108.23 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=277.15 N3-Mo2-N1-C36= 94.91 N6-Mo2-N1-C8=355.70 N6-Mo2-N1-C36=173.46 N11-Mo2-N1-C8=355.77 N11-Mo2-N1-C36=173.52 N35-Mo2-N1-C8=178.63 N35-Mo2-N1-C36=356.39 C36-Mo2-N1-C8=182.24 C50-Mo2-N1-C8= 5.56 C50-Mo2-N1-C36=183.32 H78-Mo2-N1-C8=187.14 H78-Mo2-N1-C36= 4.89 N87-Mo2-N1-C8= 90.44 N87-Mo2-N1-C36=268.20 C4-N3-Mo2-N1= 97.02 C4-N3-Mo2-N6= 24.26 C4-N3-Mo2-N11=312.79 C4-N3-Mo2-N35=157.02 C4-N3-Mo2-C36=126.57 C4-N3-Mo2-C50=282.46 C4-N3-Mo2-H78=253.47 C4-N3-Mo2-N87= 20.96 C64-N3-Mo2-N1=272.05 C64-N3-Mo2-N6=199.28 C64-N3-Mo2-N11=127.81 C64-N3-Mo2-N35=332.04 C64-N3-Mo2-C36=301.60 C64-N3-Mo2-C50= 97.49 C64-N3-Mo2-H78= 68.50 C64-N3-Mo2-N87=195.99 C5-C4-N3-Mo2=318.70 C5-C4-N3-C64=143.23 H20-C4-N3-Mo2=198.32 H20-C4-N3-C64= 22.85 H21-C4-N3-Mo2= 80.18 H21-C4-N3-C64=264.72 N6-C5-C4-N3= 37.35 N6-C5-C4-H20=159.08 N6-C5-C4-H21=277.97 H22-C5-C4-N3=277.64 H22-C5-C4-H20= 39.37 H22-C5-C4-H21=158.26 H23-C5-C4-N3=160.17 H23-C5-C4-H20=281.90 H23-C5-C4-H21= 40.79 C5-N6-Mo2-N1=267.30 C5-N6-Mo2-N3=358.40 C5-N6-Mo2-N11= 87.34 C5-N6-Mo2-N35=270.79 C5-N6-Mo2-C36=270.61 C5-N6-Mo2-C50= 88.25 C5-N6-Mo2-H78= 81.34 C5-N6-Mo2-N87=178.01 C7-N6-Mo2-N1= 26.29 C7-N6-Mo2-N3=117.39 C7-N6-Mo2-N11=206.33 C7-N6-Mo2-N35= 29.78 C7-N6-Mo2-C36= 29.60 C7-N6-Mo2-C50=207.24 C7-N6-Mo2-H78=200.33 C7-N6-Mo2-N87=297.00 C9-N6-Mo2-N1=146.44 C9-N6-Mo2-N3=237.54 C9-N6-Mo2-N11=326.48 C9-N6-Mo2-N35=149.93 C9-N6-Mo2-C36=149.75 C9-N6-Mo2-C50=327.39 C9-N6-Mo2-H78=320.48 C9-N6-Mo2-N87= 57.15 Mo2-N6-C5-C4=341.03 Mo2-N6-C5-H22=100.16 Mo2-N6-C5-H23=218.34 C7-N6-C5-C4=221.39 C7-N6-C5-H22=340.53 C7-N6-C5-H23= 98.70 C9-N6-C5-C4=101.15 C9-N6-C5-H22=220.29 C9-N6-C5-H23=338.46 C8-C7-N6-Mo2=316.26 C8-C7-N6-C5= 75.96 C8-C7-N6-C9=196.53 H14-C7-N6-Mo2= 74.54 H14-C7-N6-C5=194.25 H14-C7-N6-C9=314.81 H15-C7-N6-Mo2=193.39 H15-C7-N6-C5=313.10 H15-C7-N6-C9= 73.66 C7-C8-N1-Mo2=342.49 C7-C8-N1-C36=165.37 H12-C8-N1-Mo2=223.23 H12-C8-N1-C36= 46.11 H13-C8-N1-Mo2=103.07 H13-C8-N1-C36=285.96 N1-C8-C7-N6= 38.26 N1-C8-C7-H14=279.98 N1-C8-C7-H15=160.50 H12-C8-C7-N6=158.22 H12-C8-C7-H14= 39.93 H12-C8-C7-H15=280.46 H13-C8-C7-N6=279.36 H13-C8-C7-H14=161.08 H13-C8-C7-H15= 41.60 C10-C9-N6-Mo2= 45.46 C10-C9-N6-C5=284.97 C10-C9-N6-C7=165.48 H18-C9-N6-Mo2=168.20 H18-C9-N6-C5= 47.71 H18-C9-N6-C7=288.23 H19-C9-N6-Mo2=286.65 H19-C9-N6-C5=166.17 H19-C9-N6-C7= 46.68 N11-C10-C9-N6=329.20 N11-C10-C9-H18=206.96 N11-C10-C9-H19= 87.60 H16-C10-C9-N6= 88.26 H16-C10-C9-H18=326.02 H16-C10-C9-H19=206.65 H17-C10-C9-N6=210.12 H17-C10-C9-H18= 87.87 H17-C10-C9-H19=328.51 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 145 : : # electrons 285 : : 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 -163.2844340 -0.163284E+03 0.139E-04 1.82 0.0 T 2 -163.2844340 0.114244E-08 0.304E-04 1.82 34.9 T 3 -163.2844340 -0.158582E-08 0.575E-05 1.82 184.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8660404 -23.5662 ... ... ... ... 137 2.0000 -0.4395060 -11.9596 138 2.0000 -0.4388312 -11.9412 139 2.0000 -0.4322546 -11.7622 140 2.0000 -0.4313708 -11.7382 141 1.9999 -0.4222592 -11.4903 142 1.9996 -0.4207189 -11.4483 143 1.0005 -0.4060320 -11.0487 (HOMO) 144 -0.3391440 -9.2286 (LUMO) 145 -0.3378613 -9.1937 146 -0.3284476 -8.9375 147 -0.3212194 -8.7408 148 -0.3182766 -8.6607 ... ... ... 259 1.5572405 42.3747 ------------------------------------------------------------- HL-Gap 0.0668880 Eh 1.8201 eV Fermi-level -0.3929388 Eh -10.6924 eV SCC (total) 0 d, 0 h, 0 min, 0.092 sec SCC setup ... 0 min, 0.002 sec ( 2.280%) Dispersion ... 0 min, 0.002 sec ( 2.342%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.011 sec ( 11.800%) iterations ... 0 min, 0.036 sec ( 39.133%) molecular gradient ... 