----------------------------------------------------------- | ===================== | | 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 12:33:59.290 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node067 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 252 : : # atomic orbitals 251 : : # shells 145 : : # electrons 258 : : 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 -139.1348621 -0.139135E+03 0.658E+00 1.21 0.0 T 2 -137.4785973 0.165626E+01 0.765E+00 0.05 1.0 T 3 -140.7880412 -0.330944E+01 0.335E+00 0.64 1.0 T 4 -140.8554561 -0.674149E-01 0.202E+00 0.95 1.0 T 5 -140.3891026 0.466353E+00 0.269E+00 0.13 1.0 T 6 -140.8543446 -0.465242E+00 0.124E+00 0.67 1.0 T 7 -140.8755760 -0.212314E-01 0.695E-01 0.78 1.0 T 8 -140.8964919 -0.209159E-01 0.322E-01 0.35 1.0 T 9 -140.8981997 -0.170778E-02 0.140E-01 0.28 1.0 T 10 -140.8971180 0.108171E-02 0.162E-01 0.29 1.0 T 11 -140.8982047 -0.108675E-02 0.103E-01 0.24 1.0 T 12 -140.8984942 -0.289513E-03 0.664E-02 0.20 1.0 T 13 -140.8985555 -0.612480E-04 0.233E-02 0.21 1.0 T 14 -140.8985539 0.155575E-05 0.241E-02 0.21 1.0 T 15 -140.8985647 -0.107440E-04 0.978E-03 0.20 1.1 T 16 -140.8985679 -0.318654E-05 0.258E-03 0.21 4.0 T 17 -140.8985679 -0.866107E-07 0.202E-03 0.21 5.1 T 18 -140.8985682 -0.226203E-06 0.872E-04 0.21 11.9 T 19 -140.8985682 -0.645852E-08 0.428E-04 0.21 24.2 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7200518 -19.5936 ... ... ... ... 124 2.0000 -0.4035018 -10.9798 125 2.0000 -0.4027692 -10.9599 126 2.0000 -0.3994734 -10.8702 127 2.0000 -0.3921507 -10.6710 128 2.0000 -0.3827583 -10.4154 129 1.0000 -0.3522351 -9.5848 130 0.9812 -0.3391416 -9.2285 (HOMO) 131 0.0175 -0.3315550 -9.0221 (LUMO) 132 0.0013 -0.3290419 -8.9537 133 0.0000 -0.3235683 -8.8047 134 -0.2871341 -7.8133 135 -0.2861257 -7.7859 ... ... ... 251 1.8418458 50.1192 ------------------------------------------------------------- HL-Gap 0.0075866 Eh 0.2064 eV Fermi-level -0.3514394 Eh -9.5632 eV transition dipole moment (au) for excitation: 129 130 X Y Z 0.2654 -0.0817 0.0592 total (au/Debye): 0.284 0.722 dE (eV) : 0.356 oscillator strength : 0.99513E-03 SCC (total) 0 d, 0 h, 0 min, 0.318 sec SCC setup ... 0 min, 0.002 sec ( 0.704%) Dispersion ... 0 min, 0.002 sec ( 0.614%) classical contributions ... 0 min, 0.000 sec ( 0.118%) integral evaluation ... 0 min, 0.018 sec ( 5.524%) iterations ... 0 min, 0.228 sec ( 71.791%) molecular gradient ... 0 min, 0.036 sec ( 11.457%) printout ... 0 min, 0.031 sec ( 9.773%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.916010758010 Eh :: :: total w/o Gsasa/hb -138.871952706598 Eh :: :: gradient norm 0.080549190051 Eh/a0 :: :: HOMO-LUMO gap 0.206443000172 eV :: ::.................................................:: :: SCC energy -140.898568179117 Eh :: :: -> isotropic ES 0.175055917617 Eh :: :: -> anisotropic ES -0.004535807857 Eh :: :: -> anisotropic XC 0.110636038137 Eh :: :: -> dispersion -0.137316049749 Eh :: :: -> Gsolv -0.095337574067 Eh :: :: -> Gelec -0.051279522655 Eh :: :: -> Gsasa -0.048581931284 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.975573740843 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000005 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : 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 9.9143522708259098E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010084 0.010182 0.010262 0.010442 0.010593 0.010798 0.010828 0.010937 0.011004 0.011282 Highest eigenvalues 2.068346 2.070283 2.070937 2.135140 2.137578 2.145840 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.8985682 -0.140899E+03 0.279E-04 0.21 0.0 T 2 -140.8985682 0.162379E-08 0.595E-04 0.21 17.4 T 3 -140.8985682 -0.223318E-08 0.104E-04 0.21 99.9 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.036 sec * total energy : -138.9160108 Eh change -0.6916480E-08 Eh gradient norm : 0.0805530 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3685382 α lambda -0.1776715E-01 maximum displ.: 0.0914323 α in ANC's #22, #56, #142, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.0067348 -0.141007E+03 0.172E-01 0.21 0.0 T 2 -141.0059389 0.795860E-03 0.253E-01 0.26 1.0 T 3 -141.0068687 -0.929717E-03 0.124E-01 0.19 1.0 T 4 -141.0070017 -0.133043E-03 0.110E-01 0.22 1.0 T 5 -141.0070456 -0.439200E-04 0.295E-02 0.22 1.0 T 6 -141.0070632 -0.176208E-04 0.136E-02 0.21 1.0 T 7 -141.0070687 -0.548784E-05 0.885E-03 0.21 1.2 T 8 -141.0070706 -0.185269E-05 0.284E-03 0.21 3.6 T 9 -141.0070703 0.293237E-06 0.333E-03 0.21 3.1 T 10 -141.0070707 -0.406903E-06 0.718E-04 0.21 14.4 T 11 -141.0070707 -0.200222E-07 0.449E-04 0.21 23.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.029 sec * total energy : -138.9280829 Eh change -0.1207217E-01 Eh gradient norm : 0.0267363 Eh/α predicted -0.1009201E-01 ( -16.40%) displ. norm : 0.3820735 α lambda -0.5018701E-02 maximum displ.: 0.1502946 α in ANC's #22, #49, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.0580124 -0.141058E+03 0.198E-01 0.16 0.0 T 2 -141.0514029 0.660946E-02 0.573E-01 0.38 1.0 T 3 -141.0586375 -0.723452E-02 0.128E-01 0.24 1.0 T 4 -141.0588360 -0.198519E-03 0.113E-01 0.17 1.0 T 5 -141.0594500 -0.613989E-03 0.519E-02 0.21 1.0 T 6 -141.0594926 -0.426186E-04 0.201E-02 0.20 1.0 T 7 -141.0594989 -0.626636E-05 0.522E-03 0.20 2.0 T 8 -141.0594990 -0.182865E-06 0.507E-03 0.20 2.0 T 9 -141.0594999 -0.904357E-06 0.158E-03 0.20 6.5 T 10 -141.0595000 -0.644627E-07 0.825E-04 0.20 12.6 T 11 -141.0595000 -0.128970E-07 0.389E-04 0.20 26.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.043 sec * total energy : -138.9312523 Eh change -0.3169374E-02 Eh gradient norm : 0.0087983 Eh/α predicted -0.2876963E-02 ( -9.23%) displ. norm : 0.3288439 α lambda -0.1434692E-02 maximum displ.: 0.1660376 α in ANC's #22, #12, #20, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.0669304 -0.141067E+03 0.180E-01 0.16 0.0 T 2 -141.0592980 0.763233E-02 0.593E-01 0.37 1.0 T 3 -141.0672705 -0.797244E-02 0.138E-01 0.23 1.0 T 4 -141.0679677 -0.697214E-03 0.828E-02 0.16 1.0 T 5 -141.0682992 -0.331500E-03 0.281E-02 0.19 1.0 T 6 -141.0683006 -0.141578E-05 0.158E-02 0.19 1.0 T 7 -141.0683043 -0.368124E-05 0.875E-03 0.18 1.2 T 8 -141.0683063 -0.203936E-05 0.411E-03 0.19 2.5 T 9 -141.0683067 -0.375885E-06 0.140E-03 0.18 7.4 T 10 -141.0683067 -0.340445E-07 0.611E-04 0.18 17.0 T 11 -141.0683067 -0.544409E-08 0.530E-04 0.18 19.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.030 sec * total energy : -138.9323268 Eh change -0.1074503E-02 Eh gradient norm : 0.0088317 Eh/α predicted -0.7949320E-03 ( -26.02%) displ. norm : 0.4293476 α lambda -0.1179637E-02 maximum displ.: 0.2171225 α in ANC's #22, #12, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.0639559 -0.141064E+03 0.253E-01 0.14 0.0 T 2 -141.0491524 0.148035E-01 0.841E-01 0.43 1.0 T 3 -141.0641553 -0.150029E-01 0.218E-01 0.24 1.0 T 4 -141.0657708 -0.161556E-02 0.142E-01 0.14 1.0 T 5 -141.0666491 -0.878227E-03 0.424E-02 0.17 1.0 T 6 -141.0666870 -0.379833E-04 0.241E-02 0.17 1.0 T 7 -141.0667031 -0.160493E-04 0.115E-02 0.17 1.0 T 8 -141.0667055 -0.237811E-05 0.560E-03 0.17 1.9 T 9 -141.0667058 -0.316822E-06 0.358E-03 0.17 2.9 T 10 -141.0667061 -0.370529E-06 0.178E-03 0.17 5.8 T 11 -141.0667063 -0.120999E-06 0.433E-04 0.17 23.9 T 12 -141.0667063 -0.249381E-08 0.301E-04 0.17 34.5 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.039 sec * total energy : -138.9331850 Eh change -0.8581593E-03 Eh gradient norm : 0.0069129 Eh/α predicted -0.6985503E-03 ( -18.60%) displ. norm : 0.4345328 α lambda -0.7903347E-03 maximum displ.: 0.1888718 α in ANC's #22, #12, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.0609114 -0.141061E+03 0.198E-01 0.14 0.0 T 2 -141.0491522 0.117592E-01 0.714E-01 0.34 1.0 T 3 -141.0612327 -0.120805E-01 0.150E-01 0.19 1.0 T 4 -141.0615592 -0.326562E-03 0.145E-01 0.13 1.0 T 5 -141.0624169 -0.857643E-03 0.488E-02 0.17 1.0 T 6 -141.0624936 -0.767214E-04 0.215E-02 0.17 1.0 T 7 -141.0625135 -0.199012E-04 0.590E-03 0.16 1.8 T 8 -141.0625144 -0.936927E-06 0.536E-03 0.16 1.9 T 9 -141.0625154 -0.100715E-05 0.189E-03 0.16 5.5 T 10 -141.0625154 0.848530E-09 0.148E-03 0.16 7.0 T 11 -141.0625155 -0.866741E-07 0.336E-04 0.16 30.9 T 12 -141.0625155 0.674513E-08 0.456E-04 0.16 22.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.036 sec * total energy : -138.9337959 Eh change -0.6109601E-03 Eh gradient norm : 0.0055459 Eh/α predicted -0.4697847E-03 ( -23.11%) displ. norm : 0.5042926 α lambda -0.7579130E-03 maximum displ.: 0.2081449 α in ANC's #12, #6, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.0576771 -0.141058E+03 0.174E-01 0.15 0.0 T 2 -141.0478711 0.980593E-02 0.635E-01 0.27 1.0 T 3 -141.0582225 -0.103514E-01 0.969E-02 0.16 1.0 T 4 -141.0580484 0.174129E-03 0.129E-01 0.14 1.0 T 5 -141.0587480 -0.699608E-03 0.410E-02 0.17 1.0 T 6 -141.0588401 -0.920729E-04 0.225E-02 0.15 1.0 T 7 -141.0588458 -0.567907E-05 0.603E-03 0.15 1.7 T 8 -141.0588470 -0.128279E-05 0.416E-03 0.16 2.5 T 9 -141.0588477 -0.617912E-06 0.114E-03 0.15 9.1 T 10 -141.0588477 -0.924703E-08 0.115E-03 0.15 9.0 T 11 -141.0588477 -0.219793E-07 0.654E-04 0.15 15.9 T 12 -141.0588477 -0.950368E-08 0.388E-04 0.15 26.7 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.042 sec * total energy : -138.9343885 Eh change -0.5925700E-03 Eh gradient norm : 0.0054608 Eh/α predicted -0.4754094E-03 ( -19.77%) displ. norm : 0.5076292 α lambda -0.6628225E-03 maximum displ.: 0.2061760 α in ANC's #12, #6, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.0573209 -0.141057E+03 0.123E-01 0.15 0.0 T 2 -141.0529603 0.436057E-02 0.408E-01 0.20 1.0 T 3 -141.0576426 -0.468225E-02 0.598E-02 0.14 1.0 T 4 -141.0576569 -0.143260E-04 0.685E-02 0.16 1.0 T 5 -141.0576706 -0.136578E-04 0.589E-02 0.15 1.0 T 6 -141.0578251 -0.154572E-03 0.121E-02 0.15 1.0 T 7 -141.0578322 -0.705215E-05 0.414E-03 0.15 2.5 T 8 -141.0578326 -0.395001E-06 0.189E-03 0.15 5.5 T 9 -141.0578326 -0.417863E-07 0.635E-04 0.15 16.3 T 10 -141.0578326 -0.586064E-08 0.428E-04 0.15 24.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.031 sec * total energy : -138.9349087 Eh change -0.5202132E-03 Eh gradient norm : 0.0059831 Eh/α predicted -0.4168245E-03 ( -19.87%) displ. norm : 0.4902597 α lambda -0.5568738E-03 maximum displ.: 0.2066480 α in ANC's #6, #12, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.0592594 -0.141059E+03 0.913E-02 0.16 0.0 T 2 -141.0577131 0.154631E-02 0.233E-01 0.16 1.0 T 3 -141.0593620 -0.164896E-02 0.704E-02 0.13 1.0 T 4 -141.0593846 -0.225551E-04 0.609E-02 0.16 1.0 T 5 -141.0593992 -0.145694E-04 0.448E-02 0.15 1.0 T 6 -141.0595035 -0.104347E-03 0.111E-02 0.14 1.0 T 7 -141.0595090 -0.547650E-05 0.339E-03 0.15 3.1 T 8 -141.0595093 -0.330159E-06 0.142E-03 0.15 7.3 T 9 -141.0595094 -0.385927E-07 0.569E-04 0.15 18.2 T 10 -141.0595094 -0.557938E-08 0.413E-04 0.15 25.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.036 sec * total energy : -138.9353369 Eh change -0.4281751E-03 Eh gradient norm : 0.0053525 Eh/α predicted -0.3453802E-03 ( -19.34%) displ. norm : 0.4339242 α lambda -0.4093472E-03 maximum displ.: 0.1976744 α in ANC's #6, #7, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.0618073 -0.141062E+03 0.727E-02 0.15 0.0 T 2 -141.0610355 0.771831E-03 0.158E-01 0.15 1.0 T 3 -141.0618658 -0.830361E-03 0.608E-02 0.13 1.0 T 4 -141.0618260 0.397856E-04 0.521E-02 0.16 1.0 T 5 -141.0619003 -0.742694E-04 0.371E-02 0.15 1.0 T 6 -141.0619463 -0.459324E-04 0.101E-02 0.14 1.0 T 7 -141.0619503 -0.408057E-05 0.214E-03 0.15 4.8 T 8 -141.0619505 -0.144063E-06 0.116E-03 0.15 8.9 T 9 -141.0619505 -0.346267E-07 0.483E-04 0.15 21.5 T 10 -141.0619505 -0.257035E-08 0.320E-04 0.15 32.