----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:43:40.550 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 196 : : # atomic orbitals 195 : : # shells 123 : : # electrons 197 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -106.0080944 -0.106008E+03 0.698E-05 1.03 0.0 T 2 -106.0080944 0.150436E-09 0.980E-05 1.03 108.8 T 3 -106.0080944 -0.265686E-09 0.298E-05 1.03 358.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7246135 -19.7177 ... ... ... ... 93 2.0000 -0.3954964 -10.7620 94 2.0000 -0.3872137 -10.5366 95 2.0000 -0.3780600 -10.2875 96 2.0000 -0.3712791 -10.1030 97 2.0000 -0.3693554 -10.0507 98 2.0000 -0.3574659 -9.7271 99 1.0000 -0.3011254 -8.1940 (HOMO) 100 -0.2633069 -7.1649 (LUMO) 101 -0.2400389 -6.5318 102 -0.2380695 -6.4782 103 -0.2276233 -6.1939 104 -0.2117502 -5.7620 ... ... ... 195 1.7609757 47.9186 ------------------------------------------------------------- HL-Gap 0.0378185 Eh 1.0291 eV Fermi-level -0.3057559 Eh -8.3200 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.004 sec ( 3.603%) Dispersion ... 0 min, 0.003 sec ( 2.291%) classical contributions ... 0 min, 0.000 sec ( 0.306%) integral evaluation ... 0 min, 0.021 sec ( 19.127%) iterations ... 0 min, 0.035 sec ( 31.679%) molecular gradient ... 0 min, 0.046 sec ( 41.936%) printout ... 0 min, 0.001 sec ( 1.027%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.659939750159 Eh :: :: total w/o Gsasa/hb -104.632108812619 Eh :: :: gradient norm 0.077083796744 Eh/a0 :: :: HOMO-LUMO gap 1.029093276722 eV :: ::.................................................:: :: SCC energy -106.008094418986 Eh :: :: -> isotropic ES 0.140494303770 Eh :: :: -> anisotropic ES 0.020636494702 Eh :: :: -> anisotropic XC 0.074173230182 Eh :: :: -> dispersion -0.115301036773 Eh :: :: -> Gsolv -0.064899550569 Eh :: :: -> Gelec -0.037068613029 Eh :: :: -> Gsasa -0.032354817412 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.341177035103 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001405002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : 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 9.8744667473214514E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010062 0.010166 0.010261 0.010440 0.010581 0.010842 0.011066 0.011209 0.011344 0.011446 Highest eigenvalues 1.463312 1.467417 1.468363 1.808462 1.810022 1.831481 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -106.0080944 -0.106008E+03 0.391E-05 1.03 0.0 T 2 -106.0080944 0.153477E-10 0.775E-05 1.03 137.5 T 3 -106.0080944 -0.253948E-10 0.110E-05 1.03 972.7 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.046 sec * total energy : -104.6599398 Eh change -0.4206413E-11 Eh gradient norm : 0.0770837 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3887276 α lambda -0.1633958E-01 maximum displ.: 0.1448990 α in ANC's #72, #29, #71, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -106.0835097 -0.106084E+03 0.220E-01 0.99 0.0 T 2 -106.0835557 -0.459863E-04 0.281E-01 1.00 1.0 T 3 -106.0838516 -0.295922E-03 0.115E-01 0.99 1.0 T 4 -106.0838437 0.785351E-05 0.511E-02 1.00 1.0 T 5 -106.0838834 -0.396430E-04 0.229E-02 0.99 1.0 T 6 -106.0838866 -0.321817E-05 0.118E-02 1.00 1.0 T 7 -106.0838876 -0.103466E-05 0.494E-03 1.00 2.2 T 8 -106.0838878 -0.158157E-06 0.436E-03 0.99 2.4 T 9 -106.0838878 -0.509371E-07 0.181E-03 1.00 5.9 T 10 -106.0838879 -0.553164E-07 0.486E-04 1.00 21.9 T 11 -106.0838879 0.686026E-08 0.549E-04 1.00 19.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.6710201 Eh change -0.1108035E-01 Eh gradient norm : 0.0330907 Eh/α predicted -0.9405960E-02 ( -15.11%) displ. norm : 0.4342276 α lambda -0.6193238E-02 maximum displ.: 0.1833958 α in ANC's #29, #72, #13, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -106.1240313 -0.106124E+03 0.142E-01 1.06 0.0 T 2 -106.1240654 -0.340915E-04 0.184E-01 1.05 1.0 T 3 -106.1241880 -0.122553E-03 0.646E-02 1.06 1.0 T 4 -106.1241739 0.140962E-04 0.469E-02 1.06 1.0 T 5 -106.1242013 -0.273921E-04 0.205E-02 1.06 1.0 T 6 -106.1242040 -0.275637E-05 0.583E-03 1.06 1.8 T 7 -106.1242042 -0.192760E-06 0.375E-03 1.06 2.8 T 8 -106.1242044 -0.187691E-06 0.281E-03 1.06 3.8 T 9 -106.1242044 -0.263294E-07 0.166E-03 1.06 6.4 T 10 -106.1242045 -0.281898E-07 0.580E-04 1.06 18.4 T 11 -106.1242045 -0.235211E-08 0.411E-04 1.06 26.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.6750352 Eh change -0.4015125E-02 Eh gradient norm : 0.0181089 Eh/α predicted -0.3680499E-02 ( -8.33%) displ. norm : 0.4295106 α lambda -0.2749605E-02 maximum displ.: 0.1728772 α in ANC's #29, #13, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -106.1282352 -0.106128E+03 0.135E-01 1.07 0.0 T 2 -106.1282561 -0.208458E-04 0.165E-01 1.05 1.0 T 3 -106.1283933 -0.137185E-03 0.625E-02 1.06 1.0 T 4 -106.1283774 0.159013E-04 0.501E-02 1.06 1.0 T 5 -106.1284044 -0.270678E-04 0.191E-02 1.06 1.0 T 6 -106.1284094 -0.491610E-05 0.531E-03 1.06 2.0 T 7 -106.1284096 -0.205630E-06 0.371E-03 1.06 2.9 T 8 -106.1284096 -0.596833E-07 0.258E-03 1.06 4.1 T 9 -106.1284098 -0.130692E-06 0.168E-03 1.06 6.3 T 10 -106.1284098 -0.228230E-07 0.680E-04 1.06 15.7 T 11 -106.1284098 -0.215439E-08 0.453E-04 1.06 23.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.6770951 Eh change -0.2059856E-02 Eh gradient norm : 0.0186190 Eh/α predicted -0.1628450E-02 ( -20.94%) displ. norm : 0.5321070 α lambda -0.2365852E-02 maximum displ.: 0.1867325 α in ANC's #29, #13, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -106.1216980 -0.106122E+03 0.158E-01 1.08 0.0 T 2 -106.1217021 -0.411104E-05 0.182E-01 1.06 1.0 T 3 -106.1218779 -0.175719E-03 0.793E-02 1.08 1.0 T 4 -106.1218517 0.261286E-04 0.642E-02 1.08 1.0 T 5 -106.1218929 -0.411958E-04 0.228E-02 1.07 1.0 T 6 -106.1219024 -0.942632E-05 0.530E-03 1.08 2.0 T 7 -106.1219026 -0.223895E-06 0.432E-03 1.08 2.5 T 8 -106.1219027 -0.836175E-07 0.269E-03 1.08 4.0 T 9 -106.1219028 -0.145868E-06 0.177E-03 1.08 6.0 T 10 -106.1219028 -0.250126E-07 0.964E-04 1.08 11.1 T 11 -106.1219028 -0.438700E-08 0.484E-04 1.08 22.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.6788283 Eh change -0.1733188E-02 Eh gradient norm : 0.0151269 Eh/α predicted -0.1517885E-02 ( -12.42%) displ. norm : 0.4727716 α lambda -0.1490884E-02 maximum displ.: 0.1827619 α in ANC's #12, #13, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -106.1135711 -0.106114E+03 0.131E-01 1.04 0.0 T 2 -106.1135411 0.299844E-04 0.163E-01 1.02 1.0 T 3 -106.1137223 -0.181200E-03 0.668E-02 1.04 1.0 T 4 -106.1137045 0.178654E-04 0.446E-02 1.04 1.0 T 5 -106.1137276 -0.231068E-04 0.167E-02 1.03 1.0 T 6 -106.1137394 -0.118723E-04 0.436E-03 1.04 2.4 T 7 -106.1137396 -0.126213E-06 0.397E-03 1.04 2.7 T 8 -106.1137395 0.131558E-07 0.364E-03 1.04 2.9 T 9 -106.1137397 -0.134632E-06 0.140E-03 1.04 7.6 T 10 -106.1137397 -0.217407E-07 0.758E-04 1.04 14.1 T 11 -106.1137397 -0.197139E-08 0.477E-04 1.04 22.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.6799018 Eh change -0.1073517E-02 Eh gradient norm : 0.0115148 Eh/α predicted -0.9120601E-03 ( -15.04%) displ. norm : 0.4168237 α lambda -0.9908321E-03 maximum displ.: 0.1787417 α in ANC's #12, #4, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -106.1103541 -0.106110E+03 0.977E-02 0.97 0.0 T 2 -106.1103150 0.391404E-04 0.139E-01 0.96 1.0 T 3 -106.1104442 -0.129219E-03 0.464E-02 0.98 1.0 T 4 -106.1104374 0.679177E-05 0.256E-02 0.98 1.0 T 5 -106.1104444 -0.695588E-05 0.145E-02 0.97 1.0 T 6 -106.1104528 -0.845287E-05 0.390E-03 0.98 2.7 T 7 -106.1104528 0.283244E-07 0.391E-03 0.98 2.7 T 8 -106.1104529 -0.946322E-07 0.173E-03 0.98 6.2 T 9 -106.1104529 -0.279217E-07 0.100E-03 0.98 10.7 T 10 -106.1104529 -0.166300E-07 0.609E-04 0.98 17.5 T 11 -106.1104529 -0.381631E-08 0.270E-04 0.98 39.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -104.6806204 Eh change -0.7186578E-03 Eh gradient norm : 0.0081864 Eh/α predicted -0.5814928E-03 ( -19.09%) displ. norm : 0.4011866 α lambda -0.7489095E-03 maximum displ.: 0.1649307 α in ANC's #12, #4, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -106.1113463 -0.106111E+03 0.783E-02 0.91 0.0 T 2 -106.1113128 0.335839E-04 0.121E-01 0.90 1.0 T 3 -106.1113930 -0.802521E-04 0.331E-02 0.91 1.0 T 4 -106.1113883 0.465614E-05 0.231E-02 0.91 1.0 T 5 -106.1113950 -0.665709E-05 0.151E-02 0.91 1.0 T 6 -106.1113971 -0.209127E-05 0.301E-03 0.91 3.5 T 7 -106.1113971 0.264611E-07 0.263E-03 0.91 4.1 T 8 -106.1113972 -0.163480E-06 0.995E-04 0.91 10.7 T 9 -106.1113972 0.163402E-08 0.658E-04 0.91 16.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.6811354 Eh change -0.5149274E-03 Eh gradient norm : 0.0078765 Eh/α predicted -0.4347239E-03 ( -15.58%) displ. norm : 0.3953646 α lambda -0.5228964E-03 maximum displ.: 0.1615413 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -106.1133784 -0.106113E+03 0.674E-02 0.85 0.0 T 2 -106.1133631 0.152665E-04 0.894E-02 0.85 1.0 T 3 -106.1134049 -0.417745E-04 0.355E-02 0.86 1.0 T 4 -106.1134021 0.280048E-05 0.198E-02 0.86 1.0 T 5 -106.1134079 -0.580716E-05 0.112E-02 0.86 1.0 T 6 -106.1134089 -0.989898E-06 0.256E-03 0.86 4.2 T 7 -106.1134088 0.766425E-07 0.260E-03 0.86 4.1 T 8 -106.1134090 -0.145365E-06 0.724E-04 0.86 14.7 T 9 -106.1134090 0.135958E-08 0.580E-04 0.86 18.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.6814992 Eh change -0.3637739E-03 Eh gradient norm : 0.0077442 Eh/α predicted -0.3023413E-03 ( -16.89%) displ. norm : 0.3614822 α lambda -0.3986889E-03 maximum displ.: 0.1643560 α in ANC's #4, #6, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -106.1157523 -0.106116E+03 0.502E-02 0.80 0.0 T 2 -106.1157482 0.407952E-05 0.579E-02 0.80 1.0 T 3 -106.1157624 -0.142289E-04 0.289E-02 0.80 1.0 T 4 -106.1157616 0.808301E-06 0.159E-02 0.80 1.0 T 5 -106.1157647 -0.312416E-05 0.691E-03 0.80 1.5 T 6 -106.1157650 -0.293882E-06 0.204E-03 0.80 5.2 T 7 -106.1157651 -0.321611E-07 0.150E-03 0.80 7.1 T 8 -106.1157651 -0.277397E-07 0.703E-04 0.80 15.2 T 9 -106.1157651 -0.718964E-08 0.294E-04 0.80 36.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.6817985 Eh change -0.2993479E-03 Eh gradient norm : 0.0072869 Eh/α predicted -0.2253934E-03 ( -24.71%) displ. norm : 0.3915802 α lambda -0.3730723E-03 maximum displ.: 0.1928590 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -106.1171304 -0.106117E+03 0.541E-02 0.74 0.0 T 2 -106.1171322 -0.181145E-05 0.563E-02 0.75 1.0 T 3 -106.1171456 -0.133641E-04 0.323E-02 0.75 1.0 T 4 -106.1171437 0.193905E-05 0.203E-02 0.75 1.0 T 5 -106.1171482 -0.452474E-05 0.775E-03 0.75 1.4 T 6 -106.1171487 -0.517199E-06 0.214E-03 0.75 5.0 T 7 -106.1171488 -0.520969E-07 0.129E-03 0.75 8.2 T 8 -106.1171488 -0.168056E-07 0.115E-03 0.75 9.3 T 9 -106.1171488 -0.807573E-08 0.452E-04 0.75 23.6 T 10 -106.1171488 -0.173168E-08 0.238E-04 0.75 44.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.6820837 Eh change -0.2852140E-03 Eh gradient norm : 0.0060566 Eh/α predicted -0.2151401E-03 ( -24.57%) displ. norm : 0.4265514 α lambda -0.3702284E-03 maximum displ.: 0.2190363 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -106.1168836 -0.106117E+03 0.703E-02 0.66 0.0 T 2 -106.1168870 -0.332879E-05 0.862E-02 0.68 1.0 T 3 -106.1169197 -0.327636E-04 0.334E-02 0.67 1.0 T 4 -106.1169128 0.688440E-05 0.252E-02 0.67 1.0 T 5 -106.1169216 -0.872477E-05 0.104E-02 0.67 1.0 T 6 -106.1169226 -0.105861E-05 0.337E-03 0.67 3.2 T 7 -106.1169227 -0.106046E-06 0.176E-03 0.68 6.1 T 8 -106.1169228 -0.268053E-07 0.118E-03 0.68 9.1 T 9 -106.1169228 -0.113332E-07 0.783E-04 0.68 13.6 T 10 -106.1169228 -0.369499E-08 0.286E-04 0.68 37.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.6823654 Eh change -0.2817105E-03 Eh gradient norm : 0.0082347 Eh/α predicted -0.2187958E-03 ( -22.33%) displ. norm : 0.4935691 α lambda -0.4068931E-03 maximum displ.: 0.2577587 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -106.1156518 -0.106116E+03 0.100E-01 0.57 0.0 T 2 -106.1156348 0.169932E-04 0.163E-01 0.62 1.0 T 3 -106.1157384 -0.103624E-03 0.340E-02 0.60 1.0 T 4 -106.1157301 0.838389E-05 0.323E-02 0.59 1.0 T 5 -106.1157408 -0.107164E-04 0.160E-02 0.59 1.0 T 6 -106.1157432 -0.241063E-05 0.389E-03 0.60 2.7 T 7 -106.1157432 -0.501850E-07 0.305E-03 0.60 3.5 T 8 -106.1157434 -0.149201E-06 0.157E-03 0.60 6.8 T 9 -106.1157434 -0.193399E-07 0.900E-04 0.60 11.8 T 10 -106.1157434 -0.162321E-08 0.537E-04 0.60 19.