0 min, 0.039 sec ( 42.733%) printout ... 0 min, 0.001 sec ( 1.459%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.263282820513 Eh :: :: total w/o Gsasa/hb -161.223171057049 Eh :: :: gradient norm 0.000718076201 Eh/a0 :: :: HOMO-LUMO gap 1.820116116368 eV :: ::.................................................:: :: SCC energy -163.284434048696 Eh :: :: -> isotropic ES 0.389485716816 Eh :: :: -> anisotropic ES -0.028775202508 Eh :: :: -> anisotropic XC 0.056792636433 Eh :: :: -> dispersion -0.139255535536 Eh :: :: -> Gsolv -0.129110044732 Eh :: :: -> Gelec -0.088998281268 Eh :: :: -> Gsasa -0.044635643335 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.015449941920 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00072 estimated CPU time 48.11 min estimated wall time 4.03 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.39 11.88 15.21 18.29 22.95 25.81 eigval : 27.76 32.48 34.26 36.23 45.37 51.29 eigval : 53.04 59.79 62.52 74.02 78.94 89.84 eigval : 92.63 95.50 96.68 101.01 105.93 114.07 eigval : 116.18 125.26 131.70 135.62 140.40 150.66 eigval : 160.31 170.16 178.03 183.10 187.80 190.46 eigval : 192.59 197.70 207.70 218.55 223.37 229.59 eigval : 234.06 236.64 243.53 255.29 264.75 277.18 eigval : 285.91 286.68 290.59 296.89 300.89 313.54 eigval : 317.83 320.63 325.09 331.95 335.90 336.39 eigval : 354.15 362.54 368.35 386.85 396.17 402.38 eigval : 411.15 421.90 432.67 439.55 444.98 446.28 eigval : 453.59 454.79 463.85 470.10 473.73 477.32 eigval : 481.20 485.99 503.13 513.37 534.92 553.91 eigval : 555.01 558.44 562.29 563.83 575.25 581.05 eigval : 585.77 590.69 592.22 598.27 621.57 626.98 eigval : 635.96 644.77 666.97 667.72 670.11 680.95 eigval : 693.35 704.27 725.73 727.45 735.31 738.04 eigval : 775.45 794.21 796.95 821.23 831.99 834.06 eigval : 839.17 840.72 858.73 860.76 872.00 876.79 eigval : 878.16 899.23 903.91 904.46 904.58 906.21 eigval : 916.73 917.48 921.28 928.90 942.16 958.28 eigval : 976.39 977.30 981.82 983.51 992.42 993.63 eigval : 997.74 1003.02 1029.32 1040.68 1044.66 1055.48 eigval : 1066.47 1071.20 1079.94 1092.07 1094.73 1096.95 eigval : 1103.68 1106.21 1116.28 1117.16 1122.46 1134.17 eigval : 1134.38 1142.90 1148.23 1161.40 1168.47 1171.21 eigval : 1172.92 1182.43 1190.00 1191.40 1198.55 1205.47 eigval : 1209.87 1216.95 1220.45 1223.30 1224.26 1249.65 eigval : 1254.76 1262.66 1273.27 1273.42 1278.60 1291.49 eigval : 1293.66 1326.57 1327.95 1328.83 1333.14 1340.40 eigval : 1344.39 1351.96 1354.74 1357.83 1394.41 1396.73 eigval : 1397.59 1401.65 1410.08 1416.57 1425.82 1433.95 eigval : 1438.11 1439.03 1440.51 1442.47 1447.45 1447.50 eigval : 1447.95 1454.33 1455.59 1459.29 1459.57 1462.46 eigval : 1468.12 1560.48 1563.19 1565.87 1566.44 1571.77 eigval : 1572.95 1577.92 1628.17 1663.24 1667.61 1675.42 eigval : 1688.18 1701.05 1703.74 1737.75 1785.84 1828.87 eigval : 2857.82 2870.02 2890.06 2916.26 2927.62 2928.55 eigval : 2933.00 2936.58 2953.32 2956.38 2957.74 2964.85 eigval : 2971.22 2985.97 3014.95 3021.97 3024.55 3038.18 eigval : 3042.90 3042.95 3056.34 3057.20 3058.65 3070.90 eigval : 3089.78 3092.64 3107.36 3110.27 3115.12 3121.72 eigval : 3122.54 3124.11 3176.04 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8660402 -23.5662 ... ... ... ... 131 2.0000 -0.4594924 -12.5034 132 2.0000 -0.4529102 -12.3243 133 2.0000 -0.4520048 -12.2997 134 2.0000 -0.4511513 -12.2765 135 2.0000 -0.4500846 -12.2474 136 2.0000 -0.4470455 -12.1647 137 2.0000 -0.4395060 -11.9596 138 2.0000 -0.4388310 -11.9412 139 2.0000 -0.4322547 -11.7622 140 2.0000 -0.4313708 -11.7382 141 1.9999 -0.4222591 -11.4903 142 1.9996 -0.4207188 -11.4483 143 1.0005 -0.4060321 -11.0487 (HOMO) 144 -0.3391441 -9.2286 (LUMO) 145 -0.3378613 -9.1937 146 -0.3284476 -8.9375 147 -0.3212194 -8.7408 148 -0.3182765 -8.6607 149 -0.3149707 -8.5708 150 -0.3095895 -8.4244 151 -0.3079305 -8.3792 152 -0.3029636 -8.2441 153 -0.2847505 -7.7485 154 -0.2761112 -7.5134 ... ... ... 