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.041 sec * total energy : -138.9356476 Eh change -0.3106972E-03 Eh gradient norm : 0.0038257 Eh/α predicted -0.2432125E-03 ( -21.72%) displ. norm : 0.3828544 α lambda -0.2966160E-03 maximum displ.: 0.1827872 α in ANC's #6, #7, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.0631674 -0.141063E+03 0.662E-02 0.15 0.0 T 2 -141.0623488 0.818585E-03 0.168E-01 0.15 1.0 T 3 -141.0632370 -0.888220E-03 0.428E-02 0.13 1.0 T 4 -141.0631726 0.643859E-04 0.445E-02 0.15 1.0 T 5 -141.0632632 -0.905644E-04 0.344E-02 0.14 1.0 T 6 -141.0632799 -0.166688E-04 0.112E-02 0.14 1.0 T 7 -141.0632837 -0.388434E-05 0.167E-03 0.14 6.2 T 8 -141.0632838 -0.872265E-07 0.110E-03 0.14 9.4 T 9 -141.0632838 -0.140352E-07 0.458E-04 0.14 22.6 T 10 -141.0632838 -0.659526E-09 0.253E-04 0.14 41.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.031 sec * total energy : -138.9358783 Eh change -0.2307096E-03 Eh gradient norm : 0.0031879 Eh/α predicted -0.1700512E-03 ( -26.29%) displ. norm : 0.3809819 α lambda -0.2558060E-03 maximum displ.: 0.1912299 α in ANC's #7, #6, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.0630695 -0.141063E+03 0.781E-02 0.14 0.0 T 2 -141.0616747 0.139474E-02 0.233E-01 0.16 1.0 T 3 -141.0631837 -0.150897E-02 0.406E-02 0.13 1.0 T 4 -141.0631452 0.384952E-04 0.446E-02 0.15 1.0 T 5 -141.0632015 -0.563146E-04 0.390E-02 0.13 1.0 T 6 -141.0632226 -0.210743E-04 0.140E-02 0.14 1.0 T 7 -141.0632276 -0.504112E-05 0.184E-03 0.14 5.6 T 8 -141.0632278 -0.116707E-06 0.120E-03 0.14 8.6 T 9 -141.0632278 -0.150343E-07 0.438E-04 0.14 23.7 T 10 -141.0632278 -0.142478E-09 0.240E-04 0.14 43.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.036 sec * total energy : -138.9360798 Eh change -0.2014781E-03 Eh gradient norm : 0.0038863 Eh/α predicted -0.1464686E-03 ( -27.30%) displ. norm : 0.3977792 α lambda -0.2370532E-03 maximum displ.: 0.2083309 α in ANC's #7, #6, #19, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.0617842 -0.141062E+03 0.928E-02 0.13 0.0 T 2 -141.0598470 0.193721E-02 0.284E-01 0.17 1.0 T 3 -141.0619462 -0.209927E-02 0.459E-02 0.13 1.0 T 4 -141.0619120 0.342193E-04 0.486E-02 0.14 1.0 T 5 -141.0619560 -0.439929E-04 0.459E-02 0.13 1.0 T 6 -141.0619891 -0.330801E-04 0.162E-02 0.13 1.0 T 7 -141.0619955 -0.637207E-05 0.216E-03 0.14 4.8 T 8 -141.0619956 -0.178946E-06 0.130E-03 0.13 8.0 T 9 -141.0619957 -0.164539E-07 0.458E-04 0.14 22.7 T 10 -141.0619957 0.639972E-09 0.290E-04 0.14 35.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -138.9362682 Eh change -0.1884633E-03 Eh gradient norm : 0.0044566 Eh/α predicted -0.1372834E-03 ( -27.16%) displ. norm : 0.4251047 α lambda -0.2326836E-03 maximum displ.: 0.2280572 α in ANC's #7, #6, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.0601349 -0.141060E+03 0.109E-01 0.13 0.0 T 2 -141.0577022 0.243269E-02 0.327E-01 0.17 1.0 T 3 -141.0603461 -0.264384E-02 0.552E-02 0.12 1.0 T 4 -141.0603169 0.291909E-04 0.548E-02 0.14 1.0 T 5 -141.0603396 -0.227252E-04 0.568E-02 0.12 1.0 T 6 -141.0603985 -0.589228E-04 0.198E-02 0.13 1.0 T 7 -141.0604081 -0.957974E-05 0.283E-03 0.13 3.7 T 8 -141.0604085 -0.367555E-06 0.136E-03 0.13 7.6 T 9 -141.0604085 -0.180220E-07 0.545E-04 0.13 19.0 T 10 -141.0604085 0.600551E-10 0.323E-04 0.13 32.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.034 sec * total energy : -138.9364557 Eh change -0.1874464E-03 Eh gradient norm : 0.0043906 Eh/α predicted -0.1373717E-03 ( -26.71%) displ. norm : 0.4520995 α lambda -0.2326371E-03 maximum displ.: 0.2461126 α in ANC's #7, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.0583938 -0.141058E+03 0.117E-01 0.13 0.0 T 2 -141.0560473 0.234644E-02 0.326E-01 0.16 1.0 T 3 -141.0585912 -0.254389E-02 0.661E-02 0.11 1.0 T 4 -141.0585381 0.531682E-04 0.641E-02 0.14 1.0 T 5 -141.0585977 -0.596409E-04 0.622E-02 0.12 1.0 T 6 -141.0586666 -0.689229E-04 0.225E-02 0.12 1.0 T 7 -141.0586805 -0.138728E-04 0.374E-03 0.13 2.8 T 8 -141.0586813 -0.847104E-06 0.132E-03 0.13 7.9 T 9 -141.0586814 -0.321166E-07 0.564E-04 0.13 18.4 T 10 -141.0586814 0.399979E-09 0.313E-04 0.13 33.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.041 sec * total energy : -138.9366349 Eh change -0.1792271E-03 Eh gradient norm : 0.0043219 Eh/α predicted -0.1400943E-03 ( -21.83%) displ. norm : 0.3867675 α lambda -0.1990693E-03 maximum displ.: 0.2116665 α in ANC's #7, #6, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.0589330 -0.141059E+03 0.987E-02 0.13 0.0 T 2 -141.0577021 0.123093E-02 0.240E-01 0.14 1.0 T 3 -141.0590224 -0.132030E-02 0.658E-02 0.11 1.0 T 4 -141.0589815 0.409501E-04 0.602E-02 0.14 1.0 T 5 -141.0590467 -0.652389E-04 0.502E-02 0.12 1.0 T 6 -141.0590890 -0.423233E-04 0.180E-02 0.12 1.0 T 7 -141.0590982 -0.920794E-05 0.333E-03 0.13 3.1 T 8 -141.0590990 -0.776989E-06 0.106E-03 0.12 9.8 T 9 -141.0590990 -0.368532E-07 0.478E-04 0.13 21.7 T 10 -141.0590990 -0.140980E-08 0.263E-04 0.13 39.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.042 sec * total energy : -138.9367851 Eh change -0.1502310E-03 Eh gradient norm : 0.0037200 Eh/α predicted -0.1144371E-03 ( -23.83%) displ. norm : 0.3717111 α lambda -0.1699798E-03 maximum displ.: 0.2050774 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.0589509 -0.141059E+03 0.857E-02 0.13 0.0 T 2 -141.0584744 0.476550E-03 0.151E-01 0.12 1.0 T 3 -141.0589795 -0.505119E-03 0.663E-02 0.11 1.0 T 4 -141.0588553 0.124223E-03 0.656E-02 0.15 1.0 T 5 -141.0590201 -0.164888E-03 0.354E-02 0.12 1.0 T 6 -141.0590364 -0.162184E-04 0.113E-02 0.12 1.0 T 7 -141.0590396 -0.328461E-05 0.287E-03 0.13 3.6 T 8 -141.0590401 -0.461382E-06 0.100E-03 0.12 10.3 T 9 -141.0590402 -0.732363E-07 0.419E-04 0.12 24.7 T 10 -141.0590402 -0.492761E-08 0.194E-04 0.12 53.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.037 sec * total energy : -138.9369086 Eh change -0.1234753E-03 Eh gradient norm : 0.0042484 Eh/α predicted -0.9673778E-04 ( -21.65%) displ. norm : 0.2827511 α lambda -0.1462251E-03 maximum displ.: 0.1464619 α in ANC's #7, #8, #14, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.0629769 -0.141063E+03 0.608E-02 0.13 0.0 T 2 -141.0629137 0.631404E-04 0.654E-02 0.11 1.0 T 3 -141.0629183 -0.452799E-05 0.605E-02 0.14 1.0 T 4 -141.0629212 -0.293958E-05 0.648E-02 0.12 1.0 T 5 -141.0629859 -0.647203E-04 0.116E-02 0.12 1.0 T 6 -141.0629876 -0.167099E-05 0.277E-03 0.12 3.7 T 7 -141.0629876 -0.356670E-07 0.113E-03 0.13 9.2 T 8 -141.0629875 0.724896E-07 0.128E-03 0.12 8.1 T 9 -141.0629877 -0.140297E-06 0.342E-04 0.12 30.3 T 10 -141.0629877 -0.220462E-08 0.231E-04 0.12 44.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.031 sec * total energy : -138.9369963 Eh change -0.8765714E-04 Eh gradient norm : 0.0042864 Eh/α predicted -0.7895932E-04 ( -9.92%) displ. norm : 0.3290691 α lambda -0.1075390E-03 maximum displ.: 0.1897824 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.0611254 -0.141061E+03 0.681E-02 0.13 0.0 T 2 -141.0610175 0.107892E-03 0.619E-02 0.11 1.0 T 3 -141.0609601 0.574509E-04 0.756E-02 0.15 1.0 T 4 -141.0610711 -0.111042E-03 0.670E-02 0.13 1.0 T 5 -141.0611398 -0.687169E-04 0.138E-02 0.12 1.0 T 6 -141.0611456 -0.572875E-05 0.414E-03 0.13 2.5 T 7 -141.0611458 -0.244543E-06 0.186E-03 0.13 5.6 T 8 -141.0611458 -0.914244E-08 0.157E-03 0.12 6.6 T 9 -141.0611460 -0.187148E-06 0.382E-04 0.13 27.1 T 10 -141.0611460 -0.108548E-08 0.296E-04 0.13 35.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -138.9370574 Eh change -0.6108961E-04 Eh gradient norm : 0.0042736 Eh/α predicted -0.5959502E-04 ( -2.45%) displ. norm : 0.1299023 α lambda -0.7784118E-04 maximum displ.: 0.0638481 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.0629397 -0.141063E+03 0.409E-02 0.13 0.0 T 2 -141.0625915 0.348274E-03 0.124E-01 0.11 1.0 T 3 -141.0629644 -0.372973E-03 0.211E-02 0.13 1.0 T 4 -141.0629547 0.977070E-05 0.256E-02 0.12 1.0 T 5 -141.0629579 -0.326689E-05 0.211E-02 0.13 1.0 T 6 -141.0629719 -0.139463E-04 0.441E-03 0.13 2.4 T 7 -141.0629724 -0.524706E-06 0.894E-04 0.13 11.6 T 8 -141.0629724 -0.127175E-07 0.773E-04 0.13 13.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.042 sec * total energy : -138.9371154 Eh change -0.5798405E-04 Eh gradient norm : 0.0027770 Eh/α predicted -0.3957978E-04 ( -31.74%) displ. norm : 0.2196273 α lambda -0.1092293E-03 maximum displ.: 0.1111995 α in ANC's #7, #4, #8, ... * RMSD in coord.: 0.5986982 α energy gain -0.2110459E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8864867863065371E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010020 0.010097 0.010169 0.010328 0.010555 0.010773 0.010843 0.010964 0.011167 0.011379 0.011582 Highest eigenvalues 2.141704 2.154308 2.164822 2.255316 2.259154 2.259730 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.0645363 -0.141065E+03 0.700E-02 0.13 0.0 T 2 -141.0632844 0.125191E-02 0.228E-01 0.11 1.0 T 3 -141.0646145 -0.133016E-02 0.333E-02 0.13 1.0 T 4 -141.0645464 0.681437E-04 0.485E-02 0.12 1.0 T 5 -141.0645942 -0.477924E-04 0.395E-02 0.13 1.0 T 6 -141.0646455 -0.513208E-04 0.852E-03 0.13 1.2 T 7 -141.0646482 -0.273543E-05 0.129E-03 0.13 8.0 T 8 -141.0646482 0.634537E-08 0.130E-03 0.13 8.0 T 9 -141.0646483 -0.793641E-07 0.368E-04 0.13 28.2 T 10 -141.0646483 0.231012E-08 0.403E-04 0.13 25.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.035 sec * total energy : -138.9371794 Eh change -0.6403875E-04 Eh gradient norm : 0.0033373 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0402842 α lambda -0.3962777E-04 maximum displ.: 0.0137665 α in ANC's #6, #4, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.0638425 -0.141064E+03 0.121E-02 0.12 0.0 T 2 -141.0638305 0.119468E-04 0.212E-02 0.13 1.0 T 3 -141.0638421 -0.115402E-04 0.114E-02 0.12 1.0 T 4 -141.0638402 0.184917E-05 0.717E-03 0.12 1.4 T 5 -141.0638426 -0.240071E-05 0.549E-03 0.13 1.9 T 6 -141.0638442 -0.157494E-05 0.106E-03 0.13 9.8 T 7 -141.0638442 -0.182615E-07 0.390E-04 0.13 26.6 T 8 -141.0638442 -0.302808E-08 0.195E-04 0.13 53.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -138.9372104 Eh change -0.3097554E-04 Eh gradient norm : 0.0015564 Eh/α predicted -0.1991655E-04 ( -35.70%) displ. norm : 0.1544860 α lambda -0.5521097E-04 maximum displ.: 0.0610221 α in ANC's #6, #4, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.0619227 -0.141062E+03 0.384E-02 0.12 0.0 T 2 -141.0617989 0.123773E-03 0.631E-02 0.15 1.0 T 3 -141.0619263 -0.127413E-03 0.358E-02 0.12 1.0 T 4 -141.0619000 0.263061E-04 0.234E-02 0.12 1.0 T 5 -141.0619321 -0.321318E-04 0.187E-02 0.13 1.0 T 6 -141.0619462 -0.140411E-04 0.302E-03 0.12 3.4 T 7 -141.0619463 -0.134858E-06 0.125E-03 0.12 8.3 T 8 -141.0619463 -0.271306E-07 0.703E-04 0.12 14.8 T 9 -141.0619463 -0.105544E-07 0.353E-04 0.12 29.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.039 sec * total energy : -138.9372519 Eh change -0.4154584E-04 Eh gradient norm : 0.0032910 Eh/α predicted -0.2789890E-04 ( -32.85%) displ. norm : 0.0552613 α lambda -0.2244233E-04 maximum displ.: 0.0243179 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.0622851 -0.141062E+03 0.122E-02 0.12 0.0 T 2 -141.0622643 0.207949E-04 0.237E-02 0.12 1.0 T 3 -141.0622872 -0.229171E-04 0.934E-03 0.13 1.1 T 4 -141.0622774 0.983263E-05 0.107E-02 0.12 1.0 T 5 -141.0622856 -0.823337E-05 0.953E-03 0.12 1.1 T 6 -141.0622884 -0.276177E-05 0.193E-03 0.12 5.4 T 7 -141.0622885 -0.107199E-06 0.426E-04 0.12 24.3 T 8 -141.0622885 -0.696380E-08 0.197E-04 0.12 52.