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.6827217 Eh change -0.3562712E-03 Eh gradient norm : 0.0137770 Eh/α predicted -0.2530139E-03 ( -28.98%) displ. norm : 0.7056773 α lambda -0.8018293E-03 maximum displ.: 0.3660723 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -106.1119564 -0.106112E+03 0.311E-01 0.42 0.0 T 2 -106.1090541 0.290230E-02 0.805E-01 0.67 1.0 T 3 -106.1129320 -0.387791E-02 0.108E-01 0.53 1.0 T 4 -106.1128016 0.130374E-03 0.122E-01 0.45 1.0 T 5 -106.1131308 -0.329218E-03 0.524E-02 0.48 1.0 T 6 -106.1131598 -0.289811E-04 0.181E-02 0.50 1.0 T 7 -106.1131646 -0.474975E-05 0.772E-03 0.49 1.4 T 8 -106.1131654 -0.852473E-06 0.433E-03 0.49 2.5 T 9 -106.1131655 -0.609692E-07 0.311E-03 0.49 3.4 T 10 -106.1131656 -0.123768E-06 0.200E-03 0.49 5.3 T 11 -106.1131657 -0.109967E-06 0.101E-03 0.49 10.6 T 12 -106.1131657 -0.149505E-07 0.546E-04 0.49 19.5 T 13 -106.1131657 -0.298559E-08 0.312E-04 0.49 34.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -104.6834856 Eh change -0.7638762E-03 Eh gradient norm : 0.0270607 Eh/α predicted -0.6005690E-03 ( -21.38%) displ. norm : 0.6782388 α lambda -0.1643194E-02 maximum displ.: 0.2954274 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -106.1092913 -0.106109E+03 0.685E-01 0.36 0.0 T 2 -106.0825127 0.267786E-01 0.210E+00 0.93 1.0 T 3 -106.1118430 -0.293303E-01 0.443E-01 0.56 1.0 T 4 -106.1135145 -0.167146E-02 0.274E-01 0.39 1.0 T 5 -106.1154647 -0.195023E-02 0.117E-01 0.42 1.0 T 6 -106.1156776 -0.212889E-03 0.412E-02 0.44 1.0 T 7 -106.1156849 -0.735163E-05 0.173E-02 0.44 1.0 T 8 -106.1156866 -0.163055E-05 0.110E-02 0.44 1.0 T 9 -106.1156883 -0.171486E-05 0.702E-03 0.44 1.5 T 10 -106.1156888 -0.580818E-06 0.436E-03 0.44 2.4 T 11 -106.1156894 -0.513145E-06 0.169E-03 0.44 6.3 T 12 -106.1156894 -0.276931E-07 0.822E-04 0.44 13.0 T 13 -106.1156894 -0.527388E-08 0.534E-04 0.44 20.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -104.6850020 Eh change -0.1516478E-02 Eh gradient norm : 0.0467635 Eh/α predicted -0.1199541E-02 ( -20.90%) displ. norm : 0.7165604 α lambda -0.3716778E-02 maximum displ.: 0.2396995 α in ANC's #9, #14, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -106.0996789 -0.106100E+03 0.127E+00 0.38 0.0 T 2 -105.9795691 0.120110E+00 0.419E+00 1.32 1.0 T 3 -106.0997489 -0.120180E+00 0.105E+00 0.61 1.0 T 4 -106.1109675 -0.112186E-01 0.596E-01 0.39 1.0 T 5 -106.1206596 -0.969211E-02 0.202E-01 0.40 1.0 T 6 -106.1210403 -0.380643E-03 0.142E-01 0.40 1.0 T 7 -106.1213593 -0.319031E-03 0.213E-02 0.41 1.0 T 8 -106.1213672 -0.795181E-05 0.162E-02 0.41 1.0 T 9 -106.1213719 -0.463007E-05 0.652E-03 0.41 1.6 T 10 -106.1213707 0.119232E-05 0.830E-03 0.41 1.3 T 11 -106.1213718 -0.112672E-05 0.567E-03 0.41 1.9 T 12 -106.1213724 -0.591613E-06 0.307E-03 0.41 3.5 T 13 -106.1213726 -0.231360E-06 0.107E-03 0.41 10.0 T 14 -106.1213726 -0.685046E-08 0.648E-04 0.41 16.5 T 15 -106.1213726 -0.632494E-08 0.192E-04 0.41 55.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.046 sec * total energy : -104.6860772 Eh change -0.1075189E-02 Eh gradient norm : 0.0749020 Eh/α predicted -0.2812598E-02 ( 161.59%) displ. norm : 0.2618464 α lambda -0.5252915E-02 maximum displ.: 0.1198786 α in ANC's #17, #18, #19, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -106.1215388 -0.106122E+03 0.144E-01 0.42 0.0 T 2 -106.1159087 0.563008E-02 0.698E-01 0.39 1.0 T 3 -106.1217637 -0.585495E-02 0.476E-02 0.42 1.0 T 4 -106.1216828 0.808563E-04 0.787E-02 0.42 1.0 T 5 -106.1217548 -0.720152E-04 0.394E-02 0.42 1.0 T 6 -106.1217766 -0.217565E-04 0.106E-02 0.42 1.0 T 7 -106.1217783 -0.173392E-05 0.987E-03 0.42 1.1 T 8 -106.1217796 -0.128075E-05 0.422E-03 0.42 2.5 T 9 -106.1217799 -0.291529E-06 0.318E-03 0.42 3.3 T 10 -106.1217802 -0.268966E-06 0.495E-04 0.42 21.5 T 11 -106.1217802 0.110035E-08 0.663E-04 0.42 16.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -104.6880593 Eh change -0.1982028E-02 Eh gradient norm : 0.0724934 Eh/α predicted -0.2806542E-02 ( 41.60%) displ. norm : 0.4691789 α lambda -0.3202775E-02 maximum displ.: 0.2618897 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -106.1185930 -0.106119E+03 0.415E-01 0.38 0.0 T 2 -106.0820396 0.365534E-01 0.182E+00 0.68 1.0 T 3 -106.1186133 -0.365737E-01 0.378E-01 0.43 1.0 T 4 -106.1209404 -0.232709E-02 0.154E-01 0.39 1.0 T 5 -106.1215926 -0.652253E-03 0.486E-02 0.40 1.0 T 6 -106.1215935 -0.849478E-06 0.222E-02 0.40 1.0 T 7 -106.1216057 -0.122755E-04 0.863E-03 0.40 1.2 T 8 -106.1216006 0.519296E-05 0.168E-02 0.40 1.0 T 9 -106.1216058 -0.528006E-05 0.749E-03 0.40 1.4 T 10 -106.1216069 -0.109448E-05 0.235E-03 0.40 4.5 T 11 -106.1216070 -0.113514E-06 0.672E-04 0.40 15.9 T 12 -106.1216070 0.296384E-08 0.642E-04 0.40 16.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -104.6896957 Eh change -0.1636400E-02 Eh gradient norm : 0.0742370 Eh/α predicted -0.1953904E-02 ( 19.40%) displ. norm : 0.3820061 α lambda -0.9141492E-02 maximum displ.: 0.1303650 α in ANC's #4, #19, #35, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -106.1401083 -0.106140E+03 0.852E-01 0.36 0.0 T 2 -106.0276923 0.112416E+00 0.338E+00 1.04 1.0 T 3 -106.1323703 -0.104678E+00 0.958E-01 0.45 1.0 T 4 -106.1464431 -0.140728E-01 0.459E-01 0.36 1.0 T 5 -106.1518371 -0.539406E-02 0.161E-01 0.36 1.0 T 6 -106.1522817 -0.444553E-03 0.361E-02 0.36 1.0 T 7 -106.1523109 -0.291868E-04 0.229E-02 0.35 1.0 T 8 -106.1523185 -0.767559E-05 0.165E-02 0.36 1.0 T 9 -106.1523175 0.102780E-05 0.171E-02 0.36 1.0 T 10 -106.1523241 -0.661119E-05 0.225E-03 0.36 4.7 T 11 -106.1523242 -0.914059E-07 0.142E-03 0.36 7.5 T 12 -106.1523241 0.720484E-07 0.229E-03 0.36 4.7 T 13 -106.1523242 -0.934055E-07 0.571E-04 0.36 18.7 T 14 -106.1523242 -0.379029E-08 0.400E-04 0.36 26.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.046 sec * total energy : -104.6950644 Eh change -0.5368735E-02 Eh gradient norm : 0.0605422 Eh/α predicted -0.5237753E-02 ( -2.44%) displ. norm : 0.4389781 α lambda -0.1147627E-01 maximum displ.: 0.1241517 α in ANC's #6, #9, #32, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -106.1399357 -0.106140E+03 0.121E+00 0.44 0.0 T 2 -105.9205778 0.219358E+00 0.481E+00 1.29 1.0 T 3 -106.1166636 -0.196086E+00 0.143E+00 0.44 1.0 T 4 -106.1463096 -0.296459E-01 0.829E-01 0.43 1.0 T 5 -106.1602547 -0.139452E-01 0.393E-01 0.37 1.0 T 6 -106.1637406 -0.348586E-02 0.131E-01 0.35 1.0 T 7 -106.1639082 -0.167639E-03 0.924E-02 0.35 1.0 T 8 -106.1640613 -0.153064E-03 0.231E-02 0.34 1.0 T 9 -106.1640667 -0.543758E-05 0.206E-02 0.34 1.0 T 10 -106.1640759 -0.912305E-05 0.471E-03 0.34 2.3 T 11 -106.1640744 0.151285E-05 0.917E-03 0.34 1.2 T 12 -106.1640760 -0.162077E-05 0.111E-03 0.34 9.6 T 13 -106.1640760 -0.813391E-08 0.559E-04 0.34 19.1 T 14 -106.1640760 -0.956017E-08 0.355E-04 0.34 30.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.046 sec * total energy : -104.7010007 Eh change -0.5936269E-02 Eh gradient norm : 0.0663916 Eh/α predicted -0.6843883E-02 ( 15.29%) displ. norm : 0.4368435 α lambda -0.1593145E-01 maximum displ.: 0.1778218 α in ANC's #18, #17, #29, ... * RMSD in coord.: 0.5701334 α energy gain -0.4106092E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7937040210539957E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010044 0.010098 0.010145 0.010247 0.010582 0.010695 0.010860 0.011072 0.011293 0.011474 0.011660 Highest eigenvalues 1.522794 1.527334 1.527359 1.888960 1.904453 1.927859 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -106.1415140 -0.106142E+03 0.633E-01 0.37 0.0 T 2 -106.0014695 0.140045E+00 0.327E+00 0.74 1.0 T 3 -106.1379645 -0.136495E+00 0.703E-01 0.33 1.0 T 4 -106.1340536 0.391090E-02 0.837E-01 0.41 1.0 T 5 -106.1458388 -0.117852E-01 0.383E-01 0.36 1.0 T 6 -106.1489075 -0.306874E-02 0.621E-02 0.33 1.0 T 7 -106.1489572 -0.497513E-04 0.327E-02 0.33 1.0 T 8 -106.1489749 -0.176395E-04 0.867E-03 0.33 1.2 T 9 -106.1489751 -0.197636E-06 0.398E-03 0.33 2.7 T 10 -106.1489752 -0.110962E-06 0.343E-03 0.33 3.1 T 11 -106.1489743 0.912298E-06 0.716E-03 0.33 1.5 T 12 -106.1489752 -0.938368E-06 0.208E-03 0.33 5.1 T 13 -106.1489753 -0.756171E-07 0.649E-04 0.33 16.4 T 14 -106.1489753 -0.171062E-08 0.815E-04 0.33 13.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.046 sec * total energy : -104.7073443 Eh change -0.6343599E-02 Eh gradient norm : 0.0450951 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3425684 α lambda -0.5826199E-02 maximum displ.: 0.2090178 α in ANC's #47, #40, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -106.1516279 -0.106152E+03 0.282E-01 0.34 0.0 T 2 -106.1000032 0.516247E-01 0.185E+00 0.36 1.0 T 3 -106.1524936 -0.524903E-01 0.128E-01 0.33 1.0 T 4 -106.1526729 -0.179317E-03 0.677E-02 0.32 1.0 T 5 -106.1526626 0.102480E-04 0.419E-02 0.32 1.0 T 6 -106.1525223 0.140312E-03 0.909E-02 0.33 1.0 T 7 -106.1527091 -0.186806E-03 0.796E-03 0.32 1.3 T 8 -106.1527070 0.214695E-05 0.137E-02 0.32 1.0 T 9 -106.1527111 -0.413808E-05 0.253E-03 0.32 4.2 T 10 -106.1527111 -0.272493E-07 0.179E-03 0.32 6.0 T 11 -106.1527112 -0.500570E-07 0.574E-04 0.32 18.6 T 12 -106.1527112 0.136421E-07 0.948E-04 0.32 11.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -104.7115813 Eh change -0.4237020E-02 Eh gradient norm : 0.0214693 Eh/α predicted -0.3255161E-02 ( -23.17%) displ. norm : 0.4579208 α lambda -0.3962502E-02 maximum displ.: 0.2734770 α in ANC's #47, #40, #53, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -106.1503288 -0.106150E+03 0.529E-01 0.38 0.0 T 2 -105.9945375 0.155791E+00 0.318E+00 0.56 1.0 T 3 -106.1541912 -0.159654E+00 0.240E-01 0.30 1.0 T 4 -106.1549359 -0.744672E-03 0.186E-01 0.33 1.0 T 5 -106.1553123 -0.376377E-03 0.114E-01 0.33 1.0 T 6 -106.1555701 -0.257847E-03 0.298E-02 0.31 1.0 T 7 -106.1555870 -0.168375E-04 0.160E-02 0.31 1.0 T 8 -106.1555860 0.977304E-06 0.138E-02 0.32 1.0 T 9 -106.1555872 -0.116261E-05 0.132E-02 0.31 1.0 T 10 -106.1555904 -0.322587E-05 0.561E-03 0.31 1.9 T 11 -106.1555911 -0.713862E-06 0.567E-04 0.31 18.8 T 12 -106.1555910 0.118399E-06 0.237E-03 0.31 4.5 T 13 -106.1555911 -0.123744E-06 0.311E-04 0.31 34.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -104.7141777 Eh change -0.2596423E-02 Eh gradient norm : 0.0152874 Eh/α predicted -0.2396709E-02 ( -7.69%) displ. norm : 0.4214755 α lambda -0.1981575E-02 maximum displ.: 0.2193061 α in ANC's #47, #40, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -106.1531469 -0.106153E+03 0.362E-01 0.36 0.0 T 2 -106.0198337 0.133313E+00 0.266E+00 0.40 1.0 T 3 -106.1557148 -0.135881E+00 0.112E-01 0.30 1.0 T 4 -106.1558162 -0.101416E-03 0.118E-01 0.32 1.0 T 5 -106.1559413 -0.125152E-03 0.688E-02 0.31 1.0 T 6 -106.1560283 -0.869732E-04 0.303E-02 0.30 1.0 T 7 -106.1560498 -0.214637E-04 0.150E-02 0.31 1.0 T 8 -106.1560523 -0.248455E-05 0.104E-02 0.31 1.0 T 9 -106.1560547 -0.248486E-05 0.398E-03 0.30 2.7 T 10 -106.1560548 -0.633916E-07 0.366E-03 0.30 2.9 T 11 -106.1560551 -0.281514E-06 0.737E-04 0.31 14.5 T 12 -106.1560551 0.354026E-08 0.971E-04 0.31 11.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.046 sec * total energy : -104.7155097 Eh change -0.1332013E-02 Eh gradient norm : 0.0150371 Eh/α predicted -0.1166821E-02 ( -12.40%) displ. norm : 0.4353155 α lambda -0.1352205E-02 maximum displ.: 0.2123884 α in ANC's #47, #5, #14, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -106.1541942 -0.106154E+03 0.328E-01 0.36 0.0 T 2 -106.0141606 0.140034E+00 0.265E+00 0.35 1.0 T 3 -106.1565978 -0.142437E+00 0.776E-02 0.29 1.0 T 4 -106.1565522 0.456344E-04 0.113E-01 0.31 1.0 T 5 -106.1566927 -0.140556E-03 0.665E-02 0.31 1.0 T 6 -106.1568009 -0.108233E-03 0.164E-02 0.29 1.0 T 7 -106.1568024 -0.146649E-05 0.122E-02 0.29 1.0 T 8 -106.1568045 -0.203923E-05 0.917E-03 0.30 1.2 T 9 -106.1568067 -0.220706E-05 0.232E-03 0.30 4.6 T 10 -106.1568063 0.370119E-06 0.398E-03 0.30 2.7 T 11 -106.1568067 -0.399709E-06 0.607E-04 0.30 17.6 T 12 -106.1568067 0.588369E-08 0.758E-04 0.30 14.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.046 sec * total energy : -104.7164980 Eh change -0.9882356E-03 Eh gradient norm : 0.0116268 Eh/α predicted -0.8042244E-03 ( -18.62%) displ. norm : 0.4402483 α lambda -0.9122287E-03 maximum displ.: 0.1770302 α in ANC's #47, #5, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -106.1577333 -0.106158E+03 0.198E-01 0.33 0.0 T 2 -106.0849080 0.728253E-01 0.183E+00 0.24 1.0 T 3 -106.1586830 -0.737750E-01 0.537E-02 0.28 1.0 T 4 -106.1586026 0.804425E-04 0.909E-02 0.30 1.0 T 5 -106.1586227 -0.201605E-04 0.686E-02 0.30 1.0 T 6 -106.1587531 -0.130405E-03 0.117E-02 0.29 1.0 T 7 -106.1587534 -0.225090E-06 0.110E-02 0.29 1.0 T 8 -106.1587568 -0.340521E-05 0.284E-03 0.29 3.8 T 9 -106.1587569 -0.125674E-06 0.128E-03 0.29 8.3 T 10 -106.1587569 -0.196077E-07 0.768E-04 0.29 13.9 T 11 -106.1587569 -0.474421E-08 0.351E-04 0.29 30.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7171806 Eh change -0.6826315E-03 Eh gradient norm : 0.0111286 Eh/α predicted -0.5445348E-03 ( -20.23%) displ. norm : 0.4544515 α lambda -0.7185551E-03 maximum displ.: 0.1813051 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -106.1605980 -0.106161E+03 0.103E-01 0.31 0.0 T 2 -106.1479166 0.126814E-01 0.754E-01 0.22 1.0 T 3 -106.1607803 -0.128637E-01 0.714E-02 0.28 1.0 T 4 -106.1608661 -0.858042E-04 0.417E-02 0.29 1.0 T 5 -106.1607982 0.679034E-04 0.518E-02 0.30 1.0 T 6 -106.1608796 -0.813594E-04 0.113E-02 0.29 1.0 T 7 -106.1608802 -0.604290E-06 0.747E-03 0.29 1.4 T 8 -106.1608821 -0.190852E-05 0.139E-03 0.29 7.7 T 9 -106.1608821 0.145972E-08 0.148E-03 0.29 7.2 T 10 -106.1608821 -0.280288E-07 0.678E-04 0.29 15.7 T 11 -106.1608821 -0.548594E-08 0.367E-04 0.29 29.