259 1.5572405 42.3747 ------------------------------------------------------------- HL-Gap 0.0668880 Eh 1.8201 eV Fermi-level -0.3929389 Eh -10.6924 eV # Z covCN q C6AA α(0) 1 7 N 2.766 -0.174 24.770 7.392 2 42 Mo 7.392 0.472 365.776 39.336 3 7 N 2.694 -0.247 26.430 7.635 4 6 C 3.855 -0.000 20.546 6.447 5 6 C 3.792 -0.045 21.383 6.585 6 7 N 3.510 -0.103 23.260 7.163 7 6 C 3.805 -0.034 21.184 6.552 8 6 C 3.767 -0.007 20.748 6.492 9 6 C 3.803 -0.033 21.164 6.549 10 6 C 3.766 -0.010 20.790 6.499 11 7 N 2.691 -0.191 25.150 7.448 12 1 H 0.924 0.120 1.611 1.985 13 1 H 0.923 0.113 1.669 2.020 14 1 H 0.924 0.111 1.687 2.031 15 1 H 0.924 0.137 1.483 1.904 16 1 H 0.924 0.119 1.622 1.992 17 1 H 0.924 0.121 1.608 1.983 18 1 H 0.924 0.137 1.482 1.904 19 1 H 0.924 0.108 1.718 2.050 20 1 H 0.924 0.090 1.880 2.145 21 1 H 0.923 0.087 1.912 2.162 22 1 H 0.924 0.119 1.621 1.991 23 1 H 0.924 0.131 1.529 1.933 24 6 C 3.754 -0.151 23.484 6.910 25 6 C 2.820 0.245 22.894 7.840 26 8 O 0.858 -0.409 21.854 6.268 27 6 C 2.968 -0.009 28.237 8.716 28 6 C 2.922 -0.017 28.426 8.743 29 6 C 2.916 -0.045 29.108 8.847 30 6 C 2.787 0.182 24.086 8.039 31 9 F 0.787 -0.213 11.366 3.982 32 6 C 2.967 -0.030 28.751 8.795 33 6 C 2.783 0.308 21.778 7.644 34 8 O 0.858 -0.410 21.877 6.271 35 7 N 2.709 -0.206 25.480 7.497 36 6 C 3.350 0.153 22.231 7.429 37 6 C 2.937 -0.020 28.499 8.755 38 6 C 3.754 -0.150 23.458 6.906 39 6 C 2.818 0.242 22.947 7.849 40 8 O 0.858 -0.392 21.531 6.221 41 6 C 2.966 -0.010 28.265 8.720 42 6 C 2.923 -0.018 28.454 8.748 43 6 C 2.915 -0.042 29.052 8.839 44 6 C 2.784 0.184 24.061 8.035 45 9 F 0.787 -0.210 11.336 3.977 46 6 C 2.971 -0.028 28.689 8.786 47 6 C 2.778 0.312 21.706 7.631 48 8 O 0.858 -0.431 22.306 6.332 49 7 N 1.835 -0.218 26.601 7.643 50 6 C 3.391 0.208 20.496 7.021 51 6 C 2.936 -0.010 28.266 8.719 52 6 C 3.754 -0.150 23.452 6.905 53 6 C 2.818 0.243 22.940 7.848 54 8 O 0.857 -0.389 21.463 6.211 55 6 C 2.966 -0.010 28.269 8.721 56 6 C 2.924 -0.022 28.557 8.764 57 6 C 2.914 -0.047 29.170 8.856 58 6 C 2.787 0.168 24.369 8.086 59 9 F 0.787 -0.217 11.414 3.991 60 6 C 2.969 -0.037 28.910 8.819 61 6 C 2.771 0.301 21.894 7.663 62 8 O 0.858 -0.441 22.510 6.361 63 7 N 1.859 -0.252 27.416 7.761 64 6 C 2.882 0.171 24.315 8.084 65 6 C 2.935 -0.006 28.178 8.706 66 1 H 0.925 0.102 1.770 2.081 67 1 H 0.925 0.081 1.971 2.195 68 1 H 0.925 0.096 1.819 2.109 69 1 H 0.926 0.103 1.753 2.071 70 1 H 0.926 0.095 1.828 2.114 71 1 H 0.924 0.099 1.792 2.094 72 1 H 0.925 0.095 1.831 2.116 73 1 H 0.925 0.088 1.899 2.155 74 1 H 0.925 0.094 1.840 2.121 75 1 H 0.925 0.077 2.015 2.220 76 1 H 0.926 0.096 1.824 2.112 77 1 H 0.926 0.093 1.852 2.128 78 1 H 1.584 0.073 2.036 2.228 79 1 H 0.926 0.082 1.954 2.186 80 1 H 0.925 0.079 1.994 2.208 81 1 H 0.925 0.089 1.891 2.150 82 1 H 0.925 0.094 1.838 2.120 83 1 H 0.926 0.098 1.807 2.102 84 1 H 0.926 0.092 1.861 2.133 85 1 H 0.923 0.028 2.611 2.527 86 1 H 0.926 0.083 1.944 2.180 87 7 N 1.837 -0.131 24.621 7.353 88 7 N 1.892 -0.057 23.082 7.123 89 1 H 0.859 0.202 1.094 1.639 Mol. C6AA /au·bohr⁶ : 106405.745460 Mol. C8AA /au·bohr⁸ : 2893613.659976 Mol. α(0) /au : 511.603018 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 3.497 -- 36 C 1.465 8 C 0.979 2 Mo 0.765 35 N 0.134 2 42 Mo 6.861 -- 87 N 1.442 11 N 0.799 1 N 0.765 3 N 0.705 6 N 0.581 35 N 0.551 88 N 0.439 78 H 0.293 50 C 0.163 49 N 0.129 63 N 0.105 3 7 N 3.327 -- 64 C 1.338 4 C 0.994 2 Mo 0.705 63 N 0.113 4 6 C 3.964 -- 3 N 0.994 5 C 0.987 