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -138.9372727 Eh change -0.2079239E-04 Eh gradient norm : 0.0027725 Eh/α predicted -0.1125789E-04 ( -45.86%) displ. norm : 0.2590504 α lambda -0.9538476E-04 maximum displ.: 0.1119521 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.0634984 -0.141063E+03 0.612E-02 0.12 0.0 T 2 -141.0626617 0.836687E-03 0.160E-01 0.12 1.0 T 3 -141.0635601 -0.898389E-03 0.339E-02 0.13 1.0 T 4 -141.0633627 0.197388E-03 0.554E-02 0.11 1.0 T 5 -141.0635128 -0.150068E-03 0.490E-02 0.13 1.0 T 6 -141.0635960 -0.832307E-04 0.103E-02 0.13 1.0 T 7 -141.0635985 -0.250081E-05 0.172E-03 0.12 6.0 T 8 -141.0635986 -0.227939E-07 0.103E-03 0.12 10.1 T 9 -141.0635986 -0.223874E-07 0.499E-04 0.12 20.8 T 10 -141.0635986 0.442495E-08 0.595E-04 0.12 17.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.029 sec * total energy : -138.9373419 Eh change -0.6921474E-04 Eh gradient norm : 0.0018125 Eh/α predicted -0.5095497E-04 ( -26.38%) displ. norm : 0.4011391 α lambda -0.5683859E-04 maximum displ.: 0.1768722 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.0636412 -0.141064E+03 0.997E-02 0.12 0.0 T 2 -141.0603262 0.331506E-02 0.324E-01 0.10 1.0 T 3 -141.0637809 -0.345468E-02 0.541E-02 0.13 1.0 T 4 -141.0634821 0.298739E-03 0.894E-02 0.11 1.0 T 5 -141.0636699 -0.187788E-03 0.824E-02 0.13 1.0 T 6 -141.0639415 -0.271637E-03 0.187E-02 0.13 1.0 T 7 -141.0639492 -0.767139E-05 0.362E-03 0.12 2.9 T 8 -141.0639493 -0.526470E-07 0.186E-03 0.12 5.6 T 9 -141.0639494 -0.106652E-06 0.807E-04 0.12 12.9 T 10 -141.0639494 0.165998E-07 0.971E-04 0.12 10.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -138.9373962 Eh change -0.5429166E-04 Eh gradient norm : 0.0030888 Eh/α predicted -0.3045495E-04 ( -43.90%) displ. norm : 0.1539554 α lambda -0.3591728E-04 maximum displ.: 0.0689833 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.0642424 -0.141064E+03 0.415E-02 0.12 0.0 T 2 -141.0634506 0.791773E-03 0.160E-01 0.11 1.0 T 3 -141.0642634 -0.812721E-03 0.248E-02 0.13 1.0 T 4 -141.0642588 0.456582E-05 0.307E-02 0.12 1.0 T 5 -141.0642574 0.141325E-05 0.342E-02 0.13 1.0 T 6 -141.0643036 -0.462468E-04 0.862E-03 0.13 1.2 T 7 -141.0643057 -0.208137E-05 0.103E-03 0.12 10.1 T 8 -141.0643057 0.152602E-07 0.967E-04 0.12 10.7 T 9 -141.0643057 -0.413888E-07 0.288E-04 0.12 36.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.039 sec * total energy : -138.9374280 Eh change -0.3182431E-04 Eh gradient norm : 0.0022801 Eh/α predicted -0.1838507E-04 ( -42.23%) displ. norm : 0.2923129 α lambda -0.7703959E-04 maximum displ.: 0.1345700 α in ANC's #5, #6, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.0643282 -0.141064E+03 0.817E-02 0.13 0.0 T 2 -141.0605368 0.379134E-02 0.351E-01 0.09 1.0 T 3 -141.0643933 -0.385644E-02 0.538E-02 0.13 1.0 T 4 -141.0644651 -0.718783E-04 0.544E-02 0.12 1.0 T 5 -141.0644030 0.621869E-04 0.645E-02 0.13 1.0 T 6 -141.0645742 -0.171228E-03 0.168E-02 0.13 1.0 T 7 -141.0645827 -0.846956E-05 0.212E-03 0.13 4.9 T 8 -141.0645825 0.195742E-06 0.245E-03 0.13 4.2 T 9 -141.0645827 -0.258149E-06 0.600E-04 0.13 17.3 T 10 -141.0645827 0.149309E-07 0.822E-04 0.13 12.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.033 sec * total energy : -138.9374858 Eh change -0.5773614E-04 Eh gradient norm : 0.0010212 Eh/α predicted -0.4181146E-04 ( -27.58%) displ. norm : 0.4266918 α lambda -0.4737506E-04 maximum displ.: 0.2013393 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.0632708 -0.141063E+03 0.116E-01 0.14 0.0 T 2 -141.0543324 0.893847E-02 0.533E-01 0.08 1.0 T 3 -141.0633660 -0.903363E-02 0.817E-02 0.13 1.0 T 4 -141.0635802 -0.214233E-03 0.771E-02 0.13 1.0 T 5 -141.0634011 0.179129E-03 0.916E-02 0.14 1.0 T 6 -141.0637720 -0.370930E-03 0.234E-02 0.14 1.0 T 7 -141.0637888 -0.168285E-04 0.404E-03 0.13 2.6 T 8 -141.0637884 0.445208E-06 0.370E-03 0.13 2.8 T 9 -141.0637889 -0.526047E-06 0.983E-04 0.13 10.5 T 10 -141.0637889 0.185931E-07 0.111E-03 0.13 9.3 T 11 -141.0637889 -0.299896E-07 0.588E-04 0.13 17.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.042 sec * total energy : -138.9375267 Eh change -0.4088079E-04 Eh gradient norm : 0.0025928 Eh/α predicted -0.2560528E-04 ( -37.37%) displ. norm : 0.0938248 α lambda -0.2034797E-04 maximum displ.: 0.0470440 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.0644178 -0.141064E+03 0.182E-02 0.13 0.0 T 2 -141.0642871 0.130705E-03 0.629E-02 0.12 1.0 T 3 -141.0644219 -0.134816E-03 0.982E-03 0.13 1.1 T 4 -141.0644031 0.187461E-04 0.198E-02 0.13 1.0 T 5 -141.0644186 -0.154422E-04 0.131E-02 0.13 1.0 T 6 -141.0644264 -0.780432E-05 0.155E-03 0.13 6.7 T 7 -141.0644265 -0.833629E-07 0.516E-04 0.13 20.1 T 8 -141.0644265 0.152315E-08 0.395E-04 0.13 26.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -138.9375449 Eh change -0.1820956E-04 Eh gradient norm : 0.0020395 Eh/α predicted -0.1026535E-04 ( -43.63%) displ. norm : 0.2330356 α lambda -0.5551532E-04 maximum displ.: 0.1154958 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.0655099 -0.141066E+03 0.385E-02 0.13 0.0 T 2 -141.0653068 0.203100E-03 0.735E-02 0.13 1.0 T 3 -141.0655122 -0.205404E-03 0.358E-02 0.14 1.0 T 4 -141.0653969 0.115355E-03 0.438E-02 0.13 1.0 T 5 -141.0655111 -0.114257E-03 0.204E-02 0.13 1.0 T 6 -141.0655281 -0.169667E-04 0.224E-03 0.13 4.6 T 7 -141.0655283 -0.234799E-06 0.125E-03 0.13 8.3 T 8 -141.0655283 -0.360369E-07 0.845E-04 0.13 12.3 T 9 -141.0655284 -0.227326E-07 0.251E-04 0.13 41.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.039 sec * total energy : -138.9375843 Eh change -0.3943899E-04 Eh gradient norm : 0.0007672 Eh/α predicted -0.2926715E-04 ( -25.79%) displ. norm : 0.3033339 α lambda -0.2398237E-04 maximum displ.: 0.1529804 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.0653720 -0.141065E+03 0.522E-02 0.13 0.0 T 2 -141.0649063 0.465691E-03 0.109E-01 0.13 1.0 T 3 -141.0653883 -0.481944E-03 0.456E-02 0.14 1.0 T 4 -141.0652329 0.155383E-03 0.558E-02 0.13 1.0 T 5 -141.0653543 -0.121382E-03 0.335E-02 0.13 1.0 T 6 -141.0654137 -0.594158E-04 0.286E-03 0.13 3.6 T 7 -141.0654139 -0.266813E-06 0.192E-03 0.13 5.4 T 8 -141.0654140 -0.714304E-07 0.106E-03 0.13 9.8 T 9 -141.0654141 -0.363321E-07 0.373E-04 0.13 27.8 T 10 -141.0654141 0.198310E-08 0.380E-04 0.13 27.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.040 sec * total energy : -138.9376049 Eh change -0.2061119E-04 Eh gradient norm : 0.0016458 Eh/α predicted -0.1248494E-04 ( -39.43%) displ. norm : 0.0929178 α lambda -0.9063140E-05 maximum displ.: 0.0494524 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.0656633 -0.141066E+03 0.175E-02 0.13 0.0 T 2 -141.0655824 0.808735E-04 0.478E-02 0.13 1.0 T 3 -141.0656670 -0.845726E-04 0.124E-02 0.13 1.0 T 4 -141.0656622 0.476432E-05 0.150E-02 0.13 1.0 T 5 -141.0656607 0.148366E-05 0.134E-02 0.13 1.0 T 6 -141.0656701 -0.942660E-05 0.197E-03 0.13 5.3 T 7 -141.0656703 -0.150143E-06 0.611E-04 0.13 17.0 T 8 -141.0656703 -0.466321E-08 0.272E-04 0.13 38.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.046 sec * total energy : -138.9376170 Eh change -0.1204038E-04 Eh gradient norm : 0.0010289 Eh/α predicted -0.4551452E-05 ( -62.20%) displ. norm : 0.1764893 α lambda -0.2242207E-04 maximum displ.: 0.0955653 α in ANC's #3, #5, #18, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.0654730 -0.141065E+03 0.310E-02 0.13 0.0 T 2 -141.0653381 0.134835E-03 0.599E-02 0.13 1.0 T 3 -141.0654757 -0.137599E-03 0.291E-02 0.14 1.0 T 4 -141.0654560 0.197260E-04 0.299E-02 0.13 1.0 T 5 -141.0654613 -0.530094E-05 0.237E-02 0.13 1.0 T 6 -141.0654886 -0.272816E-04 0.497E-03 0.13 2.1 T 7 -141.0654894 -0.777046E-06 0.125E-03 0.13 8.3 T 8 -141.0654894 -0.186135E-07 0.562E-04 0.13 18.5 T 9 -141.0654894 -0.720576E-08 0.265E-04 0.13 39.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.036 sec * total energy : -138.9376423 Eh change -0.2536416E-04 Eh gradient norm : 0.0009160 Eh/α predicted -0.1136768E-04 ( -55.18%) displ. norm : 0.2186394 α lambda -0.1856227E-04 maximum displ.: 0.1235275 α in ANC's #3, #5, #18, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.0653201 -0.141065E+03 0.363E-02 0.13 0.0 T 2 -141.0652557 0.643687E-04 0.425E-02 0.13 1.0 T 3 -141.0652645 -0.878488E-05 0.521E-02 0.14 1.0 T 4 -141.0652785 -0.140200E-04 0.379E-02 0.12 1.0 T 5 -141.0653029 -0.244076E-04 0.241E-02 0.13 1.0 T 6 -141.0653293 -0.263586E-04 0.366E-03 0.13 2.8 T 7 -141.0653297 -0.459494E-06 0.107E-03 0.13 9.7 T 8 -141.0653298 -0.138884E-07 0.706E-04 0.13 14.7 T 9 -141.0653298 -0.904959E-08 0.314E-04 0.13 33.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.039 sec * total energy : -138.9376638 Eh change -0.2149195E-04 Eh gradient norm : 0.0015270 Eh/α predicted -0.9478850E-05 ( -55.90%) displ. norm : 0.2092420 α lambda -0.1613949E-04 maximum displ.: 0.1212591 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.0652235 -0.141065E+03 0.343E-02 0.13 0.0 T 2 -141.0652049 0.186306E-04 0.363E-02 0.14 1.0 T 3 -141.0651844 0.204833E-04 0.461E-02 0.12 1.0 T 4 -141.0651572 0.271871E-04 0.360E-02 0.13 1.0 T 5 -141.0652260 -0.687769E-04 0.882E-03 0.13 1.2 T 6 -141.0652264 -0.374144E-06 0.126E-03 0.13 8.2 T 7 -141.0652265 -0.105304E-06 0.855E-04 0.13 12.1 T 8 -141.0652265 -0.130124E-07 0.582E-04 0.13 17.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.037 sec * total energy : -138.9376845 Eh change -0.2067872E-04 Eh gradient norm : 0.0015073 Eh/α predicted -0.8229611E-05 ( -60.20%) displ. norm : 0.2148507 α lambda -0.1948159E-04 maximum displ.: 0.1294544 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.0651572 -0.141065E+03 0.377E-02 0.13 0.0 T 2 -141.0650202 0.137010E-03 0.798E-02 0.14 1.0 T 3 -141.0651491 -0.128823E-03 0.305E-02 0.13 1.0 T 4 -141.0651599 -0.108666E-04 0.176E-02 0.13 1.0 T 5 -141.0651631 -0.314564E-05 0.587E-03 0.13 1.8 T 6 -141.0651641 -0.101578E-05 0.198E-03 0.13 5.2 T 7 -141.0651642 -0.115778E-06 0.826E-04 0.13 12.6 T 8 -141.0651642 0.273386E-08 0.614E-04 0.13 16.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.036 sec * total energy : -138.9377100 Eh change -0.2550715E-04 Eh gradient norm : 0.0009774 Eh/α predicted -0.9940750E-05 ( -61.03%) displ. norm : 0.2714136 α lambda -0.2554331E-04 maximum displ.: 0.1669188 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.0650791 -0.141065E+03 0.535E-02 0.13 0.0 T 2 -141.0643678 0.711235E-03 0.168E-01 0.15 1.0 T 3 -141.0651129 -0.745101E-03 0.264E-02 0.13 1.0 T 4 -141.0650292 0.837371E-04 0.453E-02 0.14 1.0 T 5 -141.0651095 -0.803273E-04 0.186E-02 0.13 1.0 T 6 -141.0651174 -0.784246E-05 0.562E-03 0.13 1.8 T 7 -141.0651181 -0.732559E-06 0.123E-03 0.13 8.4 T 8 -141.0651181 -0.422975E-07 0.772E-04 0.13 13.4 T 9 -141.0651182 -0.781924E-08 0.206E-04 0.13 50.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.037 sec * total energy : -138.9377415 Eh change -0.3155046E-04 Eh gradient norm : 0.0008793 Eh/α predicted -0.1319104E-04 ( -58.19%) displ. norm : 0.2814324 α lambda -0.2387543E-04 maximum displ.: 0.1753857 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.0648183 -0.141065E+03 0.551E-02 0.13 0.0 T 2 -141.0639776 0.840613E-03 0.181E-01 0.15 1.0 T 3 -141.0648589 -0.881245E-03 0.263E-02 0.13 1.0 T 4 -141.0647592 0.997368E-04 0.464E-02 0.14 1.0 T 5 -141.0648563 -0.971748E-04 0.208E-02 0.13 1.0 T 6 -141.0648657 -0.941130E-05 0.642E-03 0.13 1.6 T 7 -141.0648668 -0.107662E-05 0.136E-03 0.13 7.6 T 8 -141.0648669 -0.573750E-07 0.724E-04 0.13 14.3 T 9 -141.0648669 -0.349891E-08 0.202E-04 0.13 51.