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7177372 Eh change -0.5566376E-03 Eh gradient norm : 0.0107922 Eh/α predicted -0.4334882E-03 ( -22.12%) displ. norm : 0.4869274 α lambda -0.6378258E-03 maximum displ.: 0.2121782 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -106.1622685 -0.106162E+03 0.789E-02 0.30 0.0 T 2 -106.1615196 0.748933E-03 0.194E-01 0.26 1.0 T 3 -106.1621873 -0.667703E-03 0.120E-01 0.30 1.0 T 4 -106.1623721 -0.184846E-03 0.323E-02 0.29 1.0 T 5 -106.1623406 0.315004E-04 0.310E-02 0.30 1.0 T 6 -106.1623717 -0.310967E-04 0.976E-03 0.29 1.1 T 7 -106.1623731 -0.132532E-05 0.696E-03 0.29 1.5 T 8 -106.1623745 -0.148081E-05 0.187E-03 0.29 5.7 T 9 -106.1623745 0.188932E-07 0.224E-03 0.29 4.8 T 10 -106.1623746 -0.113502E-06 0.364E-04 0.29 29.3 T 11 -106.1623746 -0.117143E-08 0.274E-04 0.29 38.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -104.7182320 Eh change -0.4948087E-03 Eh gradient norm : 0.0085253 Eh/α predicted -0.3945404E-03 ( -20.26%) displ. norm : 0.4924451 α lambda -0.5257478E-03 maximum displ.: 0.2364917 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -106.1626163 -0.106163E+03 0.847E-02 0.31 0.0 T 2 -106.1623009 0.315407E-03 0.167E-01 0.28 1.0 T 3 -106.1626690 -0.368115E-03 0.635E-02 0.30 1.0 T 4 -106.1626638 0.521795E-05 0.662E-02 0.29 1.0 T 5 -106.1626650 -0.114611E-05 0.413E-02 0.31 1.0 T 6 -106.1627197 -0.547347E-04 0.979E-03 0.30 1.1 T 7 -106.1627214 -0.169688E-05 0.600E-03 0.30 1.8 T 8 -106.1627225 -0.107590E-05 0.158E-03 0.30 6.7 T 9 -106.1627224 0.617719E-07 0.209E-03 0.30 5.1 T 10 -106.1627225 -0.962682E-07 0.311E-04 0.30 34.3 T 11 -106.1627225 -0.218211E-08 0.258E-04 0.30 41.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7186251 Eh change -0.3930791E-03 Eh gradient norm : 0.0068915 Eh/α predicted -0.3266224E-03 ( -16.91%) displ. norm : 0.4180985 α lambda -0.3904782E-03 maximum displ.: 0.2253231 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -106.1642185 -0.106164E+03 0.893E-02 0.32 0.0 T 2 -106.1639254 0.293039E-03 0.207E-01 0.30 1.0 T 3 -106.1643128 -0.387382E-03 0.336E-02 0.30 1.0 T 4 -106.1642413 0.715177E-04 0.667E-02 0.32 1.0 T 5 -106.1643152 -0.739349E-04 0.273E-02 0.31 1.0 T 6 -106.1643330 -0.177683E-04 0.862E-03 0.31 1.2 T 7 -106.1643338 -0.755732E-06 0.570E-03 0.31 1.9 T 8 -106.1643346 -0.834152E-06 0.128E-03 0.31 8.3 T 9 -106.1643346 0.596826E-08 0.157E-03 0.31 6.8 T 10 -106.1643346 -0.335158E-07 0.365E-04 0.31 29.2 T 11 -106.1643346 -0.231807E-08 0.273E-04 0.31 39.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7189097 Eh change -0.2845401E-03 Eh gradient norm : 0.0067030 Eh/α predicted -0.2293727E-03 ( -19.39%) displ. norm : 0.4087908 α lambda -0.2992519E-03 maximum displ.: 0.2274357 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -106.1634667 -0.106163E+03 0.760E-02 0.34 0.0 T 2 -106.1620480 0.141870E-02 0.216E-01 0.27 1.0 T 3 -106.1635095 -0.146156E-02 0.103E-01 0.32 1.0 T 4 -106.1635793 -0.697699E-04 0.305E-02 0.32 1.0 T 5 -106.1635115 0.677882E-04 0.418E-02 0.33 1.0 T 6 -106.1635808 -0.692318E-04 0.951E-03 0.32 1.1 T 7 -106.1635829 -0.218296E-05 0.202E-03 0.32 5.3 T 8 -106.1635830 -0.220851E-07 0.136E-03 0.32 7.8 T 9 -106.1635829 0.646986E-07 0.184E-03 0.32 5.8 T 10 -106.1635830 -0.918571E-07 0.387E-04 0.32 27.6 T 11 -106.1635830 -0.371567E-08 0.237E-04 0.32 45.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7191204 Eh change -0.2107916E-03 Eh gradient norm : 0.0079495 Eh/α predicted -0.1746331E-03 ( -17.15%) displ. norm : 0.4122232 α lambda -0.4430999E-03 maximum displ.: 0.2467878 α in ANC's #4, #5, #27, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -106.1672309 -0.106167E+03 0.103E-01 0.36 0.0 T 2 -106.1666264 0.604421E-03 0.225E-01 0.30 1.0 T 3 -106.1673432 -0.716805E-03 0.809E-02 0.34 1.0 T 4 -106.1673842 -0.409167E-04 0.468E-02 0.32 1.0 T 5 -106.1673536 0.305277E-04 0.417E-02 0.35 1.0 T 6 -106.1674165 -0.628173E-04 0.882E-03 0.34 1.2 T 7 -106.1674170 -0.496546E-06 0.688E-03 0.33 1.6 T 8 -106.1674182 -0.120341E-05 0.162E-03 0.33 6.6 T 9 -106.1674181 0.418210E-07 0.189E-03 0.33 5.6 T 10 -106.1674182 -0.727602E-07 0.645E-04 0.33 16.5 T 11 -106.1674182 -0.134340E-07 0.364E-04 0.33 29.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.7193896 Eh change -0.2691315E-03 Eh gradient norm : 0.0090919 Eh/α predicted -0.2591975E-03 ( -3.69%) displ. norm : 0.4114684 α lambda -0.3525361E-03 maximum displ.: 0.2358008 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -106.1647860 -0.106165E+03 0.961E-02 0.38 0.0 T 2 -106.1631336 0.165236E-02 0.232E-01 0.29 1.0 T 3 -106.1648612 -0.172763E-02 0.126E-01 0.36 1.0 T 4 -106.1649682 -0.106990E-03 0.283E-02 0.35 1.0 T 5 -106.1649223 0.459659E-04 0.385E-02 0.36 1.0 T 6 -106.1649688 -0.465611E-04 0.775E-03 0.35 1.4 T 7 -106.1649694 -0.540599E-06 0.363E-03 0.35 2.9 T 8 -106.1649697 -0.289795E-06 0.208E-03 0.35 5.1 T 9 -106.1649698 -0.182888E-06 0.955E-04 0.35 11.2 T 10 -106.1649698 -0.356302E-08 0.726E-04 0.35 14.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.7195936 Eh change -0.2040448E-03 Eh gradient norm : 0.0111319 Eh/α predicted -0.2061118E-03 ( 1.01%) displ. norm : 0.2367482 α lambda -0.4521253E-03 maximum displ.: 0.1055957 α in ANC's #8, #4, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -106.1667749 -0.106167E+03 0.665E-02 0.37 0.0 T 2 -106.1650056 0.176931E-02 0.250E-01 0.29 1.0 T 3 -106.1668799 -0.187430E-02 0.464E-02 0.34 1.0 T 4 -106.1669312 -0.513076E-04 0.258E-02 0.35 1.0 T 5 -106.1668972 0.339903E-04 0.339E-02 0.36 1.0 T 6 -106.1669381 -0.408579E-04 0.733E-03 0.35 1.5 T 7 -106.1669391 -0.108392E-05 0.276E-03 0.35 3.9 T 8 -106.1669394 -0.281495E-06 0.172E-03 0.35 6.2 T 9 -106.1669395 -0.557620E-07 0.107E-03 0.35 9.9 T 10 -106.1669395 -0.314091E-07 0.439E-04 0.35 24.3 T 11 -106.1669395 -0.116734E-08 0.325E-04 0.35 32.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -104.7198372 Eh change -0.2435935E-03 Eh gradient norm : 0.0073387 Eh/α predicted -0.2387341E-03 ( -1.99%) displ. norm : 0.3028556 α lambda -0.2336338E-03 maximum displ.: 0.1521040 α in ANC's #4, #11, #27, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -106.1647977 -0.106165E+03 0.845E-02 0.38 0.0 T 2 -106.1645980 0.199753E-03 0.173E-01 0.33 1.0 T 3 -106.1648617 -0.263679E-03 0.399E-02 0.36 1.0 T 4 -106.1648642 -0.257445E-05 0.317E-02 0.36 1.0 T 5 -106.1648526 0.116494E-04 0.254E-02 0.37 1.0 T 6 -106.1648721 -0.194740E-04 0.470E-03 0.36 2.3 T 7 -106.1648721 -0.327491E-08 0.335E-03 0.36 3.2 T 8 -106.1648722 -0.125731E-06 0.143E-03 0.36 7.5 T 9 -106.1648722 -0.512508E-07 0.566E-04 0.36 18.8 T 10 -106.1648722 0.298954E-09 0.563E-04 0.36 18.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.7199783 Eh change -0.1410852E-03 Eh gradient norm : 0.0077602 Eh/α predicted -0.1275393E-03 ( -9.60%) displ. norm : 0.1443601 α lambda -0.1859154E-03 maximum displ.: 0.0516880 α in ANC's #8, #11, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -106.1673135 -0.106167E+03 0.510E-02 0.37 0.0 T 2 -106.1672483 0.652936E-04 0.120E-01 0.37 1.0 T 3 -106.1673325 -0.842678E-04 0.163E-02 0.36 1.0 T 4 -106.1673266 0.589617E-05 0.228E-02 0.37 1.0 T 5 -106.1673337 -0.708694E-05 0.106E-02 0.37 1.0 T 6 -106.1673349 -0.118367E-05 0.266E-03 0.37 4.0 T 7 -106.1673349 0.441161E-07 0.218E-03 0.37 4.9 T 8 -106.1673349 -0.787575E-07 0.816E-04 0.37 13.1 T 9 -106.1673349 -0.164831E-07 0.354E-04 0.37 30.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7200925 Eh change -0.1142186E-03 Eh gradient norm : 0.0054151 Eh/α predicted -0.9489709E-04 ( -16.92%) displ. norm : 0.3392321 α lambda -0.2067389E-03 maximum displ.: 0.1533797 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -106.1652359 -0.106165E+03 0.774E-02 0.40 0.0 T 2 -106.1650937 0.142287E-03 0.151E-01 0.35 1.0 T 3 -106.1652891 -0.195438E-03 0.345E-02 0.38 1.0 T 4 -106.1652915 -0.245673E-05 0.277E-02 0.38 1.0 T 5 -106.1652848 0.678955E-05 0.212E-02 0.39 1.0 T 6 -106.1652955 -0.107558E-04 0.392E-03 0.38 2.7 T 7 -106.1652956 -0.657984E-07 0.226E-03 0.38 4.7 T 8 -106.1652956 -0.368928E-07 0.125E-03 0.38 8.5 T 9 -106.1652957 -0.438550E-07 0.445E-04 0.38 24.0 T 10 -106.1652957 0.197787E-08 0.536E-04 0.38 19.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.7202418 Eh change -0.1492276E-03 Eh gradient norm : 0.0062528 Eh/α predicted -0.1152690E-03 ( -22.76%) displ. norm : 0.3014651 α lambda -0.2493321E-03 maximum displ.: 0.1090477 α in ANC's #9, #6, #11, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -106.1664380 -0.106166E+03 0.622E-02 0.40 0.0 T 2 -106.1663572 0.807523E-04 0.103E-01 0.36 1.0 T 3 -106.1664743 -0.117079E-03 0.331E-02 0.38 1.0 T 4 -106.1664781 -0.376712E-05 0.234E-02 0.38 1.0 T 5 -106.1664744 0.363535E-05 0.170E-02 0.39 1.0 T 6 -106.1664802 -0.571909E-05 0.330E-03 0.38 3.2 T 7 -106.1664802 -0.789775E-07 0.168E-03 0.38 6.3 T 8 -106.1664803 -0.141722E-07 0.101E-03 0.38 10.6 T 9 -106.1664803 -0.200540E-07 0.521E-04 0.38 20.5 T 10 -106.1664803 -0.151321E-08 0.427E-04 0.38 25.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -104.7204117 Eh change -0.1699167E-03 Eh gradient norm : 0.0054013 Eh/α predicted -0.1359993E-03 ( -19.96%) displ. norm : 0.2848042 α lambda -0.1845595E-03 maximum displ.: 0.1063606 α in ANC's #6, #9, #27, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -106.1668934 -0.106167E+03 0.618E-02 0.42 0.0 T 2 -106.1668383 0.550447E-04 0.113E-01 0.37 1.0 T 3 -106.1669324 -0.940847E-04 0.260E-02 0.39 1.0 T 4 -106.1669338 -0.138670E-05 0.193E-02 0.40 1.0 T 5 -106.1669339 -0.784130E-07 0.103E-02 0.40 1.0 T 6 -106.1669359 -0.202384E-05 0.264E-03 0.39 4.0 T 7 -106.1669360 -0.125350E-06 0.210E-03 0.40 5.1 T 8 -106.1669361 -0.426757E-07 0.980E-04 0.40 10.9 T 9 -106.1669361 -0.526288E-08 0.605E-04 0.40 17.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7205442 Eh change -0.1325279E-03 Eh gradient norm : 0.0061874 Eh/α predicted -0.9976557E-04 ( -24.72%) displ. norm : 0.3429058 α lambda -0.2434846E-03 maximum displ.: 0.1333477 α in ANC's #6, #9, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -106.1670870 -0.106167E+03 0.806E-02 0.44 0.0 T 2 -106.1670154 0.715676E-04 0.157E-01 0.39 1.0 T 3 -106.1671486 -0.133206E-03 0.288E-02 0.40 1.0 T 4 -106.1671509 -0.222455E-05 0.226E-02 0.42 1.0 T 5 -106.1671520 -0.117132E-05 0.165E-02 0.42 1.0 T 6 -106.1671546 -0.260672E-05 0.298E-03 0.41 3.6 T 7 -106.1671546 0.180189E-07 0.263E-03 0.41 4.0 T 8 -106.1671547 -0.641100E-07 0.896E-04 0.41 11.9 T 9 -106.1671547 0.210015E-08 0.732E-04 0.41 14.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7207027 Eh change -0.1585530E-03 Eh gradient norm : 0.0074233 Eh/α predicted -0.1360625E-03 ( -14.18%) displ. norm : 0.3230446 α lambda -0.3168195E-03 maximum displ.: 0.1501525 α in ANC's #5, #47, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -106.1721015 -0.106172E+03 0.458E-02 0.43 0.0 T 2 -106.1720985 0.297534E-05 0.483E-02 0.41 1.0 T 3 -106.1721150 -0.164937E-04 0.310E-02 0.42 1.0 T 4 -106.1721126 0.239308E-05 0.181E-02 0.43 1.0 T 5 -106.1721168 -0.419135E-05 0.858E-03 0.42 1.2 T 6 -106.1721174 -0.578507E-06 0.189E-03 0.42 5.6 T 7 -106.1721174 0.193619E-08 0.160E-03 0.42 6.7 T 8 -106.1721174 -0.190170E-07 0.810E-04 0.42 13.2 T 9 -106.1721174 -0.310730E-08 0.357E-04 0.42 29.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7206577 Eh change 0.4503791E-04 Eh gradient norm : 0.0131345 Eh/α predicted -0.1749435E-03 (-488.44%) displ. norm : 0.2799999 α lambda -0.5366631E-03 maximum displ.: 0.1023672 α in ANC's #6, #27, #28, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -106.1678133 -0.106168E+03 0.887E-02 0.46 0.0 T 2 -106.1677199 0.933893E-04 0.182E-01 0.42 1.0 T 3 -106.1678627 -0.142760E-03 0.273E-02 0.43 1.0 T 4 -106.1678605 0.214390E-05 0.289E-02 0.44 1.0 T 5 -106.1678636 -0.301754E-05 0.153E-02 0.44 1.0 T 6 -106.1678663 -0.269574E-05 0.252E-03 0.44 4.2 T 7 -106.1678662 0.229295E-07 0.280E-03 0.43 3.8 T 8 -106.1678663 -0.547928E-07 0.931E-04 0.44 11.5 T 9 -106.1678663 -0.120129E-08 0.704E-04 0.44 15.