20 H 0.956 21 H 0.927 5 6 C 3.932 -- 4 C 0.987 23 H 0.952 22 H 0.951 6 N 0.946 6 7 N 3.578 -- 9 C 0.957 7 C 0.956 5 C 0.946 2 Mo 0.581 7 6 C 3.939 -- 8 C 0.991 6 N 0.956 15 H 0.951 14 H 0.946 8 6 C 3.948 -- 7 C 0.991 1 N 0.979 12 H 0.943 13 H 0.932 9 6 C 3.940 -- 10 C 0.990 6 N 0.957 18 H 0.949 19 H 0.946 10 6 C 3.943 -- 9 C 0.990 11 N 0.956 17 H 0.942 16 H 0.939 11 7 N 3.442 -- 50 C 1.375 10 C 0.956 2 Mo 0.799 49 N 0.151 12 1 H 0.984 -- 8 C 0.943 13 1 H 0.982 -- 8 C 0.932 14 1 H 0.987 -- 7 C 0.946 15 1 H 0.980 -- 7 C 0.951 16 1 H 0.979 -- 10 C 0.939 17 1 H 0.982 -- 10 C 0.942 18 1 H 0.980 -- 9 C 0.949 19 1 H 0.988 -- 9 C 0.946 20 1 H 0.989 -- 4 C 0.956 21 1 H 0.982 -- 4 C 0.927 22 1 H 0.985 -- 5 C 0.951 23 1 H 0.982 -- 5 C 0.952 24 6 C 3.987 -- 25 C 1.028 67 H 0.978 68 H 0.958 66 H 0.936 25 6 C 3.911 -- 26 O 1.779 24 C 1.028 27 C 1.016 26 8 O 2.034 -- 25 C 1.779 27 6 C 3.986 -- 37 C 1.397 28 C 1.372 25 C 1.016 28 6 C 3.976 -- 29 C 1.456 27 C 1.372 69 H 0.958 29 6 C 3.982 -- 28 C 1.456 30 C 1.389 70 H 0.960 30 6 C 3.879 -- 29 C 1.389 32 C 1.338 31 F 0.975 31 9 F 1.113 -- 30 C 0.975 32 6 C 3.985 -- 37 C 1.397 30 C 1.338 33 C 0.997 33 6 C 3.939 -- 34 O 1.716 35 N 1.111 32 C 0.997 34 8 O 2.030 -- 33 C 1.716 35 N 0.111 35 7 N 3.421 -- 36 C 1.351 33 C 1.111 2 Mo 0.551 1 N 0.134 34 O 0.111 36 6 C 3.926 -- 1 N 1.465 35 N 1.351 71 H 0.914 37 6 C 3.985 -- 27 C 1.397 32 C 1.397 72 H 0.917 38 6 C 3.989 -- 39 C 1.020 75 H 0.981 73 H 0.957 74 H 0.946 39 6 C 3.915 -- 40 O 1.810 38 C 1.020 41 C 1.009 40 8 O 2.044 -- 39 C 1.810 41 6 C 3.986 -- 51 C 1.403 42 C 1.377 39 C 1.009 42 6 C 3.979 -- 43 C 1.449 41 C 1.377 76 H 0.959 43 6 C 3.984 -- 42 C 1.449 44 C 1.400 77 H 0.961 44 6 C 3.888 -- 43 C 1.400 46 C 1.335 45 F 0.972 45 9 F 1.112 -- 44 C 0.972 46 6 C 3.983 -- 51 C 1.392 44 C 1.335 47 C 1.011 47 6 C 3.931 -- 48 O 1.709 49 N 1.105 46 C 1.011 48 8 O 2.016 -- 47 C 1.709 49 7 N 3.241 -- 50 C 1.649 47 C 1.105 11 N 0.151 2 Mo 0.129 50 6 C 3.963 -- 49 N 1.649 11 N 1.375 78 H 0.616 2 Mo 0.163 51 6 C 3.978 -- 41 C 1.403 46 C 1.392 79 H 0.959 52 6 C 3.988 -- 53 C 1.016 80 H 0.980 81 H 0.958 82 H 0.947 53 6 C 3.913 -- 54 O 1.815 52 C 1.016 55 C 1.007 54 8 O 2.048 -- 53 C 1.815 55 6 C 3.984 -- 65 C 1.400 56 C 1.381 53 C 1.007 56 6 C 3.981 -- 57 C 1.448 55 C 1.381 83 H 0.959 57 6 C 3.983 -- 56 C 1.448 58 C 1.400 84 H 0.960 65 C 0.101 58 6 C 3.878 -- 57 C 1.400 60 C 1.348 59 F 0.949 59 9 F 1.116 -- 58 C 0.949 60 6 C 3.980 -- 65 C 1.397 58 C 1.348 61 C 0.987 61 6 C 3.940 -- 62 O 1.687 63 N 1.184 60 C 0.987 62 8 O 2.001 -- 61 C 1.687 63 N 0.143 63 7 N 3.205 -- 64 C 1.554 61 C 1.184 62 O 0.143 3 N 0.113 2 Mo 0.105 64 6 C 3.953 -- 63 N 1.554 3 N 1.338 85 H 0.927 65 6 C 3.978 -- 55 C 1.400 60 C 1.397 86 H 0.959 57 C 0.101 66 1 H 0.989 -- 24 C 0.936 67 1 H 0.993 -- 24 C 0.978 68 1 H 0.991 -- 24 C 0.958 69 1 H 0.989 -- 28 C 0.958 70 1 H 0.990 -- 29 C 0.960 71 1 H 0.987 -- 36 C 0.914 72 1 H 0.990 -- 37 C 0.917 73 1 H 0.992 -- 38 C 0.957 74 1 H 0.991 -- 38 C 0.946 75 1 H 0.994 -- 38 C 0.981 76 1 H 0.990 -- 42 C 0.959 77 1 H 0.990 -- 43 C 0.961 78 1 H 0.994 -- 50 C 0.616 2 Mo 0.293 79 1 H 0.993 -- 51 C 0.959 80 1 H 0.993 -- 52 C 0.980 81 1 H 0.992 -- 52 C 0.958 82 1 H 0.991 -- 52 C 0.947 83 1 H 0.990 -- 56 C 0.959 84 1 H 0.990 -- 57 C 0.960 85 1 H 0.996 -- 64 C 0.927 86 1 H 0.993 -- 65 C 0.959 87 7 N 3.384 -- 88 N 1.791 2 Mo 1.442 88 7 N 3.144 -- 87 N 1.791 89 H 0.873 2 Mo 0.439 89 1 H 0.954 -- 88 N 0.873 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.670 10.775 8.920 full: -2.194 10.398 9.212 35.748 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -123.560 -124.847 18.637 39.167 104.604 104.924 q+dip: -117.219 -124.414 8.774 22.230 97.271 108.445 