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.039 sec * total energy : -138.9377697 Eh change -0.2810996E-04 Eh gradient norm : 0.0011627 Eh/α predicted -0.1235851E-04 ( -56.04%) displ. norm : 0.2180825 α lambda -0.1784753E-04 maximum displ.: 0.1381213 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.0650952 -0.141065E+03 0.405E-02 0.13 0.0 T 2 -141.0646061 0.489096E-03 0.137E-01 0.15 1.0 T 3 -141.0651179 -0.511785E-03 0.196E-02 0.13 1.0 T 4 -141.0650670 0.508687E-04 0.325E-02 0.14 1.0 T 5 -141.0651191 -0.520394E-04 0.151E-02 0.13 1.0 T 6 -141.0651235 -0.440562E-05 0.498E-03 0.13 2.1 T 7 -141.0651242 -0.725123E-06 0.919E-04 0.13 11.3 T 8 -141.0651242 -0.239431E-07 0.522E-04 0.13 19.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -138.9377920 Eh change -0.2237116E-04 Eh gradient norm : 0.0011697 Eh/α predicted -0.9114209E-05 ( -59.26%) displ. norm : 0.1975091 α lambda -0.1807895E-04 maximum displ.: 0.1250699 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.0654177 -0.141065E+03 0.322E-02 0.13 0.0 T 2 -141.0651768 0.240875E-03 0.968E-02 0.14 1.0 T 3 -141.0654282 -0.251395E-03 0.180E-02 0.13 1.0 T 4 -141.0654019 0.263411E-04 0.254E-02 0.14 1.0 T 5 -141.0654303 -0.283844E-04 0.105E-02 0.13 1.0 T 6 -141.0654317 -0.146605E-05 0.306E-03 0.13 3.4 T 7 -141.0654320 -0.261109E-06 0.643E-04 0.13 16.1 T 8 -141.0654320 -0.919636E-08 0.470E-04 0.13 22.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.040 sec * total energy : -138.9378149 Eh change -0.2287719E-04 Eh gradient norm : 0.0009107 Eh/α predicted -0.9199156E-05 ( -59.79%) displ. norm : 0.2098503 α lambda -0.2069786E-04 maximum displ.: 0.1346100 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.0655467 -0.141066E+03 0.280E-02 0.13 0.0 T 2 -141.0655406 0.611557E-05 0.265E-02 0.13 1.0 T 3 -141.0655178 0.228025E-04 0.389E-02 0.13 1.0 T 4 -141.0655185 -0.660973E-06 0.291E-02 0.14 1.0 T 5 -141.0655477 -0.292289E-04 0.293E-03 0.13 3.5 T 6 -141.0655481 -0.380509E-06 0.138E-03 0.13 7.5 T 7 -141.0655481 -0.439753E-07 0.525E-04 0.13 19.8 T 8 -141.0655481 0.105541E-08 0.495E-04 0.13 20.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -138.9378403 Eh change -0.2543299E-04 Eh gradient norm : 0.0007176 Eh/α predicted -0.1055597E-04 ( -58.49%) displ. norm : 0.2506419 α lambda -0.2316368E-04 maximum displ.: 0.1605390 α in ANC's #5, #3, #8, ... * RMSD in coord.: 0.4071886 α energy gain -0.7249840E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9086934257656203E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010051 0.010142 0.010190 0.010418 0.010632 0.010815 0.010924 0.011015 0.011303 0.011465 0.011752 Highest eigenvalues 2.146362 2.153323 2.163169 2.255915 2.258489 2.259448 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -141.0655958 -0.141066E+03 0.341E-02 0.13 0.0 T 2 -141.0655802 0.155337E-04 0.279E-02 0.13 1.0 T 3 -141.0654275 0.152769E-03 0.766E-02 0.14 1.0 T 4 -141.0655585 -0.131077E-03 0.299E-02 0.13 1.0 T 5 -141.0655936 -0.351165E-04 0.113E-02 0.14 1.0 T 6 -141.0655980 -0.430478E-05 0.164E-03 0.13 6.3 T 7 -141.0655980 -0.289850E-07 0.597E-04 0.13 17.4 T 8 -141.0655980 -0.647731E-10 0.415E-04 0.13 25.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -138.9378646 Eh change -0.2425773E-04 Eh gradient norm : 0.0009457 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0317547 α lambda -0.7110846E-05 maximum displ.: 0.0186379 α in ANC's #15, #5, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -141.0656780 -0.141066E+03 0.123E-02 0.13 0.0 T 2 -141.0655895 0.885048E-04 0.536E-02 0.13 1.0 T 3 -141.0656805 -0.909944E-04 0.817E-03 0.13 1.3 T 4 -141.0656825 -0.204451E-05 0.609E-03 0.13 1.7 T 5 -141.0656808 0.169345E-05 0.807E-03 0.13 1.3 T 6 -141.0656832 -0.235190E-05 0.217E-03 0.13 4.8 T 7 -141.0656833 -0.125584E-06 0.343E-04 0.13 30.2 T 8 -141.0656833 -0.263563E-08 0.183E-04 0.13 56.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -138.9378730 Eh change -0.8446875E-05 Eh gradient norm : 0.0005279 Eh/α predicted -0.3591327E-05 ( -57.48%) displ. norm : 0.1056608 α lambda -0.1634551E-04 maximum displ.: 0.0612530 α in ANC's #15, #5, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -141.0656294 -0.141066E+03 0.334E-02 0.13 0.0 T 2 -141.0650276 0.601836E-03 0.139E-01 0.12 1.0 T 3 -141.0656484 -0.620790E-03 0.203E-02 0.14 1.0 T 4 -141.0656537 -0.529081E-05 0.200E-02 0.13 1.0 T 5 -141.0656488 0.485740E-05 0.208E-02 0.13 1.0 T 6 -141.0656651 -0.163284E-04 0.596E-03 0.13 1.7 T 7 -141.0656661 -0.958570E-06 0.850E-04 0.13 12.2 T 8 -141.0656661 -0.748850E-08 0.484E-04 0.13 21.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.034 sec * total energy : -138.9378890 Eh change -0.1599472E-04 Eh gradient norm : 0.0010557 Eh/α predicted -0.8223136E-05 ( -48.59%) displ. norm : 0.0805304 α lambda -0.7407202E-05 maximum displ.: 0.0423315 α in ANC's #15, #5, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -141.0655022 -0.141066E+03 0.237E-02 0.13 0.0 T 2 -141.0652609 0.241367E-03 0.885E-02 0.13 1.0 T 3 -141.0655112 -0.250291E-03 0.142E-02 0.14 1.0 T 4 -141.0655087 0.241307E-05 0.163E-02 0.13 1.0 T 5 -141.0655088 -0.128231E-07 0.144E-02 0.13 1.0 T 6 -141.0655169 -0.818768E-05 0.424E-03 0.13 2.4 T 7 -141.0655175 -0.515774E-06 0.576E-04 0.13 18.0 T 8 -141.0655175 -0.213291E-08 0.296E-04 0.13 35.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.037 sec * total energy : -138.9378969 Eh change -0.7893635E-05 Eh gradient norm : 0.0007620 Eh/α predicted -0.3725302E-05 ( -52.81%) displ. norm : 0.0816123 α lambda -0.6126344E-05 maximum displ.: 0.0398684 α in ANC's #5, #4, #15, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -141.0655518 -0.141066E+03 0.210E-02 0.13 0.0 T 2 -141.0654229 0.128935E-03 0.640E-02 0.13 1.0 T 3 -141.0655567 -0.133855E-03 0.144E-02 0.14 1.0 T 4 -141.0655497 0.701791E-05 0.177E-02 0.13 1.0 T 5 -141.0655538 -0.410523E-05 0.119E-02 0.13 1.0 T 6 -141.0655609 -0.714744E-05 0.336E-03 0.13 3.1 T 7 -141.0655613 -0.338884E-06 0.491E-04 0.13 21.1 T 8 -141.0655613 -0.202715E-08 0.252E-04 0.13 41.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -138.9379038 Eh change -0.6839356E-05 Eh gradient norm : 0.0004255 Eh/α predicted -0.3076560E-05 ( -55.02%) displ. norm : 0.0797028 α lambda -0.5759433E-05 maximum displ.: 0.0422965 α in ANC's #5, #4, #15, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -141.0657099 -0.141066E+03 0.171E-02 0.13 0.0 T 2 -141.0656662 0.436421E-04 0.369E-02 0.13 1.0 T 3 -141.0657097 -0.434558E-04 0.153E-02 0.13 1.0 T 4 -141.0656973 0.124102E-04 0.187E-02 0.13 1.0 T 5 -141.0657098 -0.124802E-04 0.745E-03 0.13 1.4 T 6 -141.0657138 -0.408528E-05 0.189E-03 0.13 5.5 T 7 -141.0657139 -0.101203E-06 0.415E-04 0.13 25.0 T 8 -141.0657139 -0.598922E-08 0.234E-04 0.13 44.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.035 sec * total energy : -138.9379103 Eh change -0.6493096E-05 Eh gradient norm : 0.0004744 Eh/α predicted -0.2888433E-05 ( -55.52%) displ. norm : 0.0824829 α lambda -0.5400364E-05 maximum displ.: 0.0458149 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -141.0658340 -0.141066E+03 0.161E-02 0.13 0.0 T 2 -141.0657873 0.467406E-04 0.387E-02 0.13 1.0 T 3 -141.0658348 -0.475466E-04 0.133E-02 0.13 1.0 T 4 -141.0658292 0.563771E-05 0.157E-02 0.13 1.0 T 5 -141.0658337 -0.446865E-05 0.818E-03 0.13 1.3 T 6 -141.0658373 -0.366282E-05 0.144E-03 0.13 7.2 T 7 -141.0658374 -0.526791E-07 0.445E-04 0.13 23.3 T 8 -141.0658374 -0.490601E-08 0.272E-04 0.13 38.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.037 sec * total energy : -138.9379165 Eh change -0.6213026E-05 Eh gradient norm : 0.0006837 Eh/α predicted -0.2713107E-05 ( -56.33%) displ. norm : 0.0830021 α lambda -0.5034495E-05 maximum displ.: 0.0482648 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -141.0660169 -0.141066E+03 0.136E-02 0.13 0.0 T 2 -141.0659954 0.215792E-04 0.263E-02 0.13 1.0 T 3 -141.0660159 -0.205487E-04 0.132E-02 0.13 1.0 T 4 -141.0660110 0.487745E-05 0.138E-02 0.13 1.0 T 5 -141.0660170 -0.600112E-05 0.593E-03 0.13 1.7 T 6 -141.0660185 -0.148490E-05 0.907E-04 0.13 11.4 T 7 -141.0660185 -0.139054E-07 0.435E-04 0.13 23.8 T 8 -141.0660185 0.508459E-08 0.553E-04 0.13 18.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.041 sec * total energy : -138.9379225 Eh change -0.6028139E-05 Eh gradient norm : 0.0005824 Eh/α predicted -0.2529399E-05 ( -58.04%) displ. norm : 0.0907089 α lambda -0.5200285E-05 maximum displ.: 0.0544569 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -141.0661253 -0.141066E+03 0.149E-02 0.13 0.0 T 2 -141.0660611 0.642194E-04 0.446E-02 0.13 1.0 T 3 -141.0661279 -0.667784E-04 0.939E-03 0.13 1.1 T 4 -141.0661216 0.634215E-05 0.143E-02 0.13 1.0 T 5 -141.0661241 -0.252572E-05 0.103E-02 0.14 1.0 T 6 -141.0661287 -0.464639E-05 0.126E-03 0.13 8.2 T 7 -141.0661288 -0.276705E-07 0.271E-04 0.13 38.2 T 8 -141.0661287 0.617382E-08 0.407E-04 0.13 25.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.036 sec * total energy : -138.9379288 Eh change -0.6335604E-05 Eh gradient norm : 0.0003469 Eh/α predicted -0.2612388E-05 ( -58.77%) displ. norm : 0.0987175 α lambda -0.5302472E-05 maximum displ.: 0.0611428 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -141.0661528 -0.141066E+03 0.145E-02 0.13 0.0 T 2 -141.0661337 0.191185E-04 0.243E-02 0.13 1.0 T 3 -141.0661509 -0.172069E-04 0.151E-02 0.14 1.0 T 4 -141.0661465 0.438768E-05 0.146E-02 0.13 1.0 T 5 -141.0661510 -0.452531E-05 0.890E-03 0.14 1.2 T 6 -141.0661541 -0.313960E-05 0.159E-03 0.13 6.5 T 7 -141.0661542 -0.513200E-07 0.261E-04 0.13 39.7 T 8 -141.0661542 0.516047E-08 0.360E-04 0.13 28.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -138.9379353 Eh change -0.6440722E-05 Eh gradient norm : 0.0003505 Eh/α predicted -0.2664381E-05 ( -58.63%) displ. norm : 0.1076128 α lambda -0.5350937E-05 maximum displ.: 0.0677528 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -141.0661386 -0.141066E+03 0.162E-02 0.13 0.0 T 2 -141.0661140 0.246065E-04 0.275E-02 0.13 1.0 T 3 -141.0661364 -0.224091E-04 0.169E-02 0.14 1.0 T 4 -141.0661337 0.269301E-05 0.152E-02 0.13 1.0 T 5 -141.0661348 -0.113333E-05 0.118E-02 0.14 1.0 T 6 -141.0661404 -0.562465E-05 0.129E-03 0.14 8.1 T 7 -141.0661405 -0.343389E-07 0.279E-04 0.13 37.2 T 8 -141.0661405 0.304382E-08 0.277E-04 0.13 37.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -138.9379419 Eh change -0.6640016E-05 Eh gradient norm : 0.0005001 Eh/α predicted -0.2689920E-05 ( -59.49%) displ. norm : 0.1236999 α lambda -0.5844933E-05 maximum displ.: 0.0784200 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -141.0660474 -0.141066E+03 0.187E-02 0.13 0.0 T 2 -141.0660429 0.449665E-05 0.180E-02 0.14 1.0 T 3 -141.0660445 -0.163933E-05 0.168E-02 0.13 1.0 T 4 -141.0660385 0.599357E-05 0.147E-02 0.14 1.0 T 5 -141.0660469 -0.838376E-05 0.520E-03 0.13 2.0 T 6 -141.0660486 -0.168686E-05 0.193E-03 0.14 5.4 T 7 -141.0660488 -0.145514E-06 0.283E-04 0.13 36.6 T 8 -141.0660488 0.253459E-08 0.265E-04 0.13 39.