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7208900 Eh change -0.2323364E-03 Eh gradient norm : 0.0095675 Eh/α predicted -0.2893725E-03 ( 24.55%) displ. norm : 0.1042154 α lambda -0.2070095E-03 maximum displ.: 0.0396235 α in ANC's #6, #9, #5, ... * RMSD in coord.: 0.5980419 α energy gain -0.1988938E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0831546069696470E-002 Lowest eigenvalues of input Hessian 0.010000 0.010775 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010996 0.011029 0.011084 0.011173 0.011431 0.011533 0.011625 0.011903 0.012073 0.012195 Highest eigenvalues 1.459287 1.523895 1.527496 1.920374 1.922084 2.106520 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -106.1680787 -0.106168E+03 0.307E-02 0.42 0.0 T 2 -106.1680612 0.174966E-04 0.615E-02 0.43 1.0 T 3 -106.1680869 -0.257136E-04 0.118E-02 0.43 1.0 T 4 -106.1680840 0.291602E-05 0.120E-02 0.42 1.0 T 5 -106.1680872 -0.321019E-05 0.636E-03 0.42 1.7 T 6 -106.1680876 -0.379239E-06 0.106E-03 0.42 10.0 T 7 -106.1680876 0.892470E-09 0.103E-03 0.42 10.3 T 8 -106.1680876 -0.115656E-07 0.377E-04 0.42 28.3 T 9 -106.1680876 0.880760E-09 0.427E-04 0.42 25.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7209170 Eh change -0.2691550E-04 Eh gradient norm : 0.0100016 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0655217 α lambda -0.1626950E-03 maximum displ.: 0.0336659 α in ANC's #14, #16, #12, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -106.1690037 -0.106169E+03 0.213E-02 0.43 0.0 T 2 -106.1690008 0.288854E-05 0.351E-02 0.42 1.0 T 3 -106.1690058 -0.499053E-05 0.792E-03 0.42 1.3 T 4 -106.1690055 0.325758E-06 0.763E-03 0.43 1.4 T 5 -106.1690059 -0.403329E-06 0.251E-03 0.43 4.3 T 6 -106.1690059 -0.684381E-07 0.935E-04 0.43 11.4 T 7 -106.1690059 -0.250822E-08 0.723E-04 0.43 14.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7210362 Eh change -0.1192563E-03 Eh gradient norm : 0.0036656 Eh/α predicted -0.8584638E-04 ( -28.02%) displ. norm : 0.1256357 α lambda -0.1357243E-03 maximum displ.: 0.0660356 α in ANC's #14, #16, #11, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -106.1695851 -0.106170E+03 0.389E-02 0.43 0.0 T 2 -106.1695715 0.136297E-04 0.708E-02 0.42 1.0 T 3 -106.1695923 -0.208387E-04 0.113E-02 0.43 1.0 T 4 -106.1695916 0.673933E-06 0.125E-02 0.43 1.0 T 5 -106.1695925 -0.842642E-06 0.375E-03 0.43 2.8 T 6 -106.1695927 -0.230053E-06 0.142E-03 0.43 7.5 T 7 -106.1695927 -0.326551E-08 0.117E-03 0.43 9.1 T 8 -106.1695927 -0.389159E-08 0.360E-04 0.43 29.6 T 9 -106.1695927 0.305675E-09 0.291E-04 0.43 36.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.046 sec * total energy : -104.7211215 Eh change -0.8526031E-04 Eh gradient norm : 0.0038954 Eh/α predicted -0.6895527E-04 ( -19.12%) displ. norm : 0.1435734 α lambda -0.8518188E-04 maximum displ.: 0.0735166 α in ANC's #14, #16, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -106.1691859 -0.106169E+03 0.422E-02 0.44 0.0 T 2 -106.1691686 0.172682E-04 0.770E-02 0.42 1.0 T 3 -106.1691947 -0.260801E-04 0.117E-02 0.43 1.0 T 4 -106.1691941 0.620798E-06 0.130E-02 0.43 1.0 T 5 -106.1691949 -0.812881E-06 0.369E-03 0.43 2.9 T 6 -106.1691952 -0.282066E-06 0.103E-03 0.43 10.3 T 7 -106.1691952 -0.207814E-08 0.103E-03 0.43 10.4 T 8 -106.1691952 -0.392441E-08 0.357E-04 0.43 29.9 T 9 -106.1691952 -0.234536E-09 0.254E-04 0.43 41.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7211875 Eh change -0.6605452E-04 Eh gradient norm : 0.0055494 Eh/α predicted -0.4347827E-04 ( -34.18%) displ. norm : 0.2502411 α lambda -0.1322663E-03 maximum displ.: 0.1112611 α in ANC's #14, #16, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -106.1679199 -0.106168E+03 0.662E-02 0.44 0.0 T 2 -106.1678783 0.415650E-04 0.117E-01 0.41 1.0 T 3 -106.1679405 -0.621318E-04 0.200E-02 0.42 1.0 T 4 -106.1679386 0.188299E-05 0.239E-02 0.43 1.0 T 5 -106.1679409 -0.236838E-05 0.586E-03 0.43 1.8 T 6 -106.1679416 -0.632638E-06 0.168E-03 0.42 6.3 T 7 -106.1679416 0.712647E-08 0.165E-03 0.42 6.5 T 8 -106.1679416 -0.229135E-07 0.833E-04 0.42 12.8 T 9 -106.1679416 -0.248257E-08 0.495E-04 0.42 21.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7212649 Eh change -0.7734903E-04 Eh gradient norm : 0.0051237 Eh/α predicted -0.7030436E-04 ( -9.11%) displ. norm : 0.1021916 α lambda -0.7955066E-04 maximum displ.: 0.0431844 α in ANC's #4, #7, #16, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -106.1688301 -0.106169E+03 0.152E-02 0.43 0.0 T 2 -106.1688299 0.194978E-06 0.135E-02 0.42 1.0 T 3 -106.1688302 -0.355554E-06 0.106E-02 0.42 1.0 T 4 -106.1688304 -0.136393E-06 0.539E-03 0.42 2.0 T 5 -106.1688306 -0.214147E-06 0.188E-03 0.42 5.7 T 6 -106.1688306 -0.272060E-07 0.381E-04 0.42 28.0 T 7 -106.1688306 0.107961E-08 0.403E-04 0.42 26.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7213190 Eh change -0.5408201E-04 Eh gradient norm : 0.0019982 Eh/α predicted -0.4019144E-04 ( -25.68%) displ. norm : 0.2832052 α lambda -0.6616649E-04 maximum displ.: 0.1222764 α in ANC's #4, #7, #16, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -106.1692417 -0.106169E+03 0.489E-02 0.44 0.0 T 2 -106.1692270 0.146436E-04 0.716E-02 0.42 1.0 T 3 -106.1692503 -0.232517E-04 0.218E-02 0.43 1.0 T 4 -106.1692487 0.155186E-05 0.188E-02 0.43 1.0 T 5 -106.1692505 -0.179272E-05 0.765E-03 0.43 1.4 T 6 -106.1692511 -0.582328E-06 0.137E-03 0.43 7.8 T 7 -106.1692511 -0.143980E-08 0.109E-03 0.43 9.8 T 8 -106.1692511 -0.659777E-08 0.317E-04 0.43 33.6 T 9 -106.1692511 -0.122114E-09 0.263E-04 0.43 40.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7213852 Eh change -0.6619323E-04 Eh gradient norm : 0.0031685 Eh/α predicted -0.3426304E-04 ( -48.24%) displ. norm : 0.1739784 α lambda -0.6044725E-04 maximum displ.: 0.0827805 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -106.1699873 -0.106170E+03 0.287E-02 0.43 0.0 T 2 -106.1699794 0.795253E-05 0.452E-02 0.43 1.0 T 3 -106.1699908 -0.114328E-04 0.131E-02 0.43 1.0 T 4 -106.1699900 0.822260E-06 0.138E-02 0.43 1.0 T 5 -106.1699908 -0.825934E-06 0.514E-03 0.43 2.1 T 6 -106.1699911 -0.245634E-06 0.606E-04 0.43 17.6 T 7 -106.1699911 0.904350E-09 0.698E-04 0.43 15.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.046 sec * total energy : -104.7214368 Eh change -0.5167704E-04 Eh gradient norm : 0.0029453 Eh/α predicted -0.3113926E-04 ( -39.74%) displ. norm : 0.3701985 α lambda -0.1195279E-03 maximum displ.: 0.1768670 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -106.1700646 -0.106170E+03 0.597E-02 0.44 0.0 T 2 -106.1700186 0.459632E-04 0.961E-02 0.43 1.0 T 3 -106.1700821 -0.634575E-04 0.277E-02 0.43 1.0 T 4 -106.1700770 0.509558E-05 0.298E-02 0.43 1.0 T 5 -106.1700821 -0.517595E-05 0.103E-02 0.43 1.0 T 6 -106.1700830 -0.916132E-06 0.133E-03 0.43 8.0 T 7 -106.1700831 -0.600465E-09 0.126E-03 0.43 8.4 T 8 -106.1700831 -0.152554E-07 0.434E-04 0.43 24.6 T 9 -106.1700831 -0.818090E-09 0.420E-04 0.43 25.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7215264 Eh change -0.8955368E-04 Eh gradient norm : 0.0028461 Eh/α predicted -0.6795474E-04 ( -24.12%) displ. norm : 0.3530383 α lambda -0.1090448E-03 maximum displ.: 0.1779507 α in ANC's #4, #7, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -106.1705336 -0.106171E+03 0.490E-02 0.44 0.0 T 2 -106.1705142 0.193146E-04 0.654E-02 0.43 1.0 T 3 -106.1705405 -0.262197E-04 0.275E-02 0.43 1.0 T 4 -106.1705367 0.377428E-05 0.244E-02 0.43 1.0 T 5 -106.1705414 -0.468193E-05 0.713E-03 0.43 1.5 T 6 -106.1705418 -0.445069E-06 0.843E-04 0.43 12.6 T 7 -106.1705418 0.626726E-08 0.104E-03 0.43 10.2 T 8 -106.1705418 -0.140245E-07 0.304E-04 0.43 35.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7216030 Eh change -0.7665021E-04 Eh gradient norm : 0.0040080 Eh/α predicted -0.6132018E-04 ( -20.00%) displ. norm : 0.3255096 α lambda -0.8906628E-04 maximum displ.: 0.1664279 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -106.1692890 -0.106169E+03 0.461E-02 0.43 0.0 T 2 -106.1692763 0.127783E-04 0.587E-02 0.43 1.0 T 3 -106.1692937 -0.174119E-04 0.250E-02 0.43 1.0 T 4 -106.1692927 0.979487E-06 0.212E-02 0.43 1.0 T 5 -106.1692947 -0.195827E-05 0.570E-03 0.43 1.9 T 6 -106.1692949 -0.280180E-06 0.786E-04 0.43 13.6 T 7 -106.1692949 0.124520E-08 0.941E-04 0.43 11.3 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7216692 Eh change -0.6612768E-04 Eh gradient norm : 0.0031255 Eh/α predicted -0.4925343E-04 ( -25.52%) displ. norm : 0.3475248 α lambda -0.1257858E-03 maximum displ.: 0.1759265 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -106.1714320 -0.106171E+03 0.475E-02 0.43 0.0 T 2 -106.1714191 0.128703E-04 0.615E-02 0.44 1.0 T 3 -106.1714366 -0.175495E-04 0.265E-02 0.43 1.0 T 4 -106.1714354 0.123790E-05 0.265E-02 0.43 1.0 T 5 -106.1714379 -0.247915E-05 0.380E-03 0.43 2.8 T 6 -106.1714381 -0.175554E-06 0.140E-03 0.43 7.6 T 7 -106.1714381 -0.108716E-07 0.843E-04 0.43 12.6 T 8 -106.1714381 -0.426454E-08 0.391E-04 0.43 27.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.046 sec * total energy : -104.7217312 Eh change -0.6204264E-04 Eh gradient norm : 0.0044355 Eh/α predicted -0.7048903E-04 ( 13.61%) displ. norm : 0.3711125 α lambda -0.1280228E-03 maximum displ.: 0.1998195 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -106.1688854 -0.106169E+03 0.465E-02 0.43 0.0 T 2 -106.1688838 0.163005E-05 0.315E-02 0.43 1.0 T 3 -106.1688663 0.174430E-04 0.477E-02 0.44 1.0 T 4 -106.1688861 -0.198183E-04 0.179E-02 0.43 1.0 T 5 -106.1688881 -0.198993E-05 0.248E-03 0.43 4.3 T 6 -106.1688882 -0.605873E-07 0.126E-03 0.43 8.5 T 7 -106.1688882 -0.945967E-08 0.657E-04 0.43 16.2 T 8 -106.1688882 -0.151232E-08 0.367E-04 0.43 29.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.046 sec * total energy : -104.7218214 Eh change -0.9019980E-04 Eh gradient norm : 0.0041312 Eh/α predicted -0.7282754E-04 ( -19.26%) displ. norm : 0.2970574 α lambda -0.1218047E-03 maximum displ.: 0.1612218 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -106.1686145 -0.106169E+03 0.396E-02 0.43 0.0 T 2 -106.1685902 0.243123E-04 0.519E-02 0.42 1.0 T 3 -106.1686220 -0.317870E-04 0.256E-02 0.43 1.0 T 4 -106.1685958 0.261814E-04 0.218E-02 0.43 1.0 T 5 -106.1686231 -0.273094E-04 0.502E-03 0.43 2.1 T 6 -106.1686232 -0.130018E-06 0.168E-03 0.43 6.4 T 7 -106.1686233 -0.187807E-07 0.645E-04 0.43 16.5 T 8 -106.1686233 -0.480534E-08 0.339E-04 0.43 31.4 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7219141 Eh change -0.9268098E-04 Eh gradient norm : 0.0047112 Eh/α predicted -0.6627863E-04 ( -28.49%) displ. norm : 0.5027041 α lambda -0.1819561E-03 maximum displ.: 0.2692398 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -106.1670385 -0.106167E+03 0.655E-02 0.42 0.0 T 2 -106.1669997 0.387358E-04 0.798E-02 0.42 1.0 T 3 -106.1670507 -0.509852E-04 0.420E-02 0.43 1.0 T 4 -106.1670366 0.141117E-04 0.341E-02 0.42 1.0 T 5 -106.1670546 -0.180521E-04 0.906E-03 0.42 1.2 T 6 -106.1670554 -0.724384E-06 0.189E-03 0.42 5.6 T 7 -106.1670554 -0.127145E-07 0.122E-03 0.42 8.7 T 8 -106.1670554 -0.151244E-07 0.459E-04 0.42 23.2 T 9 -106.1670554 0.385938E-09 0.477E-04 0.42 22.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7220553 Eh change -0.1411681E-03 Eh gradient norm : 0.0053139 Eh/α predicted -0.1139704E-03 ( -19.27%) displ. norm : 0.4586021 α lambda -0.2288784E-03 maximum displ.: 0.2285121 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -106.1691952 -0.106169E+03 0.704E-02 0.41 0.0 T 2 -106.1690874 0.107806E-03 0.130E-01 0.41 1.0 T 3 -106.1692351 -0.147765E-03 0.306E-02 0.42 1.0 T 4 -106.1692184 0.167830E-04 0.349E-02 0.42 1.0 T 5 -106.1692355 -0.171196E-04 0.137E-02 0.41 1.0 T 6 -106.1692371 -0.163130E-05 0.250E-03 0.41 4.3 T 7 -106.1692371 -0.132421E-07 0.183E-03 0.42 5.8 T 8 -106.1692372 -0.368745E-07 0.659E-04 0.41 16.2 T 9 -106.1692372 0.208544E-08 0.721E-04 0.41 14.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7221816 Eh change -0.1263153E-03 Eh gradient norm : 0.0051182 Eh/α predicted -0.1385112E-03 ( 9.66%) displ. norm : 0.5525189 α lambda -0.1819495E-03 maximum displ.: 0.2908304 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -106.1649690 -0.106165E+03 0.665E-02 0.41 0.0 T 2 -106.1649691 -0.960638E-07 0.502E-02 0.42 1.0 T 3 -106.1649647 0.436414E-05 0.554E-02 0.42 1.0 T 4 -106.1649728 -0.810386E-05 0.113E-02 0.41 1.0 T 5 -106.1649750 -0.221201E-05 0.704E-03 0.41 1.5 T 6 -106.1649753 -0.238756E-06 0.128E-03 0.41 8.4 T 7 -106.1649753 -0.826347E-08 0.117E-03 0.41 9.1 T 8 -106.1649753 -0.733164E-08 0.689E-04 0.41 15.5 T 9 -106.1649753 -0.224982E-08 0.266E-04 0.41 40.