full: -118.663 -128.162 7.229 17.069 103.682 111.433 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 841.6682343 center of mass at/Å : -5.6620949 2.7643908 3.4450188 moments of inertia/u·Å² : 0.8937315E+04 0.1049769E+05 0.1628178E+05 rotational constants/cm⁻¹ : 0.1886208E-02 0.1605843E-02 0.1035368E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9987113 2 42 Mo 3 7 N 2.0033755 (max) 3 7 N 4 6 C 1.4480752 4 6 C 5 6 C 1.5299429 5 6 C 6 7 N 1.4900093 6 7 N 7 6 C 1.4861924 1 7 N 8 6 C 1.4385553 7 6 C 8 6 C 1.5362485 6 7 N 9 6 C 1.4850116 9 6 C 10 6 C 1.5354387 2 42 Mo 11 7 N 1.9837849 10 6 C 11 7 N 1.4453679 8 6 C 12 1 H 1.0960476 8 6 C 13 1 H 1.0989604 7 6 C 14 1 H 1.0944812 7 6 C 15 1 H 1.0943906 10 6 C 16 1 H 1.0965827 10 6 C 17 1 H 1.0970852 9 6 C 18 1 H 1.0945064 9 6 C 19 1 H 1.0941438 4 6 C 20 1 H 1.0966379 4 6 C 21 1 H 1.1007700 5 6 C 22 1 H 1.0921920 5 6 C 23 1 H 1.0929879 25 6 C 26 8 O 1.2186049 27 6 C 28 6 C 1.3948947 28 6 C 29 6 C 1.3823863 29 6 C 30 6 C 1.3858563 30 6 C 32 6 C 1.3960761 33 6 C 34 8 O 1.2140328 33 6 C 35 7 N 1.3848793 1 7 N 36 6 C 1.3004274 35 7 N 36 6 C 1.3271205 27 6 C 37 6 C 1.3907211 32 6 C 37 6 C 1.3882065 39 6 C 40 8 O 1.2141204 41 6 C 42 6 C 1.3955010 42 6 C 43 6 C 1.3830707 43 6 C 44 6 C 1.3841865 44 6 C 46 6 C 1.3960773 47 6 C 48 8 O 1.2147546 11 7 N 50 6 C 1.3000741 49 7 N 50 6 C 1.2544221 41 6 C 51 6 C 1.3907477 46 6 C 51 6 C 1.3911548 53 6 C 54 8 O 1.2130617 55 6 C 56 6 C 1.3956979 56 6 C 57 6 C 1.3831068 57 6 C 58 6 C 1.3823741 58 6 C 60 6 C 1.3937873 61 6 C 62 8 O 1.2176792 61 6 C 63 7 N 1.3590781 3 7 N 64 6 C 1.3264322 63 7 N 64 6 C 1.2814654 55 6 C 65 6 C 1.3914182 60 6 C 65 6 C 1.3898599 24 6 C 66 1 H 1.0890972 24 6 C 67 1 H 1.0867553 24 6 C 68 1 H 1.0865412 28 6 C 69 1 H 1.0774615 29 6 C 70 1 H 1.0780059 36 6 C 71 1 H 1.0934708 37 6 C 72 1 H 1.0819938 38 6 C 73 1 H 1.0870419 38 6 C 74 1 H 1.0883054 38 6 C 75 1 H 1.0871087 42 6 C 76 1 H 1.0773836 43 6 C 77 1 H 1.0787958 51 6 C 79 1 H 1.0807585 52 6 C 80 1 H 1.0870220 52 6 C 81 1 H 1.0865291 52 6 C 82 1 H 1.0881774 56 6 C 83 1 H 1.0773427 (min) 57 6 C 84 1 H 1.0786263 64 6 C 85 1 H 1.0984692 65 6 C 86 1 H 1.0807089 2 42 Mo 87 7 N 1.7941802 87 7 N 88 7 N 1.1894982 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 32 1.0886994 1.1007700 1.0773427 6 C 6 C 21 1.4103216 1.5362485 1.3823741 6 C 7 N 14 1.3805079 1.4900093 1.2544221 7 N 7 N 1 1.1894982 1.1894982 1.1894982 6 C 8 O 6 1.2153756 1.2186049 1.2130617 7 N 42 Mo 4 1.9450130 2.0033755 1.7941802 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.39 11.88 15.21 18.29 22.95 25.81 eigval : 27.76 32.48 34.26 36.23 45.37 51.29 eigval : 53.04 59.79 62.52 74.02 78.94 89.84 eigval : 92.63 95.50 96.68 101.01 105.93 114.07 eigval : 116.18 125.26 131.70 135.62 140.40 150.66 eigval : 160.31 170.16 178.03 183.10 187.80 190.46 eigval : 192.59 197.70 207.70 218.55 223.37 229.59 eigval : 234.06 236.64 243.53 255.29 264.75 277.18 eigval : 285.91 286.68 290.59 296.89 300.89 313.54 eigval : 317.83 320.63 325.09 331.95 335.90 336.39 eigval : 354.15 362.54 368.35 386.85 396.17 402.38 eigval : 411.15 421.90 432.67 439.55 444.98 446.28 eigval : 453.59 454.79 463.85 470.10 473.73 477.32 eigval : 481.20 485.99 503.13 513.37 534.92 553.91 eigval : 555.01 558.44 562.29 563.83 575.25 581.05 eigval : 585.77 590.69 592.22 598.27 621.57 626.98 eigval : 635.96 644.77 666.97 667.72 670.11 680.95 eigval : 693.35 704.27 725.73 727.45 735.31 738.04 eigval : 775.45 794.21 796.95 821.23 831.99 834.06 eigval : 839.17 840.72 858.73 860.76 872.00 876.79 eigval : 878.16 899.23 903.91 904.46 904.58 906.21 eigval : 916.73 917.48 921.28 928.90 942.16 958.28 eigval : 976.39 977.30 981.82 983.51 992.42 993.63 eigval : 997.74 1003.02 1029.32 1040.68 1044.66 1055.48 eigval : 1066.47 1071.20 1079.94 1092.07 1094.73 1096.95 eigval : 1103.68 1106.21 1116.28 1117.16 1122.46 1134.17 eigval : 1134.38 1142.90 1148.23 1161.40 1168.47 1171.21 eigval : 1172.92 1182.43 1190.00 1191.40 1198.55 1205.47 eigval : 1209.87 1216.95 1220.45 1223.30 1224.26 1249.65 eigval : 1254.76 1262.66 1273.27 1273.42 1278.60 1291.49 eigval : 1293.66 1326.57 1327.95 1328.83 1333.14 1340.40 eigval : 1344.39 1351.96 1354.74 1357.83 1394.41 1396.73 eigval : 1397.59 1401.65 1410.08 1416.57 1425.82 1433.95 eigval : 1438.11 1439.03 1440.51 1442.47 1447.45 1447.50 eigval : 1447.95 1454.33 1455.59 1459.29 1459.57 1462.46 eigval : 1468.12 1560.48 1563.19 1565.87 1566.44 1571.77 eigval : 1572.95 1577.92 1628.17 1663.24 1667.61 1675.42 eigval : 1688.18 1701.05 1703.74 1737.75 1785.84 1828.87 eigval : 2857.82 2870.02 2890.06 2916.26 2927.62 2928.55 eigval : 2933.00 2936.58 2953.32 2956.38 2957.74 2964.85 eigval : 2971.22 2985.97 3014.95 3021.97 3024.55 3038.18 eigval : 3042.90 3042.95 3056.34 3057.20 3058.65 3070.90 eigval : 3089.78 3092.64 3107.36 3110.27 3115.12 3121.72 eigval : 3122.54 3124.11 3176.04 reduced masses (amu) 1: 23.66 2: 23.12 3: 16.61 4: 22.39 5: 14.22 6: 13.37 7: 12.99 8: 13.23 9: 12.91 10: 13.51 11: 15.76 12: 14.16 13: 12.60 14: 13.34 15: 12.46 16: 13.63 17: 14.84 18: 12.57 19: 13.06 20: 15.74 21: 23.70 22: 15.37 23: 13.29 24: 15.85 25: 18.81 26: 16.95 27: 14.13 28: 14.34 29: 13.62 30: 14.51 31: 15.25 32: 13.39 33: 15.15 34: 14.29 35: 13.32 36: 15.76 37: 18.09 38: 20.13 39: 4.82 40: 18.86 41: 2.41 42: 10.55 43: 3.74 44: 13.30 45: 15.15 46: 23.35 47: 13.35 48: 13.35 49: 13.65 50: 14.04 51: 14.40 52: 12.48 53: 7.43 54: 18.72 55: 12.92 56: 18.15 57: 11.98 58: 13.83 59: 19.01 60: 15.64 61: 13.05 62: 15.13 63: 15.40 64: 16.23 65: 13.55 66: 13.35 67: 14.17 68: 13.07 69: 13.38 70: 14.51 71: 11.46 72: 11.27 73: 11.54 74: 10.96 75: 11.35 76: 13.13 77: 12.24 78: 12.78 79: 11.84 80: 12.26 81: 19.23 82: 11.20 83: 16.99 84: 11.51 85: 11.33 86: 18.11 87: 11.76 88: 13.53 89: 13.94 90: 12.30 91: 12.64 92: 12.68 93: 11.52 94: 10.98 95: 11.34 96: 11.40 97: 10.46 98: 11.98 99: 23.36 100: 21.83 101: 11.30 102: 12.05 103: 11.79 104: 11.39 105: 10.84 106: 10.82 107: 10.86 108: 12.11 109: 12.15 110: 11.88 111: 11.97 112: 11.96 113: 12.03 114: 12.32 115: 11.07 116: 12.42 117: 6.23 118: 11.37 119: 4.26 120: 4.45 121: 4.42 122: 7.22 123: 5.89 124: 5.62 125: 6.17 126: 8.73 127: 8.37 128: 4.17 129: 3.27 130: 5.30 131: 4.61 132: 10.91 133: 4.09 134: 3.78 135: 3.85 136: 7.49 137: 6.05 138: 9.12 139: 6.97 140: 8.06 141: 6.29 142: 6.38 143: 6.69 144: 6.75 145: 6.34 146: 8.04 147: 7.10 148: 6.46 149: 8.58 150: 9.87 151: 10.80 152: 9.87 153: 10.25 154: 6.53 155: 6.56 156: 6.62 157: 6.65 158: 7.60 159: 7.67 160: 9.65 161: 9.37 162: 5.32 163: 8.04 164: 4.77 165: 5.19 166: 5.50 167: 6.99 168: 5.35 169: 5.56 170: 8.88 171: 7.67 172: 5.12 173: 6.65 174: 7.03 175: 8.74 176: 5.21 177: 4.49 178: 4.75 179: 5.22 180: 3.72 181: 11.30 182: 11.27 183: 11.31 184: 4.27 185: 4.34 186: 4.00 187: 3.30 188: 11.89 189: 11.88 190: 11.94 191: 3.58 192: 3.44 193: 3.48 194: 3.22 195: 3.28 196: 3.27 197: 10.88 198: 10.95 199: 10.87 200: 12.00 201: 11.37 202: 11.69 203: 2.08 204: 1.98 205: 1.92 206: 2.51 207: 2.35 208: 2.02 209: 1.68 210: 1.69 211: 2.00 212: 1.98 213: 9.29 214: 9.78 215: 9.83 216: 1.93 217: 2.01 218: 11.89 219: 11.74 220: 11.77 221: 12.35 222: 11.76 223: 11.70 224: 11.80 225: 12.82 226: 13.38 227: 13.18 228: 13.44 229: 13.28 230: 13.31 231: 13.34 232: 2.37 233: 12.50 234: 13.79 235: 1.73 236: 1.79 237: 1.81 238: 1.95 239: 1.80 240: 1.65 241: 1.52 242: 1.65 243: 1.91 244: 1.72 245: 1.83 246: 1.57 247: 1.83 