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -138.9379492 Eh change -0.7296820E-05 Eh gradient norm : 0.0005386 Eh/α predicted -0.2942913E-05 ( -59.67%) displ. norm : 0.1457825 α lambda -0.6644496E-05 maximum displ.: 0.0926837 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -141.0659177 -0.141066E+03 0.232E-02 0.13 0.0 T 2 -141.0658940 0.236158E-04 0.350E-02 0.14 1.0 T 3 -141.0659081 -0.140206E-04 0.250E-02 0.13 1.0 T 4 -141.0658791 0.289215E-04 0.315E-02 0.13 1.0 T 5 -141.0659174 -0.382177E-04 0.673E-03 0.13 1.5 T 6 -141.0659201 -0.275463E-05 0.255E-03 0.14 4.1 T 7 -141.0659204 -0.340942E-06 0.404E-04 0.13 25.7 T 8 -141.0659204 0.221812E-08 0.354E-04 0.13 29.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -138.9379575 Eh change -0.8281312E-05 Eh gradient norm : 0.0004593 Eh/α predicted -0.3354730E-05 ( -59.49%) displ. norm : 0.1792812 α lambda -0.7813892E-05 maximum displ.: 0.1139303 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -141.0657723 -0.141066E+03 0.292E-02 0.13 0.0 T 2 -141.0657098 0.624625E-04 0.540E-02 0.15 1.0 T 3 -141.0657642 -0.543752E-04 0.272E-02 0.13 1.0 T 4 -141.0657231 0.410624E-04 0.351E-02 0.13 1.0 T 5 -141.0657738 -0.506404E-04 0.608E-03 0.13 1.7 T 6 -141.0657777 -0.391547E-05 0.292E-03 0.13 3.6 T 7 -141.0657782 -0.523875E-06 0.591E-04 0.13 17.5 T 8 -141.0657782 -0.110532E-08 0.399E-04 0.13 26.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -138.9379670 Eh change -0.9549693E-05 Eh gradient norm : 0.0003889 Eh/α predicted -0.3963542E-05 ( -58.50%) displ. norm : 0.2206418 α lambda -0.8925102E-05 maximum displ.: 0.1397149 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -141.0656136 -0.141066E+03 0.372E-02 0.13 0.0 T 2 -141.0654243 0.189321E-03 0.893E-02 0.15 1.0 T 3 -141.0656157 -0.191331E-03 0.261E-02 0.13 1.0 T 4 -141.0655376 0.780749E-04 0.392E-02 0.12 1.0 T 5 -141.0656205 -0.829690E-04 0.936E-03 0.13 1.1 T 6 -141.0656263 -0.570302E-05 0.265E-03 0.13 3.9 T 7 -141.0656267 -0.487108E-06 0.929E-04 0.13 11.2 T 8 -141.0656268 -0.131616E-07 0.422E-04 0.13 24.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.043 sec * total energy : -138.9379778 Eh change -0.1076913E-04 Eh gradient norm : 0.0004879 Eh/α predicted -0.4564078E-05 ( -57.62%) displ. norm : 0.2548796 α lambda -0.9425319E-05 maximum displ.: 0.1605387 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -141.0655276 -0.141066E+03 0.410E-02 0.13 0.0 T 2 -141.0653519 0.175635E-03 0.877E-02 0.15 1.0 T 3 -141.0655234 -0.171475E-03 0.324E-02 0.13 1.0 T 4 -141.0654370 0.863677E-04 0.452E-02 0.12 1.0 T 5 -141.0655326 -0.955632E-04 0.101E-02 0.13 1.0 T 6 -141.0655410 -0.840604E-05 0.266E-03 0.13 3.9 T 7 -141.0655416 -0.621592E-06 0.123E-03 0.13 8.4 T 8 -141.0655417 -0.326301E-07 0.541E-04 0.13 19.2 T 9 -141.0655417 -0.405393E-08 0.297E-04 0.13 34.9 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.039 sec * total energy : -138.9379892 Eh change -0.1135797E-04 Eh gradient norm : 0.0006858 Eh/α predicted -0.4852387E-05 ( -57.28%) displ. norm : 0.2860733 α lambda -0.9656528E-05 maximum displ.: 0.1784006 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -141.0655384 -0.141066E+03 0.463E-02 0.13 0.0 T 2 -141.0652717 0.266723E-03 0.107E-01 0.15 1.0 T 3 -141.0655396 -0.267891E-03 0.334E-02 0.13 1.0 T 4 -141.0654223 0.117262E-03 0.506E-02 0.12 1.0 T 5 -141.0655462 -0.123829E-03 0.136E-02 0.13 1.0 T 6 -141.0655570 -0.108633E-04 0.298E-03 0.13 3.5 T 7 -141.0655580 -0.939480E-06 0.150E-03 0.13 6.9 T 8 -141.0655580 -0.385990E-07 0.839E-04 0.13 12.4 T 9 -141.0655580 -0.141625E-07 0.329E-04 0.13 31.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -138.9379987 Eh change -0.9521861E-05 Eh gradient norm : 0.0007134 Eh/α predicted -0.5007704E-05 ( -47.41%) displ. norm : 0.1622384 α lambda -0.6069915E-05 maximum displ.: 0.0964937 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -141.0660132 -0.141066E+03 0.251E-02 0.13 0.0 T 2 -141.0659771 0.360112E-04 0.412E-02 0.14 1.0 T 3 -141.0660043 -0.271751E-04 0.259E-02 0.13 1.0 T 4 -141.0659823 0.219782E-04 0.306E-02 0.13 1.0 T 5 -141.0660146 -0.322497E-04 0.587E-03 0.13 1.8 T 6 -141.0660167 -0.209964E-05 0.166E-03 0.13 6.3 T 7 -141.0660170 -0.302287E-06 0.104E-03 0.13 10.0 T 8 -141.0660170 -0.365251E-07 0.532E-04 0.13 19.5 T 9 -141.0660170 -0.588838E-08 0.242E-04 0.13 42.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.042 sec * total energy : -138.9380056 Eh change -0.6871002E-05 Eh gradient norm : 0.0004590 Eh/α predicted -0.3071507E-05 ( -55.30%) displ. norm : 0.1172602 α lambda -0.4922601E-05 maximum displ.: 0.0628954 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -141.0662312 -0.141066E+03 0.184E-02 0.13 0.0 T 2 -141.0662264 0.481583E-05 0.188E-02 0.13 1.0 T 3 -141.0662269 -0.507490E-06 0.187E-02 0.13 1.0 T 4 -141.0662115 0.153809E-04 0.257E-02 0.13 1.0 T 5 -141.0662321 -0.206207E-04 0.344E-03 0.13 3.0 T 6 -141.0662323 -0.169202E-06 0.139E-03 0.13 7.5 T 7 -141.0662324 -0.158749E-06 0.535E-04 0.13 19.4 T 8 -141.0662325 -0.143658E-07 0.464E-04 0.13 22.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.038 sec * total energy : -138.9380107 Eh change -0.5119120E-05 Eh gradient norm : 0.0002953 Eh/α predicted -0.2477773E-05 ( -51.60%) displ. norm : 0.0564018 α lambda -0.3008657E-05 maximum displ.: 0.0307606 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -141.0663209 -0.141066E+03 0.102E-02 0.13 0.0 T 2 -141.0663194 0.143453E-05 0.961E-03 0.13 1.1 T 3 -141.0663137 0.573725E-05 0.164E-02 0.13 1.0 T 4 -141.0663196 -0.591995E-05 0.113E-02 0.13 1.0 T 5 -141.0663211 -0.142958E-05 0.149E-03 0.13 7.0 T 6 -141.0663211 -0.272204E-07 0.810E-04 0.13 12.8 T 7 -141.0663211 -0.233650E-07 0.328E-04 0.13 31.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.036 sec * total energy : -138.9380139 Eh change -0.3251378E-05 Eh gradient norm : 0.0003790 Eh/α predicted -0.1509879E-05 ( -53.56%) displ. norm : 0.0453627 α lambda -0.2625125E-05 maximum displ.: 0.0214292 α in ANC's #1, #7, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 62 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0220032 Eh -13.8072 kcal/mol total RMSD : 0.9166947 a0 0.4851 Å total power (kW/mol): -0.9317635 (step) -5.2936 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.913 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.239 sec ( 2.186%) ANC generation ... 0 min, 0.023 sec ( 0.213%) coordinate transformation ... 0 min, 0.004 sec ( 0.036%) single point calculation ... 0 min, 10.605 sec ( 97.178%) optimization log ... 0 min, 0.018 sec ( 0.167%) hessian update ... 0 min, 0.006 sec ( 0.053%) rational function ... 0 min, 0.010 sec ( 0.090%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -2.44843075651944 4.62148942772373 6.98432807269473 Mo -2.06380452575948 2.87571865477921 6.20869364706037 N -2.46836129510040 1.51242411358207 7.49210908246051 C -1.61023826257889 1.24265507681172 8.63291987573823 C -0.80285649489040 2.50921051721735 8.92087096673060 N -0.42756062727138 3.13548752353479 7.63859874785010 C -0.18610462769343 4.57902446457921 7.81554777324600 C -1.52899017525872 5.29262960985098 7.88206578632719 C 0.78443386858978 2.51508655913343 7.07748517457937 C 0.79437599128359 2.78840505215107 5.56708250095227 N -0.53654987186365 2.51074323305265 5.05766746707633 H -1.40702842160947 6.34840634920777 7.60381622509368 H -1.93430901055100 5.27501681052936 8.90711234493601 H 0.36357783689108 4.94379941577694 6.94448319510598 H 0.41096996943768 4.76755467364736 8.71426036821788 H 1.55575608561835 2.16193030279209 5.09173235005934 H 1.05902199711323 3.83346850199330 5.36023105848260 H 0.73205681925272 1.43550537578597 7.24212345629985 H 1.68651163211249 2.90406843910745 7.56206617659118 H -2.19754092962750 0.97457239460882 9.51944106438086 H -0.94845085307810 0.38853513821280 8.41063773001071 H -1.43818447990792 3.21083525564855 9.46968333418624 H 0.08493277793705 2.28992002812512 9.52394189236980 C -3.77724385642086 5.17222539667492 7.11219013731390 C -4.78183536911339 4.23403366626837 6.53149015549931 C -5.82024023958282 4.62594608289192 5.77571714456658 C -6.72399188787580 3.70726551553943 5.11855607531524 N -6.17317453772501 2.58477090831838 4.63930226253168 C -6.93474619486720 1.77623418402057 3.90238090395919 N -8.18373520574662 1.94563368082775 3.58224675245211 C -8.80482138322593 3.04023110008943 4.09090940756198 C -10.16456421416165 3.25205858479570 3.80831590849354 C -10.80989215336950 4.34352724748662 4.33044272207013 C -10.12771430334662 5.25386085135503 5.14910742319346 C -8.79717645423447 5.07990203227834 5.43115077551333 C -8.10289193620009 3.97883980518842 4.89875004851580 C -0.61593895097756 1.37691211612782 4.15010156695416 C -1.14189284600951 0.18725789847639 4.90466199944450 C -2.08136860836276 -0.69944366160356 4.54310237174508 C -2.91964496872194 -0.70700358593821 3.35750416181831 N -3.31643721251938 0.45733768653132 2.84637153092954 C -4.16011031836814 0.44013919820147 1.81003547182576 N -4.67295281406891 -0.60206190283203 1.23151820810967 C -4.28728692542681 -1.81506804247345 1.69722581286830 C -4.80688741180825 -2.97365829103577 1.09325288568450 C -4.40505744266873 -4.20895673219716 1.52848112015712 C -3.47170803576102 -4.32897520057752 2.56860096073873 C -2.95752715351805 -3.21728668218148 3.18339521543280 C -3.36452680736255 -1.93155176801128 2.77726113983721 C -3.57313021452969 0.58678787475124 7.36147868843509 C -4.75673671041905 1.03650415302147 8.16109027553267 C -6.04618863507353 0.85164564300174 7.85592867580444 C -6.56471280218910 0.12460854151967 6.71161270884779 N -5.72784887717384 -0.64694101342057 6.03002833251134 C -6.22392519543377 -1.38714793849028 5.03907192161112 N -7.46398283753777 -1.47214020690894 4.65731642337520 C -8.35038374006978 -0.66901158137772 5.28848576366455 C -9.69690407421297 -0.69067851441072 4.87766694901409 C -10.60535517761528 0.13847354182300 5.47416817699255 C -10.20490994845093 1.01566429186539 6.49346733842762 C -8.90522180893598 1.04849967164895 6.92132960855378 C -7.94319046163974 0.19730745279955 6.34358322899180 H -3.84563062123335 6.15409690030710 6.62095067847638 H -4.01380195151142 5.32346006075103 8.18071343257320 H -4.70145677704004 3.19469387643253 6.84102424726949 H -5.99345720699412 5.67878583945575 5.59788279032913 H -6.43837399248936 0.90075570250296 3.50165754766968 H -10.66890668272551 2.53183431644744 3.18454404971163 H -11.85545743582581 4.50388716119236 4.11576795450821 H -10.65940844456026 6.09884740422402 5.55885305976850 H -8.27657913450080 5.77647139341978 6.06960075409372 H 0.38350460611569 1.12223399335050 3.76678185045927 H -1.23989370436312 1.60781275776108 3.28035079179090 H -0.58563836014485 -0.02361847114407 5.81273114156172 H -2.24599422336886 -1.54707793180810 5.19378604819632 H -4.45405238222304 1.41157986596477 1.42641043774802 H -5.51177522047787 -2.84984167923381 0.28687675484341 H -4.80097903519616 -5.09964560781110 1.06542305880061 H -3.15618888600680 -5.31139876245746 2.88456108786590 H -2.23063987251810 -3.32604560162166 3.97243272910186 H -3.28346080888548 -0.42288412783870 7.69039654078662 H -3.87039194303835 0.49929507924515 6.30647543359637 H -4.51631857073292 1.59749411835841 9.05721463215153 H -6.79211188921956 1.26172383237289 8.51974744982878 H -5.50653425936725 -2.00577507722590 4.51124002592381 H -9.96808791657426 -1.36042277357745 4.07741774734175 H -11.63713646397734 0.13114543826112 5.15802583467264 H -10.93382850905570 1.67398119848232 6.94096833783163 H -8.61847930434539 1.74345870135251 7.69529210655049 N -3.41769536382013 2.72740587668533 4.41696076226504 H -3.28733068437016 3.52785414658064 3.79468188870114 H -4.44694747714046 2.67451853737124 4.59668097152732 H -3.25271441620169 