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7223036 Eh change -0.1220269E-03 Eh gradient norm : 0.0066197 Eh/α predicted -0.1187488E-03 ( -2.69%) displ. norm : 0.2669689 α lambda -0.1754303E-03 maximum displ.: 0.1278866 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -106.1678910 -0.106168E+03 0.338E-02 0.42 0.0 T 2 -106.1678729 0.180654E-04 0.454E-02 0.42 1.0 T 3 -106.1678984 -0.254611E-04 0.208E-02 0.42 1.0 T 4 -106.1678940 0.440565E-05 0.184E-02 0.41 1.0 T 5 -106.1678993 -0.532407E-05 0.425E-03 0.42 2.5 T 6 -106.1678995 -0.171944E-06 0.181E-03 0.42 5.9 T 7 -106.1678995 -0.183875E-07 0.728E-04 0.42 14.6 T 8 -106.1678995 -0.224132E-08 0.501E-04 0.42 21.3 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7224244 Eh change -0.1207675E-03 Eh gradient norm : 0.0056157 Eh/α predicted -0.9397102E-04 ( -22.19%) displ. norm : 0.5067454 α lambda -0.1861523E-03 maximum displ.: 0.2625672 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -106.1677135 -0.106168E+03 0.595E-02 0.42 0.0 T 2 -106.1677031 0.104254E-04 0.516E-02 0.42 1.0 T 3 -106.1677028 0.218985E-06 0.539E-02 0.42 1.0 T 4 -106.1677109 -0.806369E-05 0.199E-02 0.42 1.0 T 5 -106.1677193 -0.840090E-05 0.408E-03 0.42 2.6 T 6 -106.1677195 -0.183339E-06 0.143E-03 0.42 7.4 T 7 -106.1677195 -0.822121E-08 0.979E-04 0.42 10.9 T 8 -106.1677195 -0.994845E-08 0.496E-04 0.42 21.5 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7225529 Eh change -0.1285746E-03 Eh gradient norm : 0.0060694 Eh/α predicted -0.1169797E-03 ( -9.02%) displ. norm : 0.3474109 α lambda -0.1576091E-03 maximum displ.: 0.1752685 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -106.1717449 -0.106172E+03 0.393E-02 0.42 0.0 T 2 -106.1717322 0.126960E-04 0.451E-02 0.42 1.0 T 3 -106.1717479 -0.156810E-04 0.270E-02 0.42 1.0 T 4 -106.1717424 0.552454E-05 0.181E-02 0.42 1.0 T 5 -106.1717503 -0.795986E-05 0.291E-03 0.42 3.7 T 6 -106.1717505 -0.136141E-06 0.137E-03 0.42 7.8 T 7 -106.1717505 -0.739058E-08 0.748E-04 0.42 14.3 T 8 -106.1717505 -0.432081E-08 0.517E-04 0.42 20.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7226524 Eh change -0.9947337E-04 Eh gradient norm : 0.0033390 Eh/α predicted -0.8831756E-04 ( -11.21%) displ. norm : 0.6258864 α lambda -0.1353106E-03 maximum displ.: 0.3353996 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -106.1675390 -0.106168E+03 0.716E-02 0.42 0.0 T 2 -106.1675364 0.261876E-05 0.540E-02 0.42 1.0 T 3 -106.1675229 0.135100E-04 0.687E-02 0.42 1.0 T 4 -106.1675420 -0.191649E-04 0.131E-02 0.42 1.0 T 5 -106.1675446 -0.256474E-05 0.542E-03 0.42 2.0 T 6 -106.1675448 -0.169667E-06 0.132E-03 0.42 8.1 T 7 -106.1675448 -0.911557E-08 0.120E-03 0.42 8.9 T 8 -106.1675448 -0.582753E-08 0.629E-04 0.42 16.9 T 9 -106.1675448 -0.384685E-08 0.320E-04 0.42 33.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7227278 Eh change -0.7533920E-04 Eh gradient norm : 0.0048915 Eh/α predicted -0.9416248E-04 ( 24.98%) displ. norm : 0.2002894 α lambda -0.8887191E-04 maximum displ.: 0.1055392 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -106.1695113 -0.106170E+03 0.281E-02 0.42 0.0 T 2 -106.1695062 0.510310E-05 0.373E-02 0.42 1.0 T 3 -106.1695128 -0.654367E-05 0.160E-02 0.42 1.0 T 4 -106.1695120 0.827262E-06 0.752E-03 0.42 1.4 T 5 -106.1695132 -0.128931E-05 0.140E-03 0.42 7.6 T 6 -106.1695133 -0.508250E-07 0.610E-04 0.42 17.5 T 7 -106.1695133 0.112161E-07 0.816E-04 0.42 13.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7227861 Eh change -0.5838286E-04 Eh gradient norm : 0.0044431 Eh/α predicted -0.4621983E-04 ( -20.83%) displ. norm : 0.3563025 α lambda -0.7325452E-04 maximum displ.: 0.1963578 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -106.1699071 -0.106170E+03 0.404E-02 0.42 0.0 T 2 -106.1699028 0.428920E-05 0.421E-02 0.43 1.0 T 3 -106.1699072 -0.439156E-05 0.279E-02 0.43 1.0 T 4 -106.1699085 -0.127882E-05 0.848E-03 0.43 1.3 T 5 -106.1699093 -0.791498E-06 0.176E-03 0.43 6.1 T 6 -106.1699094 -0.802810E-07 0.743E-04 0.43 14.3 T 7 -106.1699094 -0.322034E-08 0.795E-04 0.43 13.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7228410 Eh change -0.5487704E-04 Eh gradient norm : 0.0030961 Eh/α predicted -0.4127827E-04 ( -24.78%) displ. norm : 0.4660210 α lambda -0.8210569E-04 maximum displ.: 0.2607227 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -106.1703232 -0.106170E+03 0.522E-02 0.43 0.0 T 2 -106.1703186 0.457390E-05 0.496E-02 0.44 1.0 T 3 -106.1703217 -0.308361E-05 0.395E-02 0.43 1.0 T 4 -106.1703251 -0.336309E-05 0.965E-03 0.43 1.1 T 5 -106.1703261 -0.102860E-05 0.318E-03 0.43 3.4 T 6 -106.1703262 -0.108221E-06 0.884E-04 0.43 12.1 T 7 -106.1703262 -0.139238E-09 0.991E-04 0.43 10.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.046 sec * total energy : -104.7229051 Eh change -0.6406584E-04 Eh gradient norm : 0.0025806 Eh/α predicted -0.4996954E-04 ( -22.00%) displ. norm : 0.4278033 α lambda -0.8401846E-04 maximum displ.: 0.2438042 α in ANC's #4, #10, #3, ... * RMSD in coord.: 0.7658836 α energy gain -0.2015034E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9466326656159742E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010090 0.010142 0.010212 0.010242 0.010464 0.010658 0.010723 0.010823 0.011056 0.011206 0.011411 Highest eigenvalues 1.491869 1.525621 1.526772 1.922795 1.924842 2.122008 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -106.1718526 -0.106172E+03 0.460E-02 0.44 0.0 T 2 -106.1718508 0.185124E-05 0.406E-02 0.44 1.0 T 3 -106.1718512 -0.410124E-06 0.362E-02 0.44 1.0 T 4 -106.1718540 -0.280048E-05 0.709E-03 0.44 1.5 T 5 -106.1718546 -0.578246E-06 0.387E-03 0.44 2.8 T 6 -106.1718546 -0.768931E-07 0.749E-04 0.44 14.2 T 7 -106.1718546 -0.172264E-08 0.826E-04 0.44 12.9 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.046 sec * total energy : -104.7229680 Eh change -0.6294862E-04 Eh gradient norm : 0.0031658 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0380222 α lambda -0.9956042E-05 maximum displ.: 0.0155925 α in ANC's #1, #14, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -106.1717490 -0.106172E+03 0.100E-02 0.44 0.0 T 2 -106.1717470 0.200738E-05 0.193E-02 0.44 1.0 T 3 -106.1717497 -0.269297E-05 0.389E-03 0.44 2.7 T 4 -106.1717496 0.708822E-07 0.437E-03 0.44 2.4 T 5 -106.1717497 -0.862771E-07 0.100E-03 0.44 10.6 T 6 -106.1717497 -0.105978E-07 0.418E-04 0.44 25.5 T 7 -106.1717497 -0.124882E-08 0.206E-04 0.44 51.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.046 sec * total energy : -104.7229948 Eh change -0.2679894E-04 Eh gradient norm : 0.0014764 Eh/α predicted -0.1660372E-04 ( -38.04%) displ. norm : 0.1596642 α lambda -0.5374512E-04 maximum displ.: 0.0691032 α in ANC's #1, #10, #14, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -106.1714332 -0.106171E+03 0.367E-02 0.44 0.0 T 2 -106.1714047 0.285004E-04 0.718E-02 0.43 1.0 T 3 -106.1714422 -0.375157E-04 0.137E-02 0.43 1.0 T 4 -106.1714416 0.568733E-06 0.152E-02 0.43 1.0 T 5 -106.1714424 -0.797510E-06 0.305E-03 0.43 3.5 T 6 -106.1714425 -0.939013E-07 0.141E-03 0.43 7.6 T 7 -106.1714425 -0.163800E-07 0.619E-04 0.43 17.2 T 8 -106.1714425 -0.223982E-08 0.321E-04 0.43 33.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7230313 Eh change -0.3642981E-04 Eh gradient norm : 0.0031944 Eh/α predicted -0.2717717E-04 ( -25.40%) displ. norm : 0.0402974 α lambda -0.1848016E-04 maximum displ.: 0.0209564 α in ANC's #1, #10, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -106.1715628 -0.106172E+03 0.613E-03 0.43 0.0 T 2 -106.1715627 0.977140E-07 0.722E-03 0.43 1.5 T 3 -106.1715629 -0.159595E-06 0.314E-03 0.43 3.4 T 4 -106.1715629 -0.480826E-08 0.939E-04 0.43 11.3 T 5 -106.1715629 -0.107369E-07 0.484E-04 0.43 22.0 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.046 sec * total energy : -104.7230469 Eh change -0.1559561E-04 Eh gradient norm : 0.0023752 Eh/α predicted -0.9255659E-05 ( -40.65%) displ. norm : 0.1573287 α lambda -0.5916605E-04 maximum displ.: 0.0792295 α in ANC's #1, #10, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -106.1718340 -0.106172E+03 0.221E-02 0.44 0.0 T 2 -106.1718323 0.170436E-05 0.291E-02 0.44 1.0 T 3 -106.1718352 -0.288658E-05 0.103E-02 0.44 1.0 T 4 -106.1718350 0.197232E-06 0.461E-03 0.44 2.3 T 5 -106.1718353 -0.280418E-06 0.183E-03 0.44 5.8 T 6 -106.1718353 -0.453789E-07 0.808E-04 0.44 13.2 T 7 -106.1718353 -0.185140E-08 0.461E-04 0.44 23.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7230860 Eh change -0.3915999E-04 Eh gradient norm : 0.0015681 Eh/α predicted -0.3031665E-04 ( -22.58%) displ. norm : 0.2501003 α lambda -0.3391476E-04 maximum displ.: 0.1266341 α in ANC's #1, #10, #7, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -106.1714694 -0.106171E+03 0.350E-02 0.44 0.0 T 2 -106.1714648 0.457573E-05 0.470E-02 0.44 1.0 T 3 -106.1714713 -0.653704E-05 0.162E-02 0.44 1.0 T 4 -106.1714711 0.275362E-06 0.927E-03 0.44 1.2 T 5 -106.1714716 -0.508464E-06 0.286E-03 0.44 3.7 T 6 -106.1714716 -0.564627E-07 0.876E-04 0.44 12.2 T 7 -106.1714716 -0.199836E-08 0.623E-04 0.44 17.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7231180 Eh change -0.3197102E-04 Eh gradient norm : 0.0030220 Eh/α predicted -0.1742901E-04 ( -45.48%) displ. norm : 0.1923509 α lambda -0.4123827E-04 maximum displ.: 0.0979352 α in ANC's #1, #10, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -106.1711518 -0.106171E+03 0.283E-02 0.45 0.0 T 2 -106.1711492 0.256710E-05 0.356E-02 0.44 1.0 T 3 -106.1711533 -0.404172E-05 0.137E-02 0.44 1.0 T 4 -106.1711531 0.157162E-06 0.556E-03 0.45 1.9 T 5 -106.1711535 -0.357252E-06 0.225E-03 0.45 4.7 T 6 -106.1711535 -0.580557E-07 0.689E-04 0.44 15.5 T 7 -106.1711535 -0.299522E-09 0.543E-04 0.44 19.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7231493 Eh change -0.3136174E-04 Eh gradient norm : 0.0024778 Eh/α predicted -0.2138453E-04 ( -31.81%) displ. norm : 0.2425991 α lambda -0.5167767E-04 maximum displ.: 0.1276245 α in ANC's #1, #10, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -106.1713618 -0.106171E+03 0.339E-02 0.45 0.0 T 2 -106.1713581 0.376714E-05 0.408E-02 0.45 1.0 T 3 -106.1713629 -0.489486E-05 0.191E-02 0.44 1.0 T 4 -106.1713628 0.178589E-06 0.146E-02 0.45 1.0 T 5 -106.1713635 -0.744056E-06 0.247E-03 0.45 4.3 T 6 -106.1713636 -0.538385E-07 0.518E-04 0.45 20.6 T 7 -106.1713636 0.513197E-09 0.560E-04 0.45 19.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7231892 Eh change -0.3980809E-04 Eh gradient norm : 0.0012791 Eh/α predicted -0.2736177E-04 ( -31.27%) displ. norm : 0.3545399 α lambda -0.4189085E-04 maximum displ.: 0.1944191 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -106.1718567 -0.106172E+03 0.464E-02 0.45 0.0 T 2 -106.1718481 0.856140E-05 0.521E-02 0.45 1.0 T 3 -106.1718574 -0.925796E-05 0.314E-02 0.44 1.0 T 4 -106.1718574 -0.201433E-07 0.169E-02 0.45 1.0 T 5 -106.1718597 -0.233860E-05 0.224E-03 0.45 4.8 T 6 -106.1718598 -0.398987E-07 0.870E-04 0.45 12.3 T 7 -106.1718598 -0.461128E-09 0.618E-04 0.45 17.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7232317 Eh change -0.4259071E-04 Eh gradient norm : 0.0022027 Eh/α predicted -0.2211679E-04 ( -48.07%) displ. norm : 0.1456999 α lambda -0.2725634E-04 maximum displ.: 0.0851901 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -106.1722829 -0.106172E+03 0.174E-02 0.45 0.0 T 2 -106.1722820 0.930288E-06 0.173E-02 0.45 1.0 T 3 -106.1722827 -0.714127E-06 0.135E-02 0.45 1.0 T 4 -106.1722829 -0.236037E-06 0.412E-03 0.45 2.6 T 5 -106.1722833 -0.342531E-06 0.732E-04 0.45 14.6 T 6 -106.1722833 -0.776642E-08 0.349E-04 0.45 30.5 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.046 sec * total energy : -104.7232563 Eh change -0.2456416E-04 Eh gradient norm : 0.0018629 Eh/α predicted -0.1391815E-04 ( -43.34%) displ. norm : 0.3277762 α lambda -0.4911086E-04 maximum displ.: 0.1938323 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -106.1730516 -0.106173E+03 0.386E-02 0.44 0.0 T 2 -106.1730474 0.417039E-05 0.411E-02 0.45 1.0 T 3 -106.1730529 -0.544074E-05 0.249E-02 0.45 1.0 T 4 -106.1730529 -0.704228E-07 0.174E-02 0.44 1.0 T 5 -106.1730544 -0.146583E-05 0.248E-03 0.44 4.3 T 6 -106.1730546 -0.171003E-06 0.827E-04 0.45 12.9 T 7 -106.1730546 0.241059E-09 0.771E-04 0.45 13.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7233107 Eh change -0.5434461E-04 Eh gradient norm : 0.0013361 Eh/α predicted -0.2573218E-04 ( -52.65%) displ. norm : 0.3031977 α lambda -0.3130305E-04 maximum displ.: 0.1872364 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -106.1719286 -0.106172E+03 0.345E-02 0.44 0.0 T 2 -106.1719267 0.192601E-05 0.315E-02 0.45 1.0 T 3 -106.1719286 -0.188425E-05 0.239E-02 0.45 1.0 T 4 -106.1719300 -0.140046E-05 0.453E-03 0.44 2.4 T 5 -106.1719305 -0.494244E-06 0.382E-03 0.44 2.8 T 6 -106.1719306 -0.703458E-07 0.575E-04 0.44 18.5 T 7 -106.1719306 -0.835570E-09 0.301E-04 0.44 35.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7233490 Eh change -0.3836006E-04 Eh gradient norm : 0.0014453 Eh/α predicted -0.1629231E-04 ( -57.53%) displ. norm : 0.2464766 α lambda -0.3053772E-04 maximum displ.: 0.1597789 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -106.1725019 -0.106173E+03 0.285E-02 0.44 0.0 T 2 -106.1724965 0.539889E-05 0.353E-02 0.44 1.0 T 3 -106.1725043 -0.773822E-05 0.163E-02 0.44 1.0 T 4 -106.1725036 0.627690E-06 0.132E-02 0.44 1.0 T 5 -106.1725048 -0.111987E-05 0.442E-03 0.44 2.4 T 6 -106.1725049 -0.156071E-06 0.487E-04 0.44 21.9 T 7 -106.1725049 0.410412E-08 0.455E-04 0.44 23.