248: 1.68 249: 1.78 250: 1.79 251: 1.77 252: 1.61 253: 1.56 254: 1.60 255: 1.77 256: 1.79 257: 1.83 258: 1.81 259: 1.83 260: 1.83 261: 1.82 262: 1.81 263: 1.80 264: 1.87 265: 1.88 266: 1.89 267: 1.80 IR intensities (km·mol⁻¹) 1: 4.80 2: 1.01 3: 1.88 4: 0.95 5: 0.69 6: 0.56 7: 0.66 8: 1.33 9: 1.93 10: 2.47 11: 4.91 12: 1.30 13: 9.00 14: 4.92 15: 1.64 16: 4.61 17: 1.84 18: 3.08 19: 1.16 20: 9.73 21: 2.82 22: 1.04 23: 4.81 24: 4.14 25: 7.52 26: 5.68 27: 6.01 28: 2.15 29: 5.31 30: 1.53 31: 6.39 32: 3.65 33: 4.00 34: 1.60 35: 4.48 36: 1.14 37: 2.12 38: 23.74 39: 9.41 40: 3.05 41: 3.24 42: 0.95 43: 2.94 44: 1.59 45: 11.83 46: 8.02 47: 0.17 48: 11.09 49: 14.15 50: 1.76 51: 6.39 52: 26.52 53: 13.08 54: 12.17 55: 9.03 56: 10.64 57: 2.63 58: 13.25 59: 5.76 60: 3.86 61: 6.78 62: 0.54 63: 1.92 64: 0.65 65: 8.95 66: 4.55 67: 0.75 68: 10.30 69: 1.94 70: 16.56 71: 7.13 72: 3.07 73: 3.14 74: 9.42 75: 14.59 76: 6.47 77: 38.21 78: 12.59 79: 8.26 80: 14.55 81: 29.05 82: 2.36 83: 46.46 84: 3.47 85: 28.39 86: 11.03 87: 10.59 88: 2.04 89: 37.33 90: 53.47 91: 41.64 92: 59.59 93: 13.05 94: 17.94 95: 5.27 96: 3.95 97: 15.20 98: 6.09 99: 6.69 100: 16.40 101: 19.23 102: 66.26 103: 17.27 104: 11.65 105: 3.88 106: 14.32 107: 0.78 108: 53.57 109: 16.60 110:229.43 111: 45.76 112: 25.81 113: 10.90 114: 10.78 115:247.90 116: 29.50 117: 90.31 118: 16.43 119: 27.63 120: 50.63 121: 19.27 122: 12.97 123: 19.90 124: 5.09 125: 21.51 126: 10.48 127: 50.10 128: 42.44 129: 0.77 130: 20.56 131: 17.14 132: 9.35 133: 1.64 134: 5.48 135: 1.46 136:283.72 137:529.80 138: 42.15 139: 6.14 140: 21.07 141: 24.88 142: 24.81 143: 34.68 144: 24.69 145: 18.26 146: 15.15 147: 2.47 148: 10.92 149: 8.30 150: 35.26 151:151.17 152: 3.92 153: 3.71 154: 2.89 155: 24.67 156: 12.12 157: 20.42 158: 77.55 159:923.03 160:131.18 161:140.08 162: 47.08 163:175.40 164:138.45 165: 5.13 166: 89.84 167:423.36 168:112.62 169:108.64 170:267.57 171:799.64 172: 40.07 173:107.25 174:107.48 175: 57.01 176: 10.55 177: 33.87 178: 23.08 179: 70.03 180: 13.87 181:203.96 182:109.08 183:471.78 184: 20.87 185: 43.18 186: 4.68 187: 22.59 188: 0.31 189: 14.09 190: 1.55 191: 6.77 192: 28.13 193: 0.75 194: 91.39 195: 78.06 196: 96.56 197: 37.48 198: 60.64 199: 88.83 200:539.86 201:155.72 202:182.31 203: 14.87 204: 37.29 205: 17.11 206: 18.97 207: 22.21 208: 22.47 209: 5.08 210: 29.89 211: 35.67 212: 26.19 213: 2.29 214: 20.91 215: 2.50 216: 47.09 217:134.62 218: 73.49 219: 55.79 220: 68.06 221: 69.58 222:178.58 223:394.74 224:148.09 225:461.82 226:318.40 227:641.53 228:****** 229:356.07 230:484.49 231:824.03 232:166.62 233:****** 234:****** 235: 75.49 236: 6.21 237: 0.34 238: 0.56 239: 1.35 240: 5.83 241: 2.49 242: 0.90 243: 0.97 244: 1.73 245: 2.09 246: 16.50 247: 1.28 248: 4.89 249: 14.16 250: 1.42 251: 3.11 252: 3.69 253: 0.43 254: 0.32 255: 15.64 256: 34.24 257: 7.29 258: 12.38 259: 1.40 260: 0.57 261: 0.26 262: 1.63 263: 0.43 264: 4.38 265: 0.81 266: 8.94 267:242.08 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 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 261 : : # 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 8.39 -2.49219 ( 0.08%) -1.58514 ( 99.92%) -1.58586 2 11.88 -2.28651 ( 0.32%) -1.48230 ( 99.68%) -1.48485 3 15.21 -2.14018 ( 0.85%) -1.40911 ( 99.15%) -1.41532 4 18.29 -2.03081 ( 1.76%) -1.35441 ( 98.24%) -1.36631 5 22.95 -1.89645 ( 4.25%) -1.28717 ( 95.75%) -1.31308 6 25.81 -1.82714 ( 6.63%) -1.25248 ( 93.37%) -1.29055 7 27.76 -1.78390 ( 8.68%) -1.23083 ( 91.32%) -1.27883 8 32.48 -1.69112 ( 15.11%) -1.18436 ( 84.89%) -1.26094 9 34.26 -1.65949 ( 18.07%) -1.16851 ( 81.93%) -1.25721 10 36.23 -1.62645 ( 21.61%) -1.15195 ( 78.39%) -1.25451 11 45.37 -1.49368 ( 40.39%) -1.08536 ( 