1.88085591030440 3.82754130931069 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9487 N1-C8=1.4497 N1-C24=1.4441 Mo2-N1=1.9487 Mo2-N3=1.9156 Mo2-N6=2.1885 Mo2-N11=1.9469 Mo2-N90=2.2506 N3-Mo2=1.9156 N3-C4=1.4528 N3-C50=1.4472 C4-N3=1.4528 C4-C5=1.5294 C4-H20=1.0967 C4-H21=1.1031 C5-C4=1.5294 C5-N6=1.4756 C5-H22=1.0941 C5-H23=1.0954 N6-Mo2=2.1885 N6-C5=1.4756 N6-C7=1.4742 N6-C9=1.4726 C7-N6=1.4742 C7-C8=1.5222 C7-H14=1.0927 C7-H15=1.0953 C8-N1=1.4497 C8-C7=1.5222 C8-H12=1.0986 C8-H13=1.1024 C9-N6=1.4726 C9-C10=1.5350 C9-H18=1.0933 C9-H19=1.0954 C10-C9=1.5350 C10-N11=1.4519 C10-H16=1.0946 C10-H17=1.0977 N11-Mo2=1.9469 N11-C10=1.4519 N11-C37=1.4545 H12-C8=1.0986 H13-C8=1.1024 H14-C7=1.0927 H15-C7=1.0953 H16-C10=1.0946 H17-C10=1.0977 H18-C9=1.0933 H19-C9=1.0954 H20-C4=1.0967 H21-C4=1.1031 H22-C5=1.0941 H23-C5=1.0954 C24-N1=1.4441 C24-C25=1.4922 C24-H63=1.1000 C24-H64=1.1048 C25-C24=1.4922 C25-C26=1.3428 C25-H65=1.0874 C26-C25=1.3428 C26-C27=1.4466 C26-H66=1.0817 C27-C26=1.4466 C27-N28=1.3391 C27-C36=1.4225 N28-C27=1.3391 N28-C29=1.3330 C29-N28=1.3330 C29-N30=1.3004 C29-H67=1.0832 N30-C29=1.3004 N30-C31=1.3574 C31-N30=1.3574 C31-C32=1.4049 C31-C36=1.4235 C32-C31=1.4049 C32-C33=1.3713 C32-H68=1.0780 C33-C32=1.3713 C33-C34=1.4015 C33-H69=1.0794 C34-C33=1.4015 C34-C35=1.3712 C34-H70=1.0792 C35-C34=1.3712 C35-C36=1.4063 C35-H71=1.0788 C36-C27=1.4225 C36-C31=1.4235 C36-C35=1.4063 C37-N11=1.4545 C37-C38=1.5038 C37-H72=1.1003 C37-H73=1.0950 C38-C37=1.5038 C38-C39=1.3415 C38-H74=1.0856 C39-C38=1.3415 C39-C40=1.4520 C39-H75=1.0812 C40-C39=1.4520 C40-N41=1.3321 C40-C49=1.4262 N41-C40=1.3321 N41-C42=1.3364 C42-N41=1.3364 C42-N43=1.2976 C42-H76=1.0850 N43-C42=1.2976 N43-C44=1.3554 C44-N43=1.3554 C44-C45=1.4061 C44-C49=1.4253 C45-C44=1.4061 C45-C46=1.3700 C45-H77=1.0782 C46-C45=1.3700 C46-C47=1.4026 C46-H78=1.0791 C47-C46=1.4026 C47-C48=1.3705 C47-H79=1.0791 C48-C47=1.3705 C48-C49=1.4084 C48-H80=1.0783 C49-C40=1.4262 C49-C44=1.4253 C49-C48=1.4084 C50-N3=1.4472 C50-C51=1.4975 C50-H81=1.1007 C50-H82=1.0996 C51-C50=1.4975 C51-C52=1.3379 C51-H83=1.0842 C52-C51=1.3379 C52-C53=1.4515 C52-H84=1.0795 C53-C52=1.4515 C53-N54=1.3267 C53-C62=1.4286 N54-C53=1.3267 N54-C55=1.3327 C55-N54=1.3327 C55-N56=1.3003 C55-H85=1.0844 N56-C55=1.3003 N56-C57=1.3524 C57-N56=1.3524 C57-C58=1.4080 C57-C62=1.4246 C58-C57=1.4080 C58-C59=1.3670 C58-H86=1.0782 C59-C58=1.3670 C59-C60=1.4031 C59-H87=1.0792 C60-C59=1.4031 C60-C61=1.3687 C60-H88=1.0793 C61-C60=1.3687 C61-C62=1.4085 C61-H89=1.0790 C62-C53=1.4286 C62-C57=1.4246 C62-C61=1.4085 H63-C24=1.1000 H64-C24=1.1048 H65-C25=1.0874 H66-C26=1.0817 H67-C29=1.0832 H68-C32=1.0780 H69-C33=1.0794 H70-C34=1.0792 H71-C35=1.0788 H72-C37=1.1003 H73-C37=1.0950 H74-C38=1.0856 H75-C39=1.0812 H76-C42=1.0850 H77-C45=1.0782 H78-C46=1.0791 H79-C47=1.0791 H80-C48=1.0783 H81-C50=1.1007 H82-C50=1.0996 H83-C51=1.0842 H84-C52=1.0795 H85-C55=1.0844 H86-C58=1.0782 H87-C59=1.0792 H88-C60=1.0793 H89-C61=1.0790 N90-Mo2=2.2506 N90-H91=1.0222 N90-H92=1.0462 N90-H93=1.0446 H91-N90=1.0222 H92-N90=1.0462 H93-N90=1.0446 C H Rav=1.0887 sigma=0.0090 Rmin=1.0780 Rmax=1.1048 39 C C Rav=1.4203 sigma=0.0530 Rmin=1.3379 Rmax=1.5350 33 N H Rav=1.0377 sigma=0.0109 Rmin=1.0222 Rmax=1.0462 3 N C Rav=1.3851 sigma=0.0655 Rmin=1.2976 Rmax=1.4756 21 Mo N Rav=2.0501 sigma=0.1403 Rmin=1.9156 Rmax=2.2506 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.41 C24-N1-Mo2=123.95 C24-N1-C8=110.62 N3-Mo2-N1=109.22 N6-Mo2-N1= 77.36 N6-Mo2-N3= 78.73 N11-Mo2-N1=123.92 N11-Mo2-N3=115.36 N11-Mo2-N6= 79.75 N90-Mo2-N1=104.90 N90-Mo2-N3=111.07 N90-Mo2-N6=167.89 N90-Mo2-N11= 89.36 C4-N3-Mo2=122.24 C50-N3-Mo2=123.78 C50-N3-C4=113.77 C5-C4-N3=107.81 H20-C4-N3=111.34 H20-C4-C5=109.45 H21-C4-N3=109.87 H21-C4-C5=111.25 H21-C4-H20=107.15 N6-C5-C4=108.79 H22-C5-C4=108.60 H22-C5-N6=108.14 H23-C5-C4=111.45 H23-C5-N6=110.93 H23-C5-H22=108.83 C5-N6-Mo2=109.10 C7-N6-Mo2=108.49 C7-N6-C5=110.67 C9-N6-Mo2=108.44 C9-N6-C5=111.20 C9-N6-C7=108.87 C8-C7-N6=108.65 H14-C7-N6=108.28 H14-C7-C8=108.79 H15-C7-N6=110.87 H15-C7-C8=111.37 H15-C7-H14=108.81 C7-C8-N1=108.39 H12-C8-N1=111.01 H12-C8-C7=109.97 H13-C8-N1=109.59 H13-C8-C7=110.95 H13-C8-H12=106.96 C10-C9-N6=107.77 H18-C9-N6=108.61 H18-C9-C10=108.92 H19-C9-N6=111.08 H19-C9-C10=111.51 H19-C9-H18=108.87 N11-C10-C9=107.77 H16-C10-C9=109.26 H16-C10-N11=112.07 H17-C10-C9=110.89 H17-C10-N11=109.69 H17-C10-H16=107.18 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 80.76 N3-Mo2-N1-C24=282.25 N6-Mo2-N1-C8= 7.64 N6-Mo2-N1-C24=209.12 N11-Mo2-N1-C8=299.39 N11-Mo2-N1-C24=140.87 N90-Mo2-N1-C8=199.89 N90-Mo2-N1-C24= 41.37 C4-N3-Mo2-N1=284.89 C4-N3-Mo2-N6=357.09 C4-N3-Mo2-N11= 69.92 C4-N3-Mo2-N90=169.67 C50-N3-Mo2-N1=110.53 C50-N3-Mo2-N6=182.72 C50-N3-Mo2-N11=255.55 C50-N3-Mo2-N90=355.30 C5-C4-N3-Mo2= 23.59 C5-C4-N3-C50=198.47 H20-C4-N3-Mo2=143.65 H20-C4-N3-C50=318.54 H21-C4-N3-Mo2=262.20 H21-C4-N3-C50= 77.08 N6-C5-C4-N3=321.93 N6-C5-C4-H20=200.68 N6-C5-C4-H21= 82.46 H22-C5-C4-N3= 79.42 H22-C5-C4-H20=318.17 H22-C5-C4-H21=199.95 H23-C5-C4-N3=199.30 H23-C5-C4-H20= 78.05 H23-C5-C4-H21=319.83 C5-N6-Mo2-N1= 93.47 C5-N6-Mo2-N3=340.59 C5-N6-Mo2-N11=221.91 C5-N6-Mo2-N90=195.65 C7-N6-Mo2-N1=332.83 C7-N6-Mo2-N3=219.95 C7-N6-Mo2-N11=101.28 C7-N6-Mo2-N90= 75.02 C9-N6-Mo2-N1=214.73 C9-N6-Mo2-N3=101.85 C9-N6-Mo2-N11=343.17 C9-N6-Mo2-N90=316.91 Mo2-N6-C5-C4= 36.25 Mo2-N6-C5-H22=278.47 Mo2-N6-C5-H23=159.19 C7-N6-C5-C4=155.54 C7-N6-C5-H22= 37.76 C7-N6-C5-H23=278.48 C9-N6-C5-C4=276.68 C9-N6-C5-H22=158.90 C9-N6-C5-H23= 39.62 C8-C7-N6-Mo2= 41.13 C8-C7-N6-C5=281.47 C8-C7-N6-C9=158.96 H14-C7-N6-Mo2=283.13 H14-C7-N6-C5=163.46 H14-C7-N6-C9= 40.96 H15-C7-N6-Mo2=163.83 H15-C7-N6-C5= 44.17 H15-C7-N6-C9=281.66 C7-C8-N1-Mo2= 12.99 C7-C8-N1-C24=174.05 H12-C8-N1-Mo2=133.86 H12-C8-N1-C24=294.92 H13-C8-N1-Mo2=251.78 H13-C8-N1-C24= 52.84 N1-C8-C7-N6=324.54 N1-C8-C7-H14= 82.22 N1-C8-C7-H15=202.14 H12-C8-C7-N6=203.03 H12-C8-C7-H14=320.70 H12-C8-C7-H15= 80.63 H13-C8-C7-N6= 84.90 H13-C8-C7-H14=202.58 H13-C8-C7-H15=322.50 C10-C9-N6-Mo2= 37.83 C10-C9-N6-C5=157.79 C10-C9-N6-C7=279.97 H18-C9-N6-Mo2=279.97 H18-C9-N6-C5= 39.93 H18-C9-N6-C7=162.11 H19-C9-N6-Mo2=160.26 H19-C9-N6-C5=280.22 H19-C9-N6-C7= 42.40 N11-C10-C9-N6=314.30 N11-C10-C9-H18= 71.96 N11-C10-C9-H19=192.14 H16-C10-C9-N6=192.29 H16-C10-C9-H18=309.95 H16-C10-C9-H19= 70.13 H17-C10-C9-N6= 74.37 H17-C10-C9-H18=192.03 H17-C10-C9-H19=312.21 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 251 : : # shells 145 : : # electrons 258 : : 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 -141.0663211 -0.141066E+03 0.195E-04 0.13 0.0 T 2 -141.0663211 0.340040E-07 0.110E-03 0.13 9.5 T 3 -141.0663211 -0.349644E-07 0.991E-05 0.13 104.6 T 4 -141.0663211 -0.419362E-09 0.518E-05 0.13 200.1 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7332464 -19.9527 ... ... ... ... 124 2.0000 -0.4106221 -11.1736 125 2.0000 -0.4039564 -10.9922 126 2.0000 -0.4002260 -10.8907 127 2.0000 -0.3972553 -10.8099 128 2.0000 -0.3938965 -10.7185 129 1.0000 -0.3609220 -9.8212 130 0.9269 -0.3378565 -9.1935 (HOMO) 131 0.0726 -0.3330227 -9.0620 (LUMO) 132 0.0004 -0.3280911 -8.9278 133 0.0000 -0.3250607 -8.8454 134 -0.2856494 -7.7729 135 -0.2812832 -7.6541 ... ... ... 251 1.8883032 51.3833 ------------------------------------------------------------- HL-Gap 0.0048338 Eh 0.1315 eV Fermi-level -0.3564189 Eh -9.6987 eV transition dipole moment (au) for excitation: 129 130 X Y Z 0.1141 -0.4021 -0.2598 total (au/Debye): 0.492 1.251 dE (eV) : 0.628 oscillator strength : 0.52676E-02 SCC (total) 0 d, 0 h, 0 min, 0.129 sec SCC setup ... 0 min, 0.002 sec ( 1.399%) Dispersion ... 0 min, 0.002 sec ( 1.272%) classical contributions ... 0 min, 0.000 sec ( 0.149%) integral evaluation ... 0 min, 0.008 sec ( 6.199%) iterations ... 0 min, 0.048 sec ( 37.523%) molecular gradient ... 0 min, 0.036 sec ( 28.093%) printout ... 0 min, 0.033 sec ( 25.314%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.938013940030 Eh :: :: total w/o Gsasa/hb -138.897106649385 Eh :: :: gradient norm 0.000380779003 Eh/a0 :: :: HOMO-LUMO gap 0.131534511442 eV :: ::.................................................:: :: SCC energy -141.066321105869 Eh :: :: -> isotropic ES 0.184806705085 Eh :: :: -> anisotropic ES -0.010719362012 Eh :: :: -> anisotropic XC 0.104169517578 Eh :: :: -> dispersion -0.147687163274 Eh :: :: -> Gsolv -0.098363111340 Eh :: :: -> Gelec -0.057455820695 Eh :: :: -> Gsasa -0.045431170516 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.120685582131 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000884 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00038 estimated CPU time 38.46 min estimated wall time 3.50 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.28 15.19 17.69 21.05 26.43 33.69 eigval : 36.18 46.46 52.08 59.83 62.39 64.58 eigval : 68.67 71.84 82.63 84.73 92.09 105.11 eigval : 108.77 118.12 146.85 150.74 162.79 164.64 eigval : 168.34 172.31 174.32 183.87 189.55 199.90 eigval : 202.67 210.57 217.24 249.28 254.61 263.89 eigval : 264.40 266.79 269.79 283.86 295.64 306.80 eigval : 309.45 320.01 356.20 363.43 369.38 375.04 eigval : 377.02 385.94 389.73 395.41 400.79 410.70 eigval : 417.80 421.27 428.30 430.95 436.89 441.87 eigval : 448.48 462.58 471.65 479.01 496.21 499.22 eigval : 507.49 509.95 517.38 524.92 528.11 537.24 eigval : 541.43 549.48 556.13 571.96 583.25 591.24 eigval : 603.04 612.66 615.13 630.48 634.84 650.44 eigval : 658.23 668.91 714.13 732.15 733.14 747.92 eigval : 761.67 764.74 765.25 769.09 771.20 774.92 eigval : 784.18 788.23 789.53 800.00 805.41 808.36 eigval : 809.39 858.81 861.90 872.45 873.22 876.02 eigval : 885.16 888.49 894.18 895.51 902.55 903.92 eigval : 909.40 910.21 914.28 915.49 917.03 920.43 eigval : 922.40 927.23 928.31 932.68 933.97 934.06 eigval : 952.34 979.26 981.00 1002.62 1011.81 1022.99 eigval : 1037.12 1037.32 1040.41 1044.63 1048.51 1058.39 eigval : 1068.03 1069.56 1072.44 1072.69 1084.84 1089.44 eigval : 1097.43 1110.12 1114.72 1131.82 1137.86 1142.38 eigval : 1143.51 1144.23 1145.52 1160.61 1173.54 1174.21 eigval : 1176.67 1182.18 1184.61 1186.41 1198.21 1198.68 eigval : 1204.05 1208.81 1209.65 1213.42 1215.97 1223.56 eigval : 1227.11 1228.48 1230.24 1233.06 1237.09 1240.69 eigval : 1246.54 1258.95 1260.84 1263.33 1275.53 1276.67 eigval : 1289.25 1294.39 1295.45 1307.41 1307.76 1311.16 eigval : 1318.14 1326.97 1328.28 1329.81 1330.57 1334.83 eigval : 1337.50 1343.02 1351.45 1361.25 1370.70 1373.92 eigval : 1378.63 1379.27 1383.71 1392.49 1417.15 1421.56 eigval : 1429.04 1435.20 1436.21 1442.79 1445.79 1449.24 eigval : 1454.85 1456.02 1459.28 1472.40 1479.44 1480.47 eigval : 1481.35 1494.08 1512.36 1515.12 1525.04 1532.31 eigval : 1535.99 1542.21 1550.65 1588.92 1591.67 1601.63 eigval : 1608.53 1621.94 1640.79 2807.89 2817.65 2828.74 eigval : 2835.86 2855.41 2868.92 2874.28 2885.54 2892.99 eigval : 2895.10 2918.64 2934.24 2936.06 2938.85 2940.70 eigval : 2943.58 2948.18 2959.98 2966.89 2974.72 2982.84 eigval : 3016.29 3021.34 3031.05 3036.86 3043.20 3062.46 eigval : 3072.39 3086.53 3089.12 3092.23 3092.31 3093.81 eigval : 3095.56 3098.48 3102.14 3103.21 3107.08 3113.27 eigval : 3113.93 3115.12 3322.99 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7332460 -19.9526 ... ... ... ... 