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7233890 Eh change -0.3998354E-04 Eh gradient norm : 0.0015870 Eh/α predicted -0.1568267E-04 ( -60.78%) displ. norm : 0.3030537 α lambda -0.4174879E-04 maximum displ.: 0.2018980 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -106.1723732 -0.106172E+03 0.359E-02 0.44 0.0 T 2 -106.1723589 0.142745E-04 0.478E-02 0.44 1.0 T 3 -106.1723783 -0.194151E-04 0.211E-02 0.44 1.0 T 4 -106.1723735 0.485259E-05 0.183E-02 0.44 1.0 T 5 -106.1723790 -0.549971E-05 0.560E-03 0.44 1.9 T 6 -106.1723792 -0.249846E-06 0.785E-04 0.44 13.6 T 7 -106.1723792 0.734154E-08 0.775E-04 0.44 13.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7234420 Eh change -0.5301162E-04 Eh gradient norm : 0.0016628 Eh/α predicted -0.2173051E-04 ( -59.01%) displ. norm : 0.3178666 α lambda -0.4660915E-04 maximum displ.: 0.2166991 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -106.1718773 -0.106172E+03 0.350E-02 0.44 0.0 T 2 -106.1718607 0.165672E-04 0.457E-02 0.43 1.0 T 3 -106.1718827 -0.220556E-04 0.220E-02 0.44 1.0 T 4 -106.1718751 0.766330E-05 0.183E-02 0.44 1.0 T 5 -106.1718836 -0.852728E-05 0.542E-03 0.44 2.0 T 6 -106.1718838 -0.212865E-06 0.101E-03 0.44 10.5 T 7 -106.1718838 -0.589618E-08 0.735E-04 0.44 14.5 T 8 -106.1718838 -0.941272E-08 0.271E-04 0.44 39.4 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7234973 Eh change -0.5524560E-04 Eh gradient norm : 0.0016635 Eh/α predicted -0.2435392E-04 ( -55.92%) displ. norm : 0.3073266 α lambda -0.4762654E-04 maximum displ.: 0.2123305 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -106.1727010 -0.106173E+03 0.326E-02 0.44 0.0 T 2 -106.1726934 0.756536E-05 0.338E-02 0.44 1.0 T 3 -106.1727016 -0.820341E-05 0.244E-02 0.44 1.0 T 4 -106.1727020 -0.369188E-06 0.168E-02 0.44 1.0 T 5 -106.1727044 -0.242708E-05 0.415E-03 0.44 2.6 T 6 -106.1727045 -0.123364E-06 0.905E-04 0.44 11.8 T 7 -106.1727045 -0.470844E-08 0.652E-04 0.44 16.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7235562 Eh change -0.5899110E-04 Eh gradient norm : 0.0015307 Eh/α predicted -0.2481342E-04 ( -57.94%) displ. norm : 0.3625308 α lambda -0.5389850E-04 maximum displ.: 0.2504475 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -106.1726658 -0.106173E+03 0.414E-02 0.45 0.0 T 2 -106.1726630 0.282731E-05 0.421E-02 0.44 1.0 T 3 -106.1726668 -0.379136E-05 0.240E-02 0.45 1.0 T 4 -106.1726674 -0.671146E-06 0.107E-02 0.44 1.0 T 5 -106.1726679 -0.450320E-06 0.275E-03 0.45 3.9 T 6 -106.1726679 -0.383617E-07 0.980E-04 0.45 10.9 T 7 -106.1726679 -0.508240E-08 0.579E-04 0.45 18.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7236296 Eh change -0.7337627E-04 Eh gradient norm : 0.0017342 Eh/α predicted -0.2852754E-04 ( -61.12%) displ. norm : 0.4805367 α lambda -0.7713134E-04 maximum displ.: 0.3298396 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -106.1721746 -0.106172E+03 0.570E-02 0.46 0.0 T 2 -106.1721660 0.862594E-05 0.710E-02 0.46 1.0 T 3 -106.1721780 -0.120002E-04 0.290E-02 0.46 1.0 T 4 -106.1721775 0.559920E-06 0.197E-02 0.46 1.0 T 5 -106.1721791 -0.168235E-05 0.321E-03 0.46 3.3 T 6 -106.1721792 -0.889560E-07 0.101E-03 0.46 10.6 T 7 -106.1721792 0.230183E-08 0.108E-03 0.46 9.9 T 8 -106.1721792 -0.702909E-08 0.369E-04 0.46 28.9 T 9 -106.1721792 -0.110983E-08 0.175E-04 0.46 60.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -104.7237358 Eh change -0.1061449E-03 Eh gradient norm : 0.0019393 Eh/α predicted -0.4252500E-04 ( -59.94%) displ. norm : 0.6693368 α lambda -0.1089966E-03 maximum displ.: 0.4586776 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -106.1712257 -0.106171E+03 0.795E-02 0.47 0.0 T 2 -106.1712050 0.206879E-04 0.103E-01 0.47 1.0 T 3 -106.1712327 -0.277237E-04 0.409E-02 0.47 1.0 T 4 -106.1712314 0.129823E-05 0.327E-02 0.47 1.0 T 5 -106.1712350 -0.362320E-05 0.454E-03 0.47 2.3 T 6 -106.1712352 -0.197280E-06 0.139E-03 0.47 7.7 T 7 -106.1712352 0.709680E-08 0.156E-03 0.47 6.8 T 8 -106.1712352 -0.129153E-07 0.561E-04 0.47 19.0 T 9 -106.1712352 -0.317590E-08 0.295E-04 0.47 36.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.046 sec * total energy : -104.7238697 Eh change -0.1339734E-03 Eh gradient norm : 0.0026103 Eh/α predicted -0.6535360E-04 ( -51.22%) displ. norm : 0.4498366 α lambda -0.9875271E-04 maximum displ.: 0.3105137 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -106.1716454 -0.106172E+03 0.486E-02 0.48 0.0 T 2 -106.1716391 0.634094E-05 0.579E-02 0.48 1.0 T 3 -106.1716471 -0.808829E-05 0.279E-02 0.48 1.0 T 4 -106.1716474 -0.237053E-06 0.188E-02 0.48 1.0 T 5 -106.1716485 -0.108835E-05 0.256E-03 0.48 4.2 T 6 -106.1716485 -0.587001E-07 0.908E-04 0.48 11.7 T 7 -106.1716485 0.264430E-08 0.985E-04 0.48 10.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7239504 Eh change -0.8067723E-04 Eh gradient norm : 0.0021256 Eh/α predicted -0.5937055E-04 ( -26.41%) displ. norm : 0.4957566 α lambda -0.9781367E-04 maximum displ.: 0.3446287 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -106.1719358 -0.106172E+03 0.518E-02 0.49 0.0 T 2 -106.1719303 0.543748E-05 0.577E-02 0.50 1.0 T 3 -106.1719368 -0.643254E-05 0.320E-02 0.49 1.0 T 4 -106.1719376 -0.870616E-06 0.169E-02 0.50 1.0 T 5 -106.1719386 -0.972499E-06 0.227E-03 0.49 4.7 T 6 -106.1719386 -0.436402E-07 0.948E-04 0.49 11.2 T 7 -106.1719386 0.229544E-08 0.983E-04 0.49 10.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7240280 Eh change -0.7759466E-04 Eh gradient norm : 0.0019284 Eh/α predicted -0.6092836E-04 ( -21.48%) displ. norm : 0.6647373 α lambda -0.8183592E-04 maximum displ.: 0.4663003 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -106.1728573 -0.106173E+03 0.646E-02 0.50 0.0 T 2 -106.1728529 0.438964E-05 0.604E-02 0.51 1.0 T 3 -106.1728556 -0.271354E-05 0.479E-02 0.51 1.0 T 4 -106.1728598 -0.416183E-05 0.122E-02 0.51 1.0 T 5 -106.1728606 -0.870827E-06 0.243E-03 0.51 4.4 T 6 -106.1728607 -0.312777E-07 0.121E-03 0.51 8.8 T 7 -106.1728607 -0.179627E-08 0.109E-03 0.51 9.8 T 8 -106.1728607 -0.200977E-08 0.581E-04 0.51 18.3 T 9 -106.1728607 -0.407073E-08 0.174E-04 0.51 61.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.046 sec * total energy : -104.7241146 Eh change -0.8663378E-04 Eh gradient norm : 0.0019139 Eh/α predicted -0.4895558E-04 ( -43.49%) displ. norm : 0.4158225 α lambda -0.5069305E-04 maximum displ.: 0.2899455 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -106.1728153 -0.106173E+03 0.401E-02 0.51 0.0 T 2 -106.1728123 0.307397E-05 0.343E-02 0.51 1.0 T 3 -106.1728135 -0.118383E-05 0.292E-02 0.51 1.0 T 4 -106.1728174 -0.393207E-05 0.673E-03 0.51 1.6 T 5 -106.1728177 -0.269154E-06 0.301E-03 0.51 3.5 T 6 -106.1728177 -0.489442E-07 0.833E-04 0.51 12.8 T 7 -106.1728177 0.283302E-08 0.555E-04 0.51 19.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7241728 Eh change -0.5813494E-04 Eh gradient norm : 0.0020136 Eh/α predicted -0.2729830E-04 ( -53.04%) displ. norm : 0.2644424 α lambda -0.6557081E-04 maximum displ.: 0.1759772 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -106.1753710 -0.106175E+03 0.340E-02 0.50 0.0 T 2 -106.1753626 0.844239E-05 0.522E-02 0.50 1.0 T 3 -106.1753747 -0.121292E-04 0.144E-02 0.50 1.0 T 4 -106.1753744 0.313301E-06 0.131E-02 0.50 1.0 T 5 -106.1753749 -0.505847E-06 0.444E-03 0.50 2.4 T 6 -106.1753750 -0.115623E-06 0.728E-04 0.50 14.6 T 7 -106.1753750 0.117993E-09 0.528E-04 0.50 20.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7242153 Eh change -0.4247583E-04 Eh gradient norm : 0.0023404 Eh/α predicted -0.3508049E-04 ( -17.41%) displ. norm : 0.3964006 α lambda -0.6270393E-04 maximum displ.: 0.2733602 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -106.1724811 -0.106172E+03 0.449E-02 0.49 0.0 T 2 -106.1724633 0.178139E-04 0.602E-02 0.49 1.0 T 3 -106.1724881 -0.248008E-04 0.243E-02 0.50 1.0 T 4 -106.1724859 0.217985E-05 0.202E-02 0.50 1.0 T 5 -106.1724891 -0.318939E-05 0.589E-03 0.50 1.8 T 6 -106.1724894 -0.232427E-06 0.108E-03 0.50 9.9 T 7 -106.1724894 -0.200001E-08 0.956E-04 0.50 11.1 T 8 -106.1724894 -0.291143E-07 0.382E-04 0.50 27.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -104.7242485 Eh change -0.3323349E-04 Eh gradient norm : 0.0024166 Eh/α predicted -0.3628000E-04 ( 9.17%) displ. norm : 0.1058924 α lambda -0.3313822E-04 maximum displ.: 0.0400652 α in ANC's #5, #2, #8, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -106.1735918 -0.106174E+03 0.209E-02 0.49 0.0 T 2 -106.1735860 0.579928E-05 0.399E-02 0.49 1.0 T 3 -106.1735940 -0.802386E-05 0.725E-03 0.49 1.5 T 4 -106.1735937 0.271847E-06 0.808E-03 0.49 1.3 T 5 -106.1735940 -0.296290E-06 0.285E-03 0.49 3.7 T 6 -106.1735941 -0.667828E-07 0.398E-04 0.49 26.8 T 7 -106.1735941 0.287289E-08 0.437E-04 0.49 24.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7242670 Eh change -0.1847223E-04 Eh gradient norm : 0.0021092 Eh/α predicted -0.1675628E-04 ( -9.29%) displ. norm : 0.0708607 α lambda -0.2249439E-04 maximum displ.: 0.0268399 α in ANC's #8, #5, #2, ... * RMSD in coord.: 0.7336712 α energy gain -0.1361882E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9773606918163692E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010113 0.010184 0.010190 0.010284 0.010561 0.010769 0.010825 0.010945 0.011098 0.011240 0.011453 Highest eigenvalues 1.479465 1.521696 1.528515 1.920276 1.930491 2.103378 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -106.1741712 -0.106174E+03 0.101E-02 0.49 0.0 T 2 -106.1741702 0.101777E-05 0.178E-02 0.49 1.0 T 3 -106.1741716 -0.137545E-05 0.421E-03 0.49 2.5 T 4 -106.1741714 0.172048E-06 0.373E-03 0.49 2.9 T 5 -106.1741716 -0.174978E-06 0.128E-03 0.49 8.3 T 6 -106.1741716 -0.137208E-07 0.206E-04 0.49 51.6 T 7 -106.1741716 -0.113687E-10 0.234E-04 0.49 45.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7242855 Eh change -0.1854233E-04 Eh gradient norm : 0.0012740 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0404927 α lambda -0.1352142E-04 maximum displ.: 0.0147271 α in ANC's #2, #12, #16, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -106.1736573 -0.106174E+03 0.100E-02 0.49 0.0 T 2 -106.1736564 0.875500E-06 0.154E-02 0.49 1.0 T 3 -106.1736577 -0.127894E-05 0.462E-03 0.49 2.3 T 4 -106.1736576 0.855476E-07 0.427E-03 0.49 2.5 T 5 -106.1736577 -0.106093E-06 0.145E-03 0.49 7.4 T 6 -106.1736577 -0.169569E-07 0.234E-04 0.49 45.6 T 7 -106.1736577 0.620233E-09 0.240E-04 0.49 44.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7242999 Eh change -0.1438093E-04 Eh gradient norm : 0.0007021 Eh/α predicted -0.6791966E-05 ( -52.77%) displ. norm : 0.1078589 α lambda -0.2216998E-04 maximum displ.: 0.0467067 α in ANC's #2, #7, #16, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -106.1731957 -0.106173E+03 0.226E-02 0.50 0.0 T 2 -106.1731889 0.682465E-05 0.401E-02 0.50 1.0 T 3 -106.1731981 -0.918881E-05 0.887E-03 0.50 1.2 T 4 -106.1731976 0.469813E-06 0.100E-02 0.50 1.1 T 5 -106.1731981 -0.525290E-06 0.261E-03 0.50 4.1 T 6 -106.1731982 -0.456972E-07 0.518E-04 0.50 20.6 T 7 -106.1731982 0.590987E-08 0.497E-04 0.50 21.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243214 Eh change -0.2151683E-04 Eh gradient norm : 0.0015005 Eh/α predicted -0.1114836E-04 ( -48.19%) displ. norm : 0.1391201 α lambda -0.2128332E-04 maximum displ.: 0.0656062 α in ANC's #2, #7, #12, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -106.1733321 -0.106173E+03 0.256E-02 0.51 0.0 T 2 -106.1733259 0.616932E-05 0.400E-02 0.51 1.0 T 3 -106.1733352 -0.929022E-05 0.113E-02 0.51 1.0 T 4 -106.1733345 0.708971E-06 0.104E-02 0.51 1.0 T 5 -106.1733353 -0.820558E-06 0.412E-03 0.51 2.6 T 6 -106.1733355 -0.131117E-06 0.647E-04 0.51 16.5 T 7 -106.1733355 0.194707E-08 0.761E-04 0.51 14.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243327 Eh change -0.1129921E-04 Eh gradient norm : 0.0019290 Eh/α predicted -0.1073332E-04 ( -5.01%) displ. norm : 0.0767281 α lambda -0.1695843E-04 maximum displ.: 0.0392160 α in ANC's #2, #7, #34, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -106.1739388 -0.106174E+03 0.111E-02 0.51 0.0 T 2 -106.1739381 0.603724E-06 0.111E-02 0.51 1.0 T 3 -106.1739389 -0.773880E-06 0.823E-03 0.51 1.3 T 4 -106.1739391 -0.130612E-06 0.420E-03 0.51 2.5 T 5 -106.1739393 -0.202797E-06 0.163E-03 0.51 6.5 T 6 -106.1739393 -0.393234E-07 0.331E-04 0.51 32.2 T 7 -106.1739393 0.145489E-08 0.308E-04 0.51 34.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243454 Eh change -0.1274246E-04 Eh gradient norm : 0.0010175 Eh/α predicted -0.8502006E-05 ( -33.28%) displ. norm : 0.0429692 α lambda -0.9251381E-05 maximum displ.: 0.0263897 α in ANC's #2, #7, #34, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -106.1743529 -0.106174E+03 0.915E-03 0.51 0.0 T 2 -106.1743508 0.209409E-05 0.173E-02 0.51 1.0 T 3 -106.1743537 -0.284520E-05 0.366E-03 0.51 2.9 T 4 -106.1743536 0.913218E-07 0.377E-03 0.51 2.8 T 5 -106.1743537 -0.100381E-06 0.161E-03 0.51 6.6 T 6 -106.1743537 -0.162665E-07 0.308E-04 0.51 34.7 T 7 -106.1743537 -0.496954E-09 0.243E-04 0.51 43.