59.61%) -1.25029 12 51.29 -1.42123 ( 52.55%) -1.04897 ( 47.45%) -1.24461 13 53.04 -1.40154 ( 55.87%) -1.03907 ( 44.13%) -1.24158 14 59.79 -1.33094 ( 67.16%) -1.00356 ( 32.84%) -1.22343 15 62.52 -1.30471 ( 70.97%) -0.99035 ( 29.03%) -1.21345 16 74.02 -1.20554 ( 82.77%) -0.94031 ( 17.23%) -1.15984 17 78.94 -1.16790 ( 86.13%) -0.92128 ( 13.87%) -1.13370 18 89.84 -1.09226 ( 91.25%) -0.88293 ( 8.75%) -1.07394 19 92.63 -1.07445 ( 92.18%) -0.87388 ( 7.82%) -1.05876 20 95.50 -1.05669 ( 93.01%) -0.86485 ( 6.99%) -1.04328 21 96.68 -1.04956 ( 93.32%) -0.86122 ( 6.68%) -1.03699 22 101.01 -1.02407 ( 94.34%) -0.84823 ( 5.66%) -1.01411 23 105.93 -0.99648 ( 95.27%) -0.83415 ( 4.73%) -0.98880 24 114.07 -0.95362 ( 96.44%) -0.81221 ( 3.56%) -0.94858 25 116.18 -0.94305 ( 96.68%) -0.80679 ( 3.32%) -0.93853 26 125.26 -0.89968 ( 97.52%) -0.78448 ( 2.48%) -0.89682 27 131.70 -0.87093 ( 97.96%) -0.76964 ( 2.04%) -0.86887 28 135.62 -0.85412 ( 98.19%) -0.76094 ( 1.81%) -0.85243 29 140.40 -0.83433 ( 98.42%) -0.75068 ( 1.58%) -0.83301 30 150.66 -0.79422 ( 98.80%) -0.72979 ( 1.20%) -0.79345 31 160.31 -0.75912 ( 99.06%) -0.71140 ( 0.94%) -0.75868 32 170.16 -0.72560 ( 99.26%) -0.69373 ( 0.74%) -0.72537 33 178.03 -0.70036 ( 99.38%) -0.68035 ( 0.62%) -0.70023 34 183.10 -0.68471 ( 99.45%) -0.67202 ( 0.55%) -0.68464 35 187.80 -0.67066 ( 99.50%) -0.66451 ( 0.50%) -0.67063 36 190.46 -0.66290 ( 99.53%) -0.66035 ( 0.47%) -0.66289 37 192.59 -0.65675 ( 99.55%) -0.65706 ( 0.45%) -0.65675 38 197.70 -0.64232 ( 99.59%) -0.64929 ( 0.41%) -0.64235 39 207.70 -0.61532 ( 99.67%) -0.63468 ( 0.33%) -0.61539 40 218.55 -0.58767 ( 99.73%) -0.61959 ( 0.27%) -0.58776 41 223.37 -0.57591 ( 99.75%) -0.61313 ( 0.25%) -0.57600 42 229.59 -0.56117 ( 99.78%) -0.60500 ( 0.22%) -0.56127 43 234.06 -0.55085 ( 99.79%) -0.59928 ( 0.21%) -0.55095 44 236.64 -0.54501 ( 99.80%) -0.59603 ( 0.20%) -0.54511 45 243.53 -0.52980 ( 99.82%) -0.58754 ( 0.18%) -0.52990 46 255.29 -0.50499 ( 99.85%) -0.57356 ( 0.15%) -0.50509 47 264.75 -0.48606 ( 99.87%) -0.56279 ( 0.13%) -0.48616 48 277.18 -0.46244 ( 99.89%) -0.54920 ( 0.11%) -0.46253 49 285.91 -0.44664 ( 99.91%) -0.54001 ( 0.09%) -0.44673 50 286.68 -0.44528 ( 99.91%) -0.53921 ( 0.09%) -0.44536 51 290.59 -0.43843 ( 99.91%) -0.53519 ( 0.09%) -0.43852 52 296.89 -0.42766 ( 99.92%) -0.52884 ( 0.08%) -0.42774 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.164E+27 32109.100 184.579 204.578 ROT 0.944E+08 888.752 2.981 39.473 INT 0.155E+35 32997.853 187.560 244.051 TR 0.236E+29 1481.254 4.968 46.047 TOT 34479.1068 192.5281 290.0982 1213.7709 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.549460E-01 0.697807E+00 0.137835E+00 0.559972E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -160.703311124341 Eh :: ::.................................................:: :: total energy -161.263282824636 Eh :: :: zero point energy 0.642860761328 Eh :: :: G(RRHO) w/o ZPVE -0.082889061033 Eh :: :: G(RRHO) contrib. 0.559971700295 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -161.263282824636 Eh | | TOTAL ENTHALPY -160.565476109209 Eh | | TOTAL FREE ENERGY -160.703311124341 Eh | | GRADIENT NORM 0.000718342029 Eh/α | | HOMO-LUMO GAP 1.820115418728 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:35.730 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.599 sec * cpu-time: 0 d, 0 h, 6 min, 10.242 sec * ratio c/w: 11.717 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.258 sec * cpu-time: 0 d, 0 h, 0 min, 3.081 sec * ratio c/w: 11.959 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.077 sec * cpu-time: 0 d, 0 h, 2 min, 12.798 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.993 sec * cpu-time: 0 d, 0 h, 3 min, 51.675 sec * ratio c/w: 11.588 speedup