118 2.0000 -0.4361243 -11.8675 119 2.0000 -0.4310060 -11.7283 120 2.0000 -0.4302976 -11.7090 121 2.0000 -0.4283880 -11.6570 122 2.0000 -0.4239343 -11.5358 123 2.0000 -0.4219178 -11.4810 124 2.0000 -0.4106217 -11.1736 125 2.0000 -0.4039563 -10.9922 126 2.0000 -0.4002260 -10.8907 127 2.0000 -0.3972551 -10.8099 128 2.0000 -0.3938963 -10.7185 129 1.0000 -0.3609214 -9.8212 130 0.9269 -0.3378562 -9.1935 (HOMO) 131 0.0726 -0.3330227 -9.0620 (LUMO) 132 0.0004 -0.3280910 -8.9278 133 0.0000 -0.3250606 -8.8453 134 -0.2856494 -7.7729 135 -0.2812833 -7.6541 136 -0.2784735 -7.5776 137 -0.2691315 -7.3234 138 -0.2650861 -7.2134 139 -0.2609707 -7.1014 140 -0.2423516 -6.5947 141 -0.2362207 -6.4279 ... ... ... 251 1.8883038 51.3834 ------------------------------------------------------------- HL-Gap 0.0048335 Eh 0.1315 eV Fermi-level -0.3564186 Eh -9.6986 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.227 25.964 7.568 2 42 Mo 5.072 0.366 372.684 39.706 3 7 N 2.679 -0.236 26.171 7.598 4 6 C 3.846 -0.006 20.645 6.463 5 6 C 3.825 -0.030 21.086 6.534 6 7 N 3.545 -0.093 23.047 7.130 7 6 C 3.839 -0.030 21.086 6.532 8 6 C 3.838 -0.006 20.652 6.465 9 6 C 3.838 -0.030 21.077 6.531 10 6 C 3.865 -0.006 20.637 6.460 11 7 N 2.679 -0.244 26.369 7.627 12 1 H 0.923 0.076 2.026 2.226 13 1 H 0.923 0.067 2.119 2.277 14 1 H 0.924 0.098 1.801 2.099 15 1 H 0.924 0.098 1.803 2.100 16 1 H 0.924 0.073 2.050 2.239 17 1 H 0.924 0.072 2.065 2.247 18 1 H 0.924 0.094 1.842 2.122 19 1 H 0.924 0.096 1.821 2.110 20 1 H 0.924 0.081 1.972 2.196 21 1 H 0.923 0.066 2.129 2.282 22 1 H 0.924 0.101 1.779 2.086 23 1 H 0.924 0.099 1.792 2.093 24 6 C 3.830 0.003 20.500 6.442 25 6 C 2.945 -0.044 29.104 8.848 26 6 C 2.902 -0.065 29.626 8.925 27 6 C 2.953 0.096 25.859 8.341 28 7 N 1.845 -0.326 29.299 8.022 29 6 C 2.884 0.163 24.486 8.112 30 7 N 1.837 -0.307 28.806 7.954 31 6 C 2.987 0.102 25.729 8.320 32 6 C 2.918 -0.045 29.122 8.849 33 6 C 2.917 -0.020 28.516 8.757 34 6 C 2.916 -0.026 28.650 8.777 35 6 C 2.914 -0.039 28.974 8.827 36 6 C 2.978 -0.023 28.575 8.769 37 6 C 3.866 0.003 20.495 6.438 38 6 C 2.918 -0.035 28.873 8.811 39 6 C 2.896 -0.060 29.490 8.904 40 6 C 2.948 0.107 25.634 8.304 41 7 N 1.841 -0.307 28.814 7.955 42 6 C 2.887 0.152 24.705 8.149 43 7 N 1.837 -0.283 28.191 7.868 44 6 C 2.990 0.104 25.701 8.316 45 6 C 2.918 -0.041 29.026 8.835 46 6 C 2.916 -0.018 28.450 8.747 47 6 C 2.916 -0.024 28.592 8.768 48 6 C 2.913 -0.039 28.970 8.826 49 6 C 2.978 -0.021 28.534 8.762 50 6 C 3.837 -0.003 20.599 6.457 51 6 C 2.891 -0.029 28.718 8.786 52 6 C 2.899 -0.061 29.511 8.907 53 6 C 2.957 0.113 25.509 8.284 54 7 N 1.839 -0.297 28.546 7.918 55 6 C 2.897 0.158 24.574 8.128 56 7 N 1.838 -0.286 28.268 7.879 57 6 C 2.993 0.111 25.545 8.291 58 6 C 2.919 -0.040 28.985 8.829 59 6 C 2.917 -0.020 28.495 8.754 60 6 C 2.917 -0.027 28.677 8.781 61 6 C 2.914 -0.042 29.038 8.836 62 6 C 2.977 -0.020 28.509 8.758 63 1 H 0.923 0.066 2.128 2.281 64 1 H 0.922 0.076 2.023 2.225 65 1 H 0.925 0.078 2.001 2.212 66 1 H 0.925 0.073 2.058 2.243 67 1 H 0.925 0.019 2.752 2.594 68 1 H 0.926 0.056 2.244 2.343 69 1 H 0.926 0.061 2.185 2.311 70 1 H 0.926 0.062 2.178 2.308 71 1 H 0.926 0.057 2.240 2.340 72 1 H 0.923 0.072 2.062 2.246 73 1 H 0.924 0.057 2.233 2.337 74 1 H 0.925 0.087 1.904 2.158 75 1 H 0.926 0.075 2.029 2.228 76 1 H 0.925 0.016 2.802 2.618 77 1 H 0.926 0.063 2.165 2.301 78 1 H 0.926 0.065 2.144 2.290 79 1 H 0.926 0.065 2.139 2.287 80 1 H 0.926 0.061 2.193 2.316 81 1 H 0.923 0.079 1.995 2.209 82 1 H 0.923 0.084 1.936 2.176 83 1 H 0.925 0.084 1.935 2.175 84 1 H 0.926 0.065 2.144 2.290 85 1 H 0.925 0.017 2.782 2.608 86 1 H 0.926 0.063 2.162 2.299 87 1 H 0.926 0.063 2.159 2.298 88 1 H 0.926 0.059 2.212 2.326 89 1 H 0.926 0.048 2.341 2.393 90 7 N 3.365 -0.383 29.892 8.120 91 1 H 0.860 0.191 1.156 1.684 92 1 H 0.860 0.239 0.926 1.508 93 1 H 0.860 0.240 0.923 1.505 Mol. C6AA /au·bohr⁶ : 112242.412099 Mol. C8AA /au·bohr⁸ : 3066850.584614 Mol. α(0) /au : 536.152656 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 3.306 -- 2 Mo 1.116 24 C 0.999 8 C 0.997 2 42 Mo 5.687 -- 3 N 1.117 1 N 1.116 11 N 1.082 90 N 0.551 6 N 0.510 25 C 0.115 3 7 N 3.350 -- 2 Mo 1.117 50 C 0.992 4 C 0.988 4 6 C 3.975 -- 5 C 0.988 3 N 0.988 20 H 0.955 21 H 0.940 5 6 C 3.956 -- 4 C 0.988 23 H 0.960 6 N 0.958 22 H 0.944 6 7 N 3.530 -- 9 C 0.962 7 C 0.959 5 C 0.958 2 Mo 0.510 7 6 C 3.956 -- 8 C 0.991 15 H 0.960 6 N 0.959 14 H 0.942 8 6 C 3.974 -- 1 N 0.997 7 C 0.991 12 H 0.952 13 H 0.943 9 6 C 3.950 -- 10 C 0.976 6 N 0.962 19 H 0.959 18 H 0.947 10 6 C 3.975 -- 11 N 1.001 9 C 0.976 16 H 0.958 17 H 0.942 11 7 N 3.272 -- 2 Mo 1.082 10 C 1.001 37 C 0.989 12 1 H 0.989 -- 8 C 0.952 13 1 H 0.991 -- 8 C 0.943 14 1 H 0.990 -- 7 C 0.942 15 1 H 0.989 -- 7 C 0.960 16 1 H 0.994 -- 10 C 0.958 17 1 H 0.990 -- 10 C 0.942 18 1 H 0.991 -- 9 C 0.947 19 1 H 0.989 -- 9 C 0.959 20 1 H 0.992 -- 4 C 0.955 21 1 H 0.993 -- 4 C 0.940 22 1 H 0.989 -- 5 C 0.944 23 1 H 0.989 -- 5 C 0.960 24 6 C 3.976 -- 25 C 1.011 1 N 0.999 63 H 0.946 64 H 0.926 25 6 C 3.924 -- 26 C 1.757 24 C 1.011 65 H 0.897 2 Mo 0.115 26 6 C 3.953 -- 25 C 1.757 27 C 1.118 66 H 0.946 27 6 C 3.913 -- 28 N 1.364 36 C 1.228 26 C 1.118 28 7 N 3.088 -- 27 C 1.364 29 C 1.344 29 6 C 3.963 -- 30 N 1.518 28 N 1.344 67 H 0.953 30 7 N 2.993 -- 29 C 1.518 31 C 1.248 31 6 C 3.964 -- 32 C 1.290 30 N 1.248 36 C 1.237 32 6 C 3.970 -- 33 C 1.530 31 C 1.290 68 H 0.967 35 C 0.110 33 6 C 3.968 -- 32 C 1.530 34 C 1.337 69 H 0.968 34 6 C 3.973 -- 35 C 1.532 33 C 1.337 70 H 0.968 35 6 C 3.965 -- 34 C 1.532 36 C 1.295 71 H 0.965 32 C 0.110 36 6 C 3.981 -- 35 C 1.295 31 C 1.237 27 C 1.228 37 6 C 3.978 -- 38 C 0.996 11 N 0.989 72 H 0.938 73 H 0.937 38 6 C 3.937 -- 39 C 1.777 37 C 0.996 74 H 0.936 39 6 C 3.969 -- 38 C 1.777 40 C 1.102 75 H 0.948 40 6 C 3.926 -- 41 N 1.392 49 C 1.228 39 C 1.102 41 7 N 3.105 -- 40 C 1.392 42 C 1.329 42 6 C 3.968 -- 43 N 1.533 41 N 1.329 76 H 0.956 43 7 N 3.021 -- 42 C 1.533 44 C 1.255 44 6 C 3.968 -- 45 C 1.286 43 N 1.255 49 C 1.234 45 6 C 3.975 -- 46 C 1.538 44 C 1.286 77 H 0.966 48 C 0.112 46 6 C 3.974 -- 45 C 1.538 47 C 1.330 78 H 0.968 47 6 C 3.975 -- 48 C 1.539 46 C 1.330 79 H 0.968 48 6 C 3.974 -- 47 C 1.539 49 C 1.291 80 H 0.962 45 C 0.112 49 6 C 3.983 -- 48 C 1.291 44 C 1.234 40 C 1.228 50 6 C 3.976 -- 51 C 1.016 3 N 0.992 81 H 0.929 82 H 0.902 51 6 C 3.961 -- 52 C 1.802 50 C 1.016 83 H 0.950 52 6 C 3.983 -- 51 C 1.802 53 C 1.111 84 H 0.956 53 6 C 3.963 -- 54 N 1.424 62 C 1.223 52 C 1.111 54 7 N 3.049 -- 53 C 1.424 55 C 1.342 55 6 C 3.972 -- 56 N 1.525 54 N 1.342 85 H 0.954 56 7 N 3.048 -- 55 C 1.525 57 C 1.268 57 6 C 3.975 -- 58 C 1.273 56 N 1.268 62 C 1.238 58 6 C 3.983 -- 59 C 1.553 57 C 1.273 86 H 0.966 61 C 0.116 59 6 C 3.984 -- 58 C 1.553 60 C 1.323 87 H 0.968 60 6 C 3.980 -- 61 C 1.548 59 C 1.323 88 H 0.968 61 6 C 3.987 -- 60 C 1.548 62 C 1.291 89 H 0.962 58 C 0.116 62 6 C 3.988 -- 61 C 1.291 57 C 1.238 53 C 1.223 63 1 H 0.991 -- 24 C 0.946 64 1 H 0.988 -- 24 C 0.926 65 1 H 0.994 -- 25 C 0.897 66 1 H 0.993 -- 26 C 0.946 67 1 H 0.999 -- 29 C 0.953 68 1 H 0.996 -- 32 C 0.967 69 1 H 0.996 -- 33 C 0.968 70 1 H 0.996 -- 34 C 0.968 71 1 H 0.997 -- 35 C 0.965 72 1 H 0.988 -- 37 C 0.938 73 1 H 0.994 -- 37 C 0.937 74 1 H 0.991 -- 38 C 0.936 75 1 H 0.993 -- 39 C 0.948 76 1 H 0.999 -- 42 C 0.956 77 1 H 0.995 -- 45 C 0.966 78 1 H 0.995 -- 46 C 0.968 79 1 H 0.995 -- 47 C 0.968 80 1 H 0.996 -- 48 C 0.962 81 1 H 0.990 -- 50 C 0.929 82 1 H 0.993 -- 50 C 0.902 83 1 H 0.992 -- 51 C 0.950 84 1 H 0.994 -- 52 C 0.956 85 1 H 0.999 -- 55 C 0.954 86 1 H 0.995 -- 58 C 0.966 87 1 H 0.995 -- 59 C 0.968 88 1 H 0.996 -- 60 C 0.968 89 1 H 0.998 -- 61 C 0.962 90 7 N 3.350 -- 91 H 0.926 92 H 0.830 93 H 0.828 2 Mo 0.551 91 1 H 0.961 -- 90 N 0.926 92 1 H 0.940 -- 90 N 0.830 93 1 H 0.939 -- 90 N 0.828 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.321 6.147 15.212 full: -2.879 6.130 14.812 41.397 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -99.484 -48.182 -70.247 -69.228 142.836 169.731 q+dip: -85.620 -57.674 -67.014 -75.682 141.522 152.634 full: -87.814 -56.282 -67.938 -81.907 136.265 155.752 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 760.7857354 center of mass at/Å : -4.5370671 1.5262117 5.3345948 moments of inertia/u·Å² : 0.6852339E+04 0.9588478E+04 0.1347581E+05 rotational constants/cm⁻¹ : 0.2460128E-02 0.1758113E-02 0.1250955E-02 * 94 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9486566 (max) 2 42 Mo 3 7 N 1.9155662 3 7 N 4 6 C 1.4527905 4 6 C 5 6 C 1.5293607 5 6 C 6 7 N 1.4755651 6 7 N 7 6 C 1.4742494 1 7 N 8 6 C 1.4497357 7 6 C 8 6 C 1.5221692 6 7 N 9 6 C 1.4726428 9 6 C 10 6 C 1.5349653 2 42 Mo 11 7 N 1.9469401 10 6 C 11 7 N 1.4518828 8 6 C 12 1 H 1.0986183 8 6 C 13 1 H 1.1024129 7 6 C 14 1 H 1.0926872 7 6 C 15 1 H 1.0953202 10 6 C 16 1 H 1.0945904 10 6 C 17 1 H 1.0977171 9 6 C 18 1 H 1.0933183 9 6 C 19 1 H 1.0953859 4 6 C 20 1 H 1.0966826 4 6 C 21 1 H 1.1031287 5 6 C 22 1 H 1.0941271 5 6 C 23 1 H 1.0954236 1 7 N 24 6 C 1.4440926 24 6 C 25 6 C 1.4921866 25 6 C 26 6 C 1.3427856 27 6 C 28 7 N 1.3390588 28 7 N 29 6 C 1.3329578 29 6 C 30 7 N 1.3004445 30 7 N 31 6 C 1.3574349 31 6 C 32 6 C 1.4048597 32 6 C 33 6 C 1.3712654 33 6 C 34 6 C 1.4015299 34 6 C 35 6 C 1.3711825 27 6 C 36 6 C 1.4224743 31 6 C 36 6 C 1.4234810 35 6 C 36 6 C 1.4063499 11 7 N 37 6 C 1.4544937 38 6 C 39 6 C 1.3414843 40 6 C 41 7 N 1.3320629 41 7 N 42 6 C 1.3364404 42 6 C 43 7 N 1.2976414 43 7 N 44 6 C 1.3553619 44 6 C 45 6 C 1.4060938 45 6 C 46 6 C 1.3699830 46 6 C 47 6 C 1.4026387 47 6 C 48 6 C 1.3704764 40 6 C 49 6 C 1.4262259 44 6 C 49 6 C 1.4253180 48 6 C 49 6 C 1.4084418 3 7 N 50 6 C 1.4471978 51 6 C 52 6 C 1.3379024 53 6 C 54 7 N 1.3267206 54 7 N 55 6 C 1.3326639 55 6 C 56 7 N 1.3002708 56 7 N 57 6 C 1.3524412 57 6 C 58 6 C 1.4079627 58 6 C 59 6 C 1.3669640 59 6 C 60 6 C 1.4031362 60 6 C 61 6 C 1.3686979 53 6 C 62 6 C 1.4286119 57 6 C 62 6 C 1.4246214 61 6 C 62 6 C 1.4084828 24 6 C 63 1 H 1.1000295 24 6 C 64 1 H 1.1047959 25 6 C 65 1 H 1.0874279 26 6 C 66 1 H 1.0817120 29 6 C 67 1 H 1.0832485 32 6 C 68 1 H 1.0780426 33 6 C 69 1 H 1.0793551 34 6 C 70 1 H 1.0791629 35 6 C 71 1 H 1.0788184 37 6 C 72 1 H 1.1003102 37 6 C 73 1 H 1.0950348 38 6 C 74 1 H 1.0855771 39 6 C 75 1 H 1.0811914 42 6 C 76 1 H 1.0850195 45 6 C 77 1 H 1.0781651 46 6 C 78 1 H 1.0791217 47 6 C 79 1 H 1.0791383 48 6 C 80 1 H 1.0783200 50 6 C 81 1 H 1.1006966 50 6 C 82 1 H 1.0995688 51 6 C 83 1 H 1.0842277 52 6 C 84 1 H 1.0794541 55 6 C 85 1 H 1.0844151 58 6 C 86 1 H 1.0781916 59 6 C 87 1 H 1.0791536 60 6 C 88 1 H 1.0793335 61 6 C 89 1 H 1.0789845 90 7 N 91 1 H 1.0222248 (min) 90 7 N 92 1 H 1.0461628 90 7 N 93 1 H 1.0446440 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0886643 1.1047959 1.0780426 6 C 6 C 28 1.4114161 1.5349653 1.3379024 1 H 7 N 3 1.0376772 1.0461628 1.0222248 6 C 7 N 21 1.3850547 1.4755651 1.2976414 7 N 42 Mo 3 1.9370543 1.9486566 1.9155662 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.28 15.19 17.69 21.05 26.43 33.69 eigval : 36.18 46.46 52.08 59.83 62.39 64.58 eigval : 68.67 71.84 82.63 84.73 92.09 105.11 eigval : 108.77 118.12 146.85 150.74 162.79 164.64 eigval : 168.34 172.31 174.32 183.87 189.55 199.90 eigval : 202.67 210.57 217.24 249.28 254.61 263.89 eigval : 264.40 266.79 269.79 283.86 295.64 306.80 eigval : 309.45 320.01 356.20 363.43 369.38 375.04 eigval : 377.02 385.94 389.73 395.41 400.79 410.70 eigval : 417.80 421.27 428.30 430.95 436.89 441.87 eigval : 448.48 462.58 471.65 479.01 496.21 499.22 eigval : 507.49 509.95 517.38 524.92 528.11 537.24 eigval : 541.43 549.48 556.13 571.96 583.25 591.24 eigval : 603.04 