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243548 Eh change -0.9392478E-05 Eh gradient norm : 0.0008577 Eh/α predicted -0.4630401E-05 ( -50.70%) displ. norm : 0.0750605 α lambda -0.1029660E-04 maximum displ.: 0.0450914 α in ANC's #2, #7, #34, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -106.1743377 -0.106174E+03 0.156E-02 0.50 0.0 T 2 -106.1743301 0.753994E-05 0.322E-02 0.50 1.0 T 3 -106.1743402 -0.101009E-04 0.568E-03 0.50 1.9 T 4 -106.1743400 0.216832E-06 0.563E-03 0.50 1.9 T 5 -106.1743403 -0.266554E-06 0.311E-03 0.50 3.4 T 6 -106.1743403 -0.548669E-07 0.548E-04 0.50 19.5 T 7 -106.1743403 -0.541262E-08 0.343E-04 0.50 31.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243652 Eh change -0.1031769E-04 Eh gradient norm : 0.0008616 Eh/α predicted -0.5161931E-05 ( -49.97%) displ. norm : 0.1132354 α lambda -0.1026467E-04 maximum displ.: 0.0685685 α in ANC's #2, #7, #34, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -106.1738948 -0.106174E+03 0.186E-02 0.50 0.0 T 2 -106.1738871 0.770524E-05 0.350E-02 0.50 1.0 T 3 -106.1738975 -0.104214E-04 0.752E-03 0.50 1.4 T 4 -106.1738969 0.605555E-06 0.798E-03 0.50 1.3 T 5 -106.1738975 -0.614593E-06 0.354E-03 0.50 3.0 T 6 -106.1738976 -0.711792E-07 0.601E-04 0.50 17.7 T 7 -106.1738976 -0.721627E-08 0.344E-04 0.50 31.0 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243733 Eh change -0.8163241E-05 Eh gradient norm : 0.0009126 Eh/α predicted -0.5161913E-05 ( -36.77%) displ. norm : 0.0708294 α lambda -0.5237839E-05 maximum displ.: 0.0445645 α in ANC's #2, #7, #34, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -106.1738665 -0.106174E+03 0.873E-03 0.50 0.0 T 2 -106.1738665 0.549897E-07 0.753E-03 0.50 1.4 T 3 -106.1738665 -0.223525E-07 0.668E-03 0.50 1.6 T 4 -106.1738665 -0.728843E-07 0.163E-03 0.50 6.6 T 5 -106.1738666 -0.234964E-07 0.703E-04 0.50 15.2 T 6 -106.1738666 -0.363556E-08 0.139E-04 0.50 76.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243788 Eh change -0.5470308E-05 Eh gradient norm : 0.0005576 Eh/α predicted -0.2625718E-05 ( -52.00%) displ. norm : 0.0583410 α lambda -0.3615358E-05 maximum displ.: 0.0386517 α in ANC's #2, #7, #10, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -106.1740551 -0.106174E+03 0.645E-03 0.50 0.0 T 2 -106.1740546 0.537109E-06 0.584E-03 0.50 1.8 T 3 -106.1740548 -0.284933E-06 0.604E-03 0.50 1.8 T 4 -106.1740548 0.336030E-07 0.327E-03 0.50 3.3 T 5 -106.1740553 -0.502649E-06 0.381E-04 0.50 28.0 T 6 -106.1740553 -0.425263E-08 0.275E-04 0.50 38.8 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.046 sec * total energy : -104.7243825 Eh change -0.3744264E-05 Eh gradient norm : 0.0003553 Eh/α predicted -0.1811494E-05 ( -51.62%) displ. norm : 0.0462892 α lambda -0.2075135E-05 maximum displ.: 0.0319797 α in ANC's #2, #10, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 102 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0644428 Eh -40.4385 kcal/mol total RMSD : 1.4188279 a0 0.7508 Å total power (kW/mol): -1.6587696 (step) -11.8534 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.274 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 1.171 sec ( 8.205%) ANC generation ... 0 min, 0.038 sec ( 0.268%) coordinate transformation ... 0 min, 0.004 sec ( 0.031%) single point calculation ... 0 min, 12.946 sec ( 90.694%) optimization log ... 0 min, 0.041 sec ( 0.288%) hessian update ... 0 min, 0.005 sec ( 0.038%) rational function ... 0 min, 0.039 sec ( 0.273%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -3.92588867301053 -3.27667966618933 2.48381742369276 C -4.07272259430596 -3.97906114406851 1.21675545512755 C -3.26264860367013 -5.26985755537444 1.25635624087944 N -3.66318481759910 -5.99548926294626 2.46567678766967 C -4.78104335751466 -6.90882978786746 2.19473415839216 C -5.69662888607233 -6.82646052345051 3.41491129844946 N -5.91713510929545 -5.40970702709541 3.66278826410767 Mo -4.28499846166699 -4.41942823063119 4.03304045025505 N -2.51643220475226 -4.95750238474589 4.71060315071659 C -1.67798369242206 -5.73068802942948 3.79947011956403 C -2.53677390251541 -6.72691515089567 3.04114231785743 H -0.89769070089551 -6.29000329045725 4.32386038787421 H -1.16375986253837 -5.05851528883430 3.09344685981422 H -2.92131089009380 -7.46985017738419 3.74817470919102 H -1.95569672813219 -7.25000398292214 2.26782040718395 H -6.62082746023292 -7.37988038490220 3.23189552654384 H -5.21184266748002 -7.29842294817300 4.28287651369476 H -5.33539590417034 -6.56120439354729 1.31940942409064 H -4.43217686673604 -7.93005710507791 1.99908453586995 H -3.73058276207785 -3.37953278088126 0.37150579008617 H -5.13432219120437 -4.21352323157419 1.03834907637902 H -2.20211566729491 -5.01123168585762 1.31524038710745 H -3.41580835894552 -5.87363426855432 0.35279497483032 C -1.48673087506667 0.31588463598147 0.84380603251927 C -1.31308753951542 -0.56880179505260 1.81473325624424 C -0.34185029429528 -0.32919037748361 2.93299107575594 C -2.01536511439136 -1.90320021765961 1.81939524371627 C -3.49183753578018 -1.88715041539988 2.32432865218608 C -4.41012396221285 -1.10788814479488 1.36582422390453 C -3.53825552863980 -1.16224747088736 3.66780077904378 C -6.93927493084531 -5.65782951729235 6.74139592213182 C -8.06486436203915 -5.11669070206773 5.93927775901327 C -9.01639055635305 -4.15904661136597 6.56061695106570 C -8.26677685759977 -5.59780881296161 4.55654274616175 C -7.29351337246568 -4.97551819309731 3.47656068510387 C -7.82761620390146 -5.36676390695994 2.08232215307057 C -7.37581682350371 -3.45015231174986 3.57318217143054 C -2.61447012961312 -6.34160282408943 8.88940961012343 C -2.52063589359282 -6.46126158749137 7.57384041742641 C -3.53123799919053 -7.22013138344976 6.76960709528488 C -1.38184441163027 -5.86416088713735 6.79545218806382 C -1.75987549836059 -4.61906200783576 5.92900246018746 C -0.45495273384349 -3.88938760344770 5.53895704341132 C -2.53277280980095 -3.67239679659038 6.84755317888744 H -0.97305361960240 1.26300189598593 0.84142264458211 H -2.14087702402586 0.13586594999596 0.00804774577556 H -0.79728008746651 -0.51206634762181 3.90321868662218 H 0.03585979564890 0.68982216515276 2.90933165070513 H 0.50623794501753 -1.00758616372613 2.83100844660642 H -1.47006861256657 -2.58961998065095 2.47336274947743 H -1.99219314419374 -2.30362576064494 0.80451083250071 H -4.17832388261245 -0.04871316287527 1.42358502079805 H -5.44853434434914 -1.24864533893905 1.65952695172579 H -4.29933121254790 -1.41449160582238 0.32978297055201 H -4.56826495995658 -1.07863627061341 4.00709056390266 H -2.94574298761282 -1.70115610389856 4.40546666183935 H -3.13995821973295 -0.15858169489810 3.54693455959776 H -6.92436779781645 -6.75067627501274 6.71339566805363 H -7.00703486394895 -5.33843208422405 7.77826652865720 H -9.75573557505717 -4.68689446329835 7.17700731067464 H -9.56857008655456 -3.59631219512752 5.81071829271412 H -8.50240938196925 -3.46316090530761 7.22539262122815 H -8.14381307216222 -6.68481658096550 4.51517043533356 H -9.28095101859100 -5.36216074154048 4.23158386687424 H -7.87973902434950 -6.44182506816021 1.93354568460019 H -7.20013644219941 -4.93261861249582 1.30552118150739 H -8.83333834742091 -4.97407893781089 1.95632408295793 H -8.33617279872747 -3.10721586194762 3.19530370302925 H -7.29570093371510 -3.14279865858574 4.61047051200319 H -6.57871678649111 -2.99013746318701 2.98672868539703 H -3.42504431119327 -6.78191116467394 9.44573991352290 H -1.88304139031708 -5.80532008327590 9.47009643987679 H -3.95255222848026 -6.55514937591095 6.00299695140793 H -3.05551687334567 -8.06804152857180 6.27546556153329 H -4.33239805026779 -7.59268626045226 7.40209774929595 H -0.61080754112832 -5.53777034277282 7.49445050786338 H -0.94091447763052 -6.64758312612182 6.17594467277184 H 0.28845405594590 -4.56308767073374 5.12145290159542 H -0.01851324132951 -3.41715568227770 6.41489346578507 H -0.67821622562376 -3.11482531029639 4.80727903763607 H -3.51076215527052 -4.07655452980479 7.09828608710243 H -1.97510122272287 -3.54844423847717 7.77245039871384 H -2.63430760737245 -2.69634353830519 6.38090692505676 N -4.82983510612634 -3.26177151002058 5.20724746866449 N -5.31146599877946 -2.46212441165257 6.12464442955972 H -5.97251653260465 -5.31189647584875 6.33605067997587 H -4.67942058821991 -1.78535184931474 6.54717924441624 H -6.26586122729370 -2.12638640357602 6.00167760338467 Bond Distances (Angstroems) --------------------------- N1-C2=1.4561 N1-Mo8=1.9583 N1-C28=1.4645 C2-N1=1.4561 C2-C3=1.5244 C2-Mo8=2.8584 C2-H20=1.0913 C2-H21=1.1017 C3-C2=1.5244 C3-N4=1.4661 C3-H22=1.0932 C3-H23=1.0975 N4-C3=1.4661 N4-C5=1.4687 N4-Mo8=2.3081 N4-C11=1.4611 C5-N4=1.4687 C5-C6=1.5277 C5-H18=1.0929 C5-H19=1.0968 C6-C5=1.5277 C6-N7=1.4551 C6-Mo8=2.8581 C6-H16=1.0927 C6-H17=1.1005 N7-C6=1.4551 N7-Mo8=1.9446 N7-C35=1.4552 Mo8-N1=1.9583 Mo8-C2=2.8584 Mo8-N4=2.3081 Mo8-C6=2.8581 Mo8-N7=1.9446 Mo8-N9=1.9689 Mo8-N84=1.7366 N9-Mo8=1.9689 N9-C10=1.4598 N9-C42=1.4736 C10-N9=1.4598 C10-C11=1.5182 C10-H12=1.0939 C10-H13=1.1021 C11-N4=1.4611 C11-C10=1.5182 C11-H14=1.0953 C11-H15=1.0997 H12-C10=1.0939 H13-C10=1.1021 H14-C11=1.0953 H15-C11=1.0997 H16-C6=1.0927 H17-C6=1.1005 H18-C5=1.0929 H19-C5=1.0968 H20-C2=1.0913 H21-C2=1.1017 H22-C3=1.0932 H23-C3=1.0975 C24-C25=1.3250 C24-H45=1.0775 C24-H46=1.0765 C25-C24=1.3250 C25-C26=1.5004 C25-C27=1.5079 C26-C25=1.5004 C26-H47=1.0873 C26-H48=1.0870 C26-H49=1.0908 C27-C25=1.5079 C27-C28=1.5605 C27-H50=1.0937 C27-H51=1.0913 C28-N1=1.4645 C28-C27=1.5605 C28-C29=1.5392 C28-C30=1.5273 C29-C28=1.5392 C29-H52=1.0858 C29-H53=1.0883 C29-H54=1.0861 C30-C28=1.5273 C30-H55=1.0877 C30-H56=1.0889 C30-H57=1.0866 C31-C32=1.4843 C31-H58=1.0933 C31-H59=1.0871 C31-H86=1.1039 C32-C31=1.4843 C32-C33=1.4861 C32-C34=1.4779 C33-C32=1.4861 C33-H60=1.0978 C33-H61=1.0881 C33-H62=1.0910 C34-C32=1.4779 C34-C35=1.5814 C34-H63=1.0947 C34-H64=1.0907 C35-N7=1.4552 C35-C34=1.5814 C35-C36=1.5435 C35-C37=1.5306 C36-C35=1.5435 C36-H65=1.0866 C36-H66=1.0889 C36-H67=1.0870 C37-C35=1.5306 C37-H68=1.0875 C37-H69=1.0848 C37-H70=1.0913 C38-C39=1.3243 C38-H71=1.0772 C38-H72=1.0769 C39-C38=1.3243 C39-C40=1.4980 C39-C41=1.5031 C40-C39=1.4980 C40-H73=1.0988 C40-H74=1.0906 C40-H75=1.0866 C41-C39=1.5031 C41-C42=1.5633 C41-H76=1.0907 C41-H77=1.0918 C42-N9=1.4736 C42-C41=1.5633 C42-C43=1.5451 C42-C44=1.5288 C43-C42=1.5451 C43-H78=1.0867 C43-H79=1.0866 C43-H80=1.0886 C44-C42=1.5288 C44-H81=1.0875 C44-H82=1.0871 C44-H83=1.0866 H45-C24=1.0775 H46-C24=1.0765 H47-C26=1.0873 H48-C26=1.0870 H49-C26=1.0908 H50-C27=1.0937 H51-C27=1.0913 H52-C29=1.0858 H53-C29=1.0883 H54-C29=1.0861 H55-C30=1.0877 H56-C30=1.0889 H57-C30=1.0866 H58-C31=1.0933 H59-C31=1.0871 H60-C33=1.0978 H61-C33=1.0881 H62-C33=1.0910 H63-C34=1.0947 H64-C34=1.0907 H65-C36=1.0866 H66-C36=1.0889 H67-C36=1.0870 H68-C37=1.0875 H69-C37=1.0848 H70-C37=1.0913 H71-C38=1.0772 H72-C38=1.0769 H73-C40=1.0988 H74-C40=1.0906 H75-C40=1.0866 H76-C41=1.0907 H77-C41=1.0918 H78-C43=1.0867 H79-C43=1.0866 H80-C43=1.0886 H81-C44=1.0875 H82-C44=1.0871 H83-C44=1.0866 N84-Mo8=1.7366 N84-N85=1.3088 N85-N84=1.3088 N85-H87=1.0179 N85-H88=1.0192 H86-C31=1.1039 H87-N85=1.0179 H88-N85=1.0192 C H Rav=1.0903 sigma=0.0061 Rmin=1.0765 Rmax=1.1039 52 C C Rav=1.5046 sigma=0.0640 Rmin=1.3243 Rmax=1.5814 21 N H Rav=1.0185 sigma=0.0007 Rmin=1.0179 Rmax=1.0192 2 N C Rav=1.4622 sigma=0.0061 Rmin=1.4551 Rmax=1.4736 9 N N Rav=1.3088 sigma=0.0000 Rmin=1.3088 Rmax=1.3088 1 Mo C Rav=2.8582 sigma=0.0002 Rmin=2.8581 Rmax=2.8584 2 Mo N Rav=1.9833 sigma=0.1837 Rmin=1.7366 Rmax=2.3081 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.86 C28-N1-C2=113.13 C28-N1-Mo8=133.96 C3-C2-N1=109.40 Mo8-C2-N1= 39.15 Mo8-C2-C3= 83.31 H20-C2-N1=112.17 H20-C2-C3=108.58 H20-C2-Mo8=150.58 H21-C2-N1=109.92 H21-C2-C3=109.64 H21-C2-Mo8= 93.16 H21-C2-H20=107.07 N4-C3-C2=107.18 H22-C3-C2=108.46 H22-C3-N4=109.74 H23-C3-C2=111.73 H23-C3-N4=111.64 H23-C3-H22=108.05 C5-N4-C3=111.32 Mo8-N4-C3=107.20 Mo8-N4-C5=110.17 C11-N4-C3=111.22 C11-N4-C5=110.37 C11-N4-Mo8=106.38 C6-C5-N4=105.98 H18-C5-N4=109.63 H18-C5-C6=108.58 H19-C5-N4=111.71 H19-C5-C6=112.54 H19-C5-H18=108.34 N7-C6-C5=106.22 Mo8-C6-C5= 85.53 Mo8-C6-N7= 38.56 H16-C6-C5=110.23 H16-C6-N7=113.17 H16-C6-Mo8=151.71 H17-C6-C5=110.05 H17-C6-N7=110.48 H17-C6-Mo8= 88.45 H17-C6-H16=106.71 Mo8-N7-C6=113.64 C35-N7-C6=114.33 C35-N7-Mo8=131.78 C2-Mo8-N1= 28.00 N4-Mo8-N1= 79.15 N4-Mo8-C2= 54.28 C6-Mo8-N1=114.26 C6-Mo8-C2= 87.33 C6-Mo8-N4= 53.92 N7-Mo8-N1=107.48 N7-Mo8-C2= 87.32 N7-Mo8-N4= 75.47 N7-Mo8-C6= 27.80 N9-Mo8-N1=105.49 N9-Mo8-C2=108.33 N9-Mo8-N4= 78.76 N9-Mo8-C6=106.73 N9-Mo8-N7=132.86 