612.66 615.13 630.48 634.84 650.44 eigval : 658.23 668.91 714.13 732.15 733.14 747.92 eigval : 761.67 764.74 765.25 769.09 771.20 774.92 eigval : 784.18 788.23 789.53 800.00 805.41 808.36 eigval : 809.39 858.81 861.90 872.45 873.22 876.02 eigval : 885.16 888.49 894.18 895.51 902.55 903.92 eigval : 909.40 910.21 914.28 915.49 917.03 920.43 eigval : 922.40 927.23 928.31 932.68 933.97 934.06 eigval : 952.34 979.26 981.00 1002.62 1011.81 1022.99 eigval : 1037.12 1037.32 1040.41 1044.63 1048.51 1058.39 eigval : 1068.03 1069.56 1072.44 1072.69 1084.84 1089.44 eigval : 1097.43 1110.12 1114.72 1131.82 1137.86 1142.38 eigval : 1143.51 1144.23 1145.52 1160.61 1173.54 1174.21 eigval : 1176.67 1182.18 1184.61 1186.41 1198.21 1198.68 eigval : 1204.05 1208.81 1209.65 1213.42 1215.97 1223.56 eigval : 1227.11 1228.48 1230.24 1233.06 1237.09 1240.69 eigval : 1246.54 1258.95 1260.84 1263.33 1275.53 1276.67 eigval : 1289.25 1294.39 1295.45 1307.41 1307.76 1311.16 eigval : 1318.14 1326.97 1328.28 1329.81 1330.57 1334.83 eigval : 1337.50 1343.02 1351.45 1361.25 1370.70 1373.92 eigval : 1378.63 1379.27 1383.71 1392.49 1417.15 1421.56 eigval : 1429.04 1435.20 1436.21 1442.79 1445.79 1449.24 eigval : 1454.85 1456.02 1459.28 1472.40 1479.44 1480.47 eigval : 1481.35 1494.08 1512.36 1515.12 1525.04 1532.31 eigval : 1535.99 1542.21 1550.65 1588.92 1591.67 1601.63 eigval : 1608.53 1621.94 1640.79 2807.89 2817.65 2828.74 eigval : 2835.86 2855.41 2868.92 2874.28 2885.54 2892.99 eigval : 2895.10 2918.64 2934.24 2936.06 2938.85 2940.70 eigval : 2943.58 2948.18 2959.98 2966.89 2974.72 2982.84 eigval : 3016.29 3021.34 3031.05 3036.86 3043.20 3062.46 eigval : 3072.39 3086.53 3089.12 3092.23 3092.31 3093.81 eigval : 3095.56 3098.48 3102.14 3103.21 3107.08 3113.27 eigval : 3113.93 3115.12 3322.99 reduced masses (amu) 1: 26.56 2: 15.65 3: 13.83 4: 19.17 5: 15.32 6: 23.53 7: 13.54 8: 11.32 9: 12.52 10: 13.87 11: 11.63 12: 17.24 13: 19.42 14: 12.24 15: 11.36 16: 12.26 17: 12.90 18: 13.34 19: 14.30 20: 13.14 21: 14.16 22: 11.85 23: 10.56 24: 16.94 25: 17.73 26: 29.28 27: 17.86 28: 10.63 29: 10.96 30: 14.52 31: 12.27 32: 11.96 33: 14.21 34: 11.88 35: 14.58 36: 12.62 37: 19.76 38: 14.50 39: 11.08 40: 13.80 41: 18.81 42: 15.50 43: 14.55 44: 14.80 45: 17.10 46: 10.09 47: 10.89 48: 12.62 49: 11.89 50: 19.27 51: 11.23 52: 14.56 53: 13.99 54: 15.00 55: 13.78 56: 11.31 57: 12.21 58: 15.09 59: 13.36 60: 10.01 61: 9.76 62: 7.60 63: 9.84 64: 9.22 65: 10.45 66: 10.19 67: 8.74 68: 12.29 69: 12.55 70: 15.72 71: 11.61 72: 12.22 73: 11.98 74: 11.76 75: 13.44 76: 12.27 77: 11.81 78: 11.48 79: 10.02 80: 10.25 81: 10.06 82: 12.56 83: 10.32 84: 10.07 85: 10.75 86: 10.16 87: 10.07 88: 10.12 89: 9.78 90: 4.53 91: 10.39 92: 10.73 93: 6.48 94: 7.90 95: 7.34 96: 10.41 97: 7.44 98: 4.03 99: 6.59 100: 7.00 101: 5.83 102: 9.07 103: 7.20 104: 6.57 105: 10.28 106: 8.95 107: 11.32 108: 11.39 109: 11.40 110: 5.61 111: 5.83 112: 3.66 113: 3.67 114: 3.64 115: 10.07 116: 11.40 117: 8.15 118: 7.73 119: 4.50 120: 4.51 121: 3.77 122: 4.06 123: 6.99 124: 4.00 125: 3.92 126: 4.08 127: 5.23 128: 5.10 129: 3.52 130: 6.00 131: 3.46 132: 3.46 133: 7.86 134: 8.37 135: 8.21 136: 9.19 137: 9.82 138: 8.74 139: 8.52 140: 7.89 141: 8.83 142: 9.13 143: 7.60 144: 7.89 145: 6.56 146: 8.65 147: 6.40 148: 6.83 149: 8.95 150: 8.53 151: 9.47 152: 6.92 153: 9.08 154: 8.26 155: 8.76 156: 5.40 157: 5.16 158: 6.32 159: 7.19 160: 5.23 161: 4.24 162: 4.27 163: 2.54 164: 3.35 165: 5.07 166: 3.75 167: 7.87 168: 6.64 169: 5.86 170: 8.85 171: 5.21 172: 5.86 173: 5.22 174: 4.50 175: 5.31 176: 4.61 177: 4.62 178: 3.70 179: 4.51 180: 4.41 181: 3.86 182: 4.21 183: 6.16 184: 3.86 185: 4.33 186: 4.24 187: 8.48 188: 8.33 189: 6.23 190: 5.73 191: 6.76 192: 4.32 193: 4.13 194: 9.26 195: 8.41 196: 7.75 197: 5.56 198: 5.07 199: 8.45 200: 9.38 201: 4.64 202: 8.38 203: 5.82 204: 7.64 205: 10.08 206: 9.09 207: 9.45 208: 10.11 209: 9.94 210: 3.05 211: 9.60 212: 1.99 213: 9.50 214: 2.02 215: 10.58 216: 1.97 217: 2.83 218: 1.88 219: 10.03 220: 11.17 221: 1.90 222: 1.89 223: 1.91 224: 1.83 225: 11.35 226: 10.80 227: 11.03 228: 3.56 229: 11.29 230: 11.84 231: 11.94 232: 11.47 233: 11.49 234: 11.47 235: 11.46 236: 11.63 237: 11.66 238: 1.80 239: 2.09 240: 1.78 241: 1.84 242: 1.88 243: 1.78 244: 1.60 245: 1.54 246: 1.79 247: 1.59 248: 1.65 249: 1.62 250: 1.74 251: 1.76 252: 1.77 253: 1.65 254: 1.61 255: 1.72 256: 1.74 257: 1.72 258: 1.80 259: 1.80 260: 1.77 261: 1.77 262: 1.81 263: 1.77 264: 1.81 265: 1.82 266: 1.78 267: 1.76 268: 1.81 269: 1.77 270: 1.82 271: 1.81 272: 1.82 273: 1.88 274: 1.89 275: 1.88 276: 1.88 277: 1.87 278: 1.88 279: 1.78 IR intensities (km·mol⁻¹) 1: 5.76 2: 10.61 3: 1.49 4: 0.61 5: 3.03 6: 1.86 7: 11.88 8: 5.99 9: 3.22 10: 2.58 11: 22.66 12: 22.87 13: 40.37 14: 8.78 15: 1.69 16: 14.24 17: 12.09 18: 0.85 19: 13.70 20: 1.89 21: 5.40 22: 8.69 23: 3.67 24: 7.96 25: 1.90 26: 20.06 27: 84.77 28: 2.02 29: 31.91 30: 9.48 31: 30.46 32: 16.07 33: 21.28 34: 17.29 35: 57.69 36: 6.19 37: 52.21 38: 15.62 39: 19.83 40: 17.27 41: 12.70 42: 8.12 43: 18.41 44: 26.87 45: 19.79 46: 12.63 47: 68.93 48: 6.42 49: 0.66 50: 14.00 51: 89.55 52: 12.95 53: 1.66 54: 21.39 55: 15.01 56: 5.95 57: 20.08 58: 25.18 59: 2.45 60: 17.79 61: 8.22 62: 0.97 63: 8.94 64: 29.49 65: 98.89 66: 17.02 67: 14.03 68: 20.15 69: 45.22 70: 75.69 71: 21.40 72: 12.45 73: 43.34 74: 16.49 75: 12.08 76: 2.10 77: 5.74 78: 56.28 79: 13.39 80: 15.84 81: 62.05 82: 18.09 83: 41.29 84: 10.49 85: 42.01 86: 34.34 87: 8.48 88: 12.90 89: 13.87 90: 30.54 91: 63.00 92: 19.22 93:129.05 94: 42.79 95: 12.08 96: 65.22 97: 99.00 98: 54.67 99: 40.32 100: 48.59 101: 3.18 102: 46.19 103: 17.59 104:102.25 105: 51.84 106: 9.28 107: 1.23 108: 4.57 109: 10.19 110: 92.22 111: 3.73 112: 22.82 113: 25.31 114: 15.07 115: 27.89 116: 18.48 117: 43.96 118: 35.43 119: 30.78 120: 10.77 121: 13.95 122: 29.66 123: 90.18 124: 83.28 125: 1.12 126: 23.42 127:206.74 128: 43.59 129: 4.31 130: 16.93 131: 1.41 132: 19.29 133: 79.56 134: 6.20 135: 10.60 136: 69.03 137: 13.79 138: 21.49 139: 1.25 140: 38.35 141: 12.57 142: 12.25 143: 18.65 144: 41.02 145: 3.80 146: 6.08 147: 2.36 148: 4.82 149: 49.25 150: 75.29 151: 68.08 152: 1.15 153: 56.66 154: 30.38 155: 18.60 156: 38.59 157: 5.56 158: 35.22 159: 59.44 160: 15.53 161: 28.39 162: 89.44 163: 17.73 164: 5.07 165: 39.33 166: 52.90 167: 74.79 168: 28.42 169: 47.12 170: 19.20 171:106.17 172: 31.06 173: 8.94 174: 82.60 175: 24.58 176:140.81 177: 48.24 178:129.68 179: 14.74 180:175.35 181: 47.09 182: 35.46 183: 49.23 184: 7.52 185: 18.11 186: 15.93 187: 7.32 188: 34.17 189: 29.62 190:186.25 191: 62.11 192: 34.90 193: 4.19 194:****** 195: 87.89 196: 42.65 197:266.79 198:184.22 199:208.50 200:202.29 201: 26.02 202:123.45 203:119.23 204: 70.09 205: 27.57 206: 25.89 207: 44.90 208: 29.16 209:****** 210:112.75 211:109.19 212: 34.73 213: 62.20 214: 51.88 215:643.73 216: 30.82 217:238.32 218: 16.33 219:390.42 220:460.78 221: 26.54 222: 45.81 223: 2.98 224: 15.58 225: 77.62 226: 55.95 227: 14.08 228:113.48 229:856.66 230:623.84 231:510.73 232: 17.16 233: 24.88 234: 8.73 235:327.94 236:192.61 237:118.02 238: 26.76 239:166.63 240: 83.53 241: 53.06 242:268.39 243:352.12 244:129.43 245:186.04 246: 49.19 247:178.20 248: 86.34 249: 12.22 250: 27.36 251: 25.44 252:344.05 253:210.78 254:201.90 255: 34.07 256: 96.63 257: 21.85 258:128.53 259: 37.94 260:190.97 261: 11.31 262: 42.90 263: 5.90 264: 37.53 265: 21.68 266: 7.55 267: 5.38 268: 17.19 269: 10.60 270: 36.71 271: 44.78 272: 42.52 273:509.01 274:469.24 275:233.34 276: 86.27 277:313.21 278:395.94 279:370.48 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 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 273 : : # 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 3.28 -3.04914 ( 0.00%) -1.86353 (100.00%) -1.86355 2 15.19 -2.14079 ( 0.85%) -1.40941 ( 99.15%) -1.41559 3 17.69 -2.05078 ( 1.54%) -1.36439 ( 98.46%) -1.37497 4 21.05 -1.94779 ( 3.04%) -1.31286 ( 96.96%) -1.33219 5 26.43 -1.81296 ( 7.24%) -1.24538 ( 92.76%) -1.28649 6 33.69 -1.66939 ( 17.10%) -1.17347 ( 82.90%) -1.25825 7 36.18 -1.62735 ( 21.51%) -1.15240 ( 78.49%) -1.25457 8 46.46 -1.47966 ( 42.70%) -1.07831 ( 57.30%) -1.24970 9 52.08 -1.41231 ( 54.06%) -1.04449 ( 45.94%) -1.24333 10 59.83 -1.33055 ( 67.22%) -1.00336 ( 32.78%) -1.22329 11 62.39 -1.30590 ( 70.80%) -0.99094 ( 29.20%) -1.21394 12 64.58 -1.28565 ( 73.57%) -0.98074 ( 26.43%) -1.20505 13 68.67 -1.24961 ( 78.06%) -0.96256 ( 21.94%) -1.18662 14 71.84 -1.22313 ( 80.99%) -0.94919 ( 19.01%) -1.17106 15 82.63 -1.14112 ( 88.18%) -0.90772 ( 11.82%) -1.11353 16 84.73 -1.12648 ( 89.18%) -0.90030 ( 10.82%) -1.10202 17 92.09 -1.07785 ( 92.01%) -0.87561 ( 7.99%) -1.06168 18 105.11 -1.00099 ( 95.13%) -0.83645 ( 4.87%) -0.99297 19 108.77 -0.98114 ( 95.73%) -0.82630 ( 4.27%) -0.97452 20 118.12 -0.93347 ( 96.89%) -0.80187 ( 3.11%) -0.92938 21 146.85 -0.80879 ( 98.67%) -0.73739 ( 1.33%) -0.80784 22 150.74 -0.79395 ( 98.80%) -0.72964 ( 1.20%) -0.79318 23 162.79 -0.75047 ( 99.12%) -0.70685 ( 0.88%) -0.75009 24 164.64 -0.74414 ( 99.16%) -0.70351 ( 0.84%) -0.74380 25 168.34 -0.73163 ( 99.23%) -0.69692 ( 0.77%) -0.73136 26 172.31 -0.71859 ( 99.30%) -0.69002 ( 0.70%) -0.71839 27 174.32 -0.71210 ( 99.33%) -0.68658 ( 0.67%) -0.71192 28 183.87 -0.68239 ( 99.46%) -0.67078 ( 0.54%) -0.68233 29 189.55 -0.66553 ( 99.52%) -0.66176 ( 0.48%) -0.66551 30 199.90 -0.63625 ( 99.61%) -0.64602 ( 0.39%) -0.63629 31 202.67 -0.62870 ( 99.63%) -0.64193 ( 0.37%) -0.62875 32 210.57 -0.60786 ( 99.68%) -0.63062 ( 0.32%) -0.60793 33 217.24 -0.59092 ( 99.72%) -0.62137 ( 0.28%) -0.59100 34 249.28 -0.51749 ( 99.84%) -0.58062 ( 0.16%) -0.51759 35 254.61 -0.50638 ( 99.85%) -0.57435 ( 0.15%) -0.50648 36 263.89 -0.48774 ( 99.87%) -0.56375 ( 0.13%) -0.48784 37 264.40 -0.48675 ( 99.87%) -0.56318 ( 0.13%) -0.48684 38 266.79 -0.48208 ( 99.88%) -0.56051 ( 0.12%) -0.48218 39 269.79 -0.47630 ( 99.88%) -0.55719 ( 0.12%) -0.47640 40 283.86 -0.45029 ( 99.90%) -0.54213 ( 0.10%) -0.45038 41 295.64 -0.42977 ( 99.92%) -0.53009 ( 0.08%) -0.42986 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.186E+22 27089.927 168.154 170.094 ROT 0.719E+08 888.752 2.981 38.931 INT 0.134E+30 27978.680 171.135 209.025 TR 0.203E+29 1481.254 4.968 45.746 TOT 29459.9335 176.1027 254.7711 1065.9621 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.469474E-01 0.780656E+00 0.121050E+00 0.659606E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.278407976983 Eh :: ::.................................................:: :: total energy -138.938013938961 Eh :: :: zero point energy 0.733708518862 Eh :: :: G(RRHO) w/o ZPVE -0.074102556884 Eh :: :: G(RRHO) contrib. 0.659605961978 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.938013938961 Eh | | TOTAL ENTHALPY -138.157358027787 Eh | | TOTAL FREE ENERGY -138.278407976983 Eh | | GRADIENT NORM 0.000381547923 Eh/α | | HOMO-LUMO GAP 0.131525645095 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:30.976 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.686 sec * cpu-time: 0 d, 0 h, 5 min, 11.015 sec * ratio c/w: 9.816 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.318 sec * cpu-time: 0 d, 0 h, 0 min, 3.154 sec * ratio c/w: 9.909 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.060 sec * cpu-time: 0 d, 0 h, 1 min, 50.565 sec * ratio c/w: 9.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.089 sec * cpu-time: 0 d, 0 h, 3 min, 15.318 sec * ratio c/w: 9.722 speedup