N84-Mo8-N1=101.74 N84-Mo8-C2=125.93 N84-Mo8-N4=177.29 N84-Mo8-C6=123.55 N84-Mo8-N7=101.82 N84-Mo8-N9=103.37 C10-N9-Mo8=116.48 C42-N9-Mo8=133.08 C42-N9-C10=110.05 C11-C10-N9=109.54 H12-C10-N9=112.41 H12-C10-C11=107.90 H13-C10-N9=110.17 H13-C10-C11=110.13 H13-C10-H12=106.62 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=308.94 C3-C2-N1-C28=126.69 Mo8-C2-N1-C28=177.75 H20-C2-N1-Mo8=188.38 H20-C2-N1-C28= 6.13 H21-C2-N1-Mo8= 69.38 H21-C2-N1-C28=247.13 N4-C3-C2-N1= 52.42 N4-C3-C2-Mo8= 22.79 N4-C3-C2-H20=175.14 N4-C3-C2-H21=291.81 H22-C3-C2-N1=294.01 H22-C3-C2-Mo8=264.38 H22-C3-C2-H20= 56.73 H22-C3-C2-H21=173.39 H23-C3-C2-N1=175.01 H23-C3-C2-Mo8=145.38 H23-C3-C2-H20=297.73 H23-C3-C2-H21= 54.40 C5-N4-C3-C2= 90.64 C5-N4-C3-H22=208.22 C5-N4-C3-H23=327.99 Mo8-N4-C3-C2=330.09 Mo8-N4-C3-H22= 87.66 Mo8-N4-C3-H23=207.43 C11-N4-C3-C2=214.17 C11-N4-C3-H22=331.75 C11-N4-C3-H23= 91.52 C6-C5-N4-C3=219.02 C6-C5-N4-Mo8=337.81 C6-C5-N4-C11= 95.00 H18-C5-N4-C3=336.02 H18-C5-N4-Mo8= 94.81 H18-C5-N4-C11=212.00 H19-C5-N4-C3= 96.13 H19-C5-N4-Mo8=214.92 H19-C5-N4-C11=332.11 N7-C6-C5-N4= 49.58 N7-C6-C5-H18=291.88 N7-C6-C5-H19=171.95 Mo8-C6-C5-N4= 16.69 Mo8-C6-C5-H18=258.98 Mo8-C6-C5-H19=139.05 H16-C6-C5-N4=172.54 H16-C6-C5-H18= 54.83 H16-C6-C5-H19=294.91 H17-C6-C5-N4=289.97 H17-C6-C5-H18=172.26 H17-C6-C5-H19= 52.34 Mo8-N7-C6-C5=299.68 Mo8-N7-C6-H16=178.59 Mo8-N7-C6-H17= 59.01 C35-N7-C6-C5=114.70 C35-N7-C6-Mo8=175.02 C35-N7-C6-H16=353.62 C35-N7-C6-H17=234.03 C2-Mo8-N1-C28=182.88 N4-Mo8-N1-C2= 25.03 N4-Mo8-N1-C28=207.91 C6-Mo8-N1-C2=343.11 C6-Mo8-N1-C28=165.98 N7-Mo8-N1-C2=314.19 N7-Mo8-N1-C28=137.07 N9-Mo8-N1-C2=100.02 N9-Mo8-N1-C28=282.90 N84-Mo8-N1-C2=207.64 N84-Mo8-N1-C28= 30.52 N1-Mo8-N4-C3= 4.08 N1-Mo8-N4-C5=242.80 N1-Mo8-N4-C11=123.16 C2-Mo8-N4-C3= 18.24 C2-Mo8-N4-C5=256.96 C2-Mo8-N4-C11=137.32 C6-Mo8-N4-C3=135.17 C6-Mo8-N4-C5= 13.89 C6-Mo8-N4-C11=254.25 N7-Mo8-N4-C3=115.53 N7-Mo8-N4-C5=354.25 N7-Mo8-N4-C11=234.61 N9-Mo8-N4-C3=255.70 N9-Mo8-N4-C5=134.42 N9-Mo8-N4-C11= 14.78 N84-Mo8-N4-C3=113.57 N84-Mo8-N4-C5=352.29 N84-Mo8-N4-C11=232.65 N1-Mo8-N7-C6=109.05 N1-Mo8-N7-C35=295.13 C2-Mo8-N7-C6= 89.35 C2-Mo8-N7-C35=275.44 N4-Mo8-N7-C6= 35.63 N4-Mo8-N7-C35=221.72 C6-Mo8-N7-C35=186.09 N9-Mo8-N7-C6=336.65 N9-Mo8-N7-C35=162.73 N84-Mo8-N7-C6=215.54 N84-Mo8-N7-C35= 41.62 C10-N9-Mo8-N1=298.31 C10-N9-Mo8-C2=327.45 C10-N9-Mo8-N4= 13.59 C10-N9-Mo8-C6= 60.22 C10-N9-Mo8-N7= 71.35 C10-N9-Mo8-N84=191.88 C42-N9-Mo8-N1=110.25 C42-N9-Mo8-C2=139.39 C42-N9-Mo8-N4=185.52 C42-N9-Mo8-C6=232.15 C42-N9-Mo8-N7=243.28 C42-N9-Mo8-N84= 3.81 C11-C10-N9-Mo8=320.38 C11-C10-N9-C42=146.64 H12-C10-N9-Mo8=200.43 H12-C10-N9-C42= 26.69 H13-C10-N9-Mo8= 81.67 H13-C10-N9-C42=267.93 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 196 : : # atomic orbitals 195 : : # shells 123 : : # electrons 197 : : 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 -106.1740553 -0.106174E+03 0.992E-05 0.50 0.0 T 2 -106.1740553 0.488143E-10 0.147E-04 0.50 72.3 T 3 -106.1740553 -0.113673E-09 0.440E-05 0.50 242.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7105386 -19.3347 ... ... ... ... 93 2.0000 -0.4056607 -11.0386 94 2.0000 -0.4012011 -10.9172 95 2.0000 -0.3889161 -10.5829 96 2.0000 -0.3791260 -10.3165 97 2.0000 -0.3692688 -10.0483 98 2.0000 -0.3653367 -9.9413 99 0.9999 -0.2906288 -7.9084 (HOMO) 100 0.0001 -0.2723172 -7.4101 (LUMO) 101 -0.2622040 -7.1349 102 -0.2289090 -6.2289 103 -0.2077601 -5.6534 104 -0.2066536 -5.6233 ... ... ... 195 1.8683257 50.8397 ------------------------------------------------------------- HL-Gap 0.0183116 Eh 0.4983 eV Fermi-level -0.3047279 Eh -8.2921 eV SCC (total) 0 d, 0 h, 0 min, 0.084 sec SCC setup ... 0 min, 0.002 sec ( 2.746%) Dispersion ... 0 min, 0.001 sec ( 1.328%) classical contributions ... 0 min, 0.000 sec ( 0.294%) integral evaluation ... 0 min, 0.009 sec ( 10.370%) iterations ... 0 min, 0.025 sec ( 29.419%) molecular gradient ... 0 min, 0.046 sec ( 54.537%) printout ... 0 min, 0.001 sec ( 1.264%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.724382532217 Eh :: :: total w/o Gsasa/hb -104.696594654233 Eh :: :: gradient norm 0.000354989304 Eh/a0 :: :: HOMO-LUMO gap 0.498283942364 eV :: ::.................................................:: :: SCC energy -106.174055318423 Eh :: :: -> isotropic ES 0.116395920868 Eh :: :: -> anisotropic ES 0.020323578370 Eh :: :: -> anisotropic XC 0.070058174816 Eh :: :: -> dispersion -0.116113461242 Eh :: :: -> Gsolv -0.068496767911 Eh :: :: -> Gelec -0.040708889927 Eh :: :: -> Gsasa -0.032311757856 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.442677989463 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 22.30 min estimated wall time 2.79 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 24.93 30.00 33.22 34.99 42.81 43.91 eigval : 51.65 64.21 68.96 83.70 85.42 101.06 eigval : 103.15 113.92 115.48 117.70 135.37 137.95 eigval : 148.79 155.38 167.30 171.00 174.75 181.10 eigval : 186.42 196.40 204.29 207.69 215.45 224.12 eigval : 228.82 238.98 242.61 249.88 251.48 255.85 eigval : 263.51 271.98 283.66 296.11 302.53 314.47 eigval : 319.33 333.41 340.69 349.20 356.15 362.94 eigval : 371.39 377.83 383.13 391.28 394.43 397.36 eigval : 407.93 415.30 421.85 424.07 435.20 447.17 eigval : 450.08 453.16 458.01 459.16 470.77 476.54 eigval : 485.93 513.10 527.65 528.94 551.72 559.76 eigval : 563.52 589.37 592.17 602.40 645.00 699.81 eigval : 701.59 761.33 784.59 799.90 813.19 840.15 eigval : 851.95 864.52 871.66 880.91 884.02 897.44 eigval : 898.37 904.70 913.64 914.76 932.94 945.24 eigval : 948.84 955.70 957.04 963.97 969.13 971.62 eigval : 975.49 977.29 980.66 983.74 990.38 991.88 eigval : 995.29 1004.70 1008.91 1012.22 1020.07 1025.98 eigval : 1026.42 1034.80 1043.12 1043.73 1046.63 1053.05 eigval : 1055.07 1072.50 1083.18 1096.00 1105.03 1113.82 eigval : 1120.15 1131.44 1137.22 1138.46 1142.90 1148.23 eigval : 1156.85 1163.08 1168.62 1187.79 1195.99 1208.08 eigval : 1212.45 1222.85 1230.77 1243.71 1247.21 1248.27 eigval : 1251.09 1256.10 1284.63 1285.06 1286.89 1301.49 eigval : 1305.05 1306.25 1308.73 1312.99 1328.64 1331.31 eigval : 1333.98 1337.49 1346.53 1382.02 1384.59 1385.65 eigval : 1386.80 1393.35 1395.51 1400.32 1407.91 1408.13 eigval : 1409.21 1419.16 1420.14 1444.85 1451.54 1453.01 eigval : 1454.39 1455.67 1458.22 1460.38 1462.70 1464.47 eigval : 1466.76 1469.25 1469.95 1471.10 1474.54 1477.16 eigval : 1477.88 1479.47 1480.72 1481.65 1483.57 1484.89 eigval : 1487.67 1489.58 1491.99 1495.29 1496.00 1498.55 eigval : 1505.60 1511.12 1514.12 1516.19 1718.65 1723.80 eigval : 2790.87 2830.14 2840.72 2860.73 2877.07 2879.11 eigval : 2887.53 2908.81 2916.88 2918.21 2941.81 2945.72 eigval : 2950.32 2953.03 2962.90 2965.78 2968.52 2974.31 eigval : 2976.67 2979.62 2980.46 2982.12 2985.30 2991.11 eigval : 2991.29 2995.02 3005.71 3009.75 3017.43 3021.34 eigval : 3023.24 3023.34 3026.05 3028.43 3033.11 3033.93 eigval : 3035.40 3036.27 3040.22 3040.39 3040.83 3044.11 eigval : 3045.82 3047.72 3047.81 3048.06 3057.76 3058.55 eigval : 3099.90 3101.44 3119.81 3123.26 3254.83 3287.67 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7105387 -19.3347 ... ... ... ... 87 2.0000 -0.4384026 -11.9295 88 2.0000 -0.4365654 -11.8795 89 2.0000 -0.4316940 -11.7470 90 2.0000 -0.4288151 -11.6687 91 2.0000 -0.4272231 -11.6253 92 2.0000 -0.4138209 -11.2606 93 2.0000 -0.4056608 -11.0386 94 2.0000 -0.4012012 -10.9172 95 2.0000 -0.3889161 -10.5829 96 2.0000 -0.3791260 -10.3165 97 2.0000 -0.3692687 -10.0483 98 2.0000 -0.3653367 -9.9413 99 0.9999 -0.2906287 -7.9084 (HOMO) 100 0.0001 -0.2723172 -7.4101 (LUMO) 101 -0.2622039 -7.1349 102 -0.2289091 -6.2289 103 -0.2077602 -5.6534 104 -0.2066537 -5.6233 105 -0.1925964 -5.2408 106 -0.0859427 -2.3386 107 -0.0515966 -1.4040 108 -0.0106585 -0.2900 109 -0.0027544 -0.0750 110 0.0008561 0.0233 ... ... ... 195 1.8683256 50.8397 ------------------------------------------------------------- HL-Gap 0.0183115 Eh 0.4983 eV Fermi-level -0.3047278 Eh -8.2921 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.253 26.573 7.656 2 6 C 3.936 0.010 20.349 6.410 3 6 C 3.800 -0.006 20.691 6.476 4 7 N 3.494 -0.118 23.551 7.208 5 6 C 3.789 -0.006 20.705 6.481 6 6 C 3.936 0.014 20.280 6.400 7 7 N 2.681 -0.262 26.781 7.686 8 42 Mo 4.907 0.513 363.203 39.197 9 7 N 2.673 -0.269 26.962 7.712 10 6 C 3.877 0.015 20.270 6.401 11 6 C 3.810 -0.002 20.601 6.461 12 1 H 0.924 0.052 2.295 2.369 13 1 H 0.923 0.046 2.373 2.409 14 1 H 0.924 0.069 2.092 2.262 15 1 H 0.923 0.048 2.339 2.392 16 1 H 0.924 0.057 2.234 2.337 17 1 H 0.923 0.057 2.239 2.340 18 1 H 0.924 0.072 2.068 2.249 19 1 H 0.924 0.053 2.286 2.364 20 1 H 0.924 0.060 2.204 2.322 21 1 H 0.923 0.053 2.279 2.361 22 1 H 0.924 0.071 2.080 2.255 23 1 H 0.924 0.052 2.297 2.370 24 6 C 2.844 -0.111 30.792 9.094 25 6 C 2.935 0.018 27.606 8.617 26 6 C 3.759 -0.116 22.768 6.803 27 6 C 3.811 -0.074 21.912 6.663 28 6 C 3.858 0.092 19.024 6.203 29 6 C 3.758 -0.119 22.830 6.812 30 6 C 3.765 -0.125 22.943 6.827 31 6 C 3.752 -0.109 22.635 6.785 32 6 C 2.935 -0.032 28.801 8.801 33 6 C 3.753 -0.110 22.666 6.789 34 6 C 3.803 -0.073 21.896 6.662 35 6 C 3.864 0.091 19.037 6.205 36 6 C 3.758 -0.114 22.735 6.798 37 6 C 3.767 -0.126 22.952 6.828 38 6 C 2.844 -0.111 30.798 9.095 39 6 C 2.935 0.019 27.592 8.615 40 6 C 3.758 -0.109 22.640 6.784 41 6 C 3.813 -0.079 21.995 6.675 42 6 C 3.860 0.092 19.026 6.203 43 6 C 3.759 -0.119 22.823 6.811 44 6 C 3.764 -0.128 22.998 6.836 45 1 H 0.926 0.026 2.637 2.539 46 1 H 0.926 0.033 2.543 2.494 47 1 H 0.925 0.056 2.250 2.346 48 1 H 0.925 0.040 2.448 2.447 49 1 H 0.924 0.047 2.354 2.399 50 1 H 0.924 0.052 2.290 2.367 51 1 H 0.924 0.044 2.398 2.422 52 1 H 0.925 0.055 2.257 2.349 53 1 H 0.925 0.049 2.328 2.386 54 1 H 0.925 0.042 2.426 2.436 55 1 H 0.925 0.059 2.214 2.327 56 1 H 0.925 0.069 2.097 2.265 57 1 H 0.925 0.067 2.118 2.276 58 1 H 0.924 0.047 2.358 2.401 59 1 H 0.925 0.049 2.335 2.390 60 1 H 0.924 0.049 2.333 2.389 61 1 H 0.925 0.045 2.381 2.413 62 1 H 0.924 0.044 2.397 2.421 63 1 H 0.924 0.043 2.415 2.430 64 1 H 0.924 0.049 2.329 2.387 65 1 H 0.925 0.042 2.427 2.436 66 1 H 0.925 0.046 2.375 2.410 67 1 H 0.925 0.048 2.341 2.392 68 1 H 0.925 0.060 2.195 2.317 69 1 H 0.925 0.066 2.131 2.283 70 1 H 0.924 0.074 2.043 2.235 71 1 H 0.926 0.032 2.561 2.503 72 1 H 0.926 0.031 2.576 2.510 73 1 H 0.923 0.074 2.043 2.235 74 1 H 0.924 0.047 2.352 2.398 75 1 H 0.925 0.049 2.335 2.389 76 1 H 0.924 0.050 2.319 2.381 77 1 H 0.924 0.044 2.399 2.422 78 1 H 0.925 0.041 2.437 2.441 79 1 H 0.925 0.049 2.332 2.388 80 1 H 0.925 0.052 2.296 2.369 81 1 H 0.925 0.071 2.075 2.253 82 1 H 0.925 0.063 2.161 2.299 83 1 H 0.925 0.059 2.210 2.325 84 7 N 1.837 -0.252 27.409 7.759 85 7 N 2.730 -0.113 23.474 7.196 86 1 H 0.923 0.074 2.039 2.233 87 1 H 0.860 0.173 1.253 1.754 88 1 H 0.860 0.171 1.264 1.761 Mol. C6AA /au·bohr⁶ : 66935.169214 Mol. C8AA /au·bohr⁸ : 1734654.370066 Mol. α(0) /au : 400.592686 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 3.344 -- 8 Mo 1.111 2 C 0.996 28 C 0.975 2 6 C 3.987 -- 1 N 0.996 3 C 0.985 20 H 0.954 21 H 0.931 3 6 C 3.972 -- 2 C 0.985 4 N 0.972 23 H 0.965 22 H 0.951 4 7 N 3.421 -- 11 C 0.975 5 C 0.974 3 C 0.972 8 Mo 0.347 5 6 C 3.971 -- 6 C 0.981 4 N 0.974 19 H 0.965 18 H 0.957 6 6 C 3.987 -- 7 N 1.001 5 C 0.981 16 H 0.953 17 H 0.928 7 7 N 3.352 -- 8 Mo 1.061 6 C 1.001 35 C 0.992 8 42 Mo 7.170 -- 84 N 1.971 1 N 1.111 9 N 1.069 7 N 1.061 4 N 0.347 85 N 0.291 9 7 N 3.327 -- 8 Mo 1.069 10 C 0.998 42 C 0.974 10 6 C 3.987 -- 9 N 0.998 11 C 0.990 12 H 0.949 13 H 0.937 11 6 C 3.974 -- 10 C 0.990 4 N 0.975 15 H 0.965 14 H 0.949 12 1 H 0.997 -- 10 C 0.949 13 1 H 0.997 -- 10 C 0.937 14 1 H 0.994 -- 11 C 0.949 15 1 H 0.996 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.953 17 1 H 0.995 -- 6 C 0.928 18 1 H 0.994 -- 5 C 0.957 19 1 H 0.996 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.954 21 1 H 0.996 -- 2 C 0.931 22 1 H 0.994 -- 3 C 0.951 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.985 -- 25 C 1.925 45 H 0.976 46 H 0.975 25 6 C 3.985 -- 24 C 1.925 26 C 1.026 27 C 1.009 26 6 C 3.995 -- 25 C 1.026 48 H 0.985 47 H 0.970 49 H 0.968 27 6 C 3.991 -- 25 C 1.009 51 H 0.963 50 H 0.959 28 C 0.942 28 6 C 3.975 -- 30 C 0.987 29 C 0.983 1 N 0.975 27 C 0.942 29 6 C 3.991 -- 28 C 0.983 52 H 0.981 54 H 0.979 53 H 0.977 30 6 C 3.991 -- 28 C 0.987 57 H 0.977 55 H 0.964 56 H 0.945 31 6 C 3.985 -- 32 C 1.060 59 H 0.983 58 H 0.961 86 H 0.894 32 6 C 3.241 -- 34 C 1.069 31 C 1.060 33 C 1.059 33 6 C 3.986 -- 32 C 1.059 61 H 0.979 62 H 0.970 60 H 0.945 34 6 C 3.989 -- 32 C 1.069 64 H 0.968 63 H 0.951 35 C 0.902 35 6 C 3.931 -- 7 N 0.992 37 C 0.987 36 C 0.977 34 C 0.902 36 6 C 3.989 -- 67 H 0.982 65 H 0.978 35 C 0.977 66 H 0.971 37 6 C 3.988 -- 35 C 0.987 68 H 0.981 69 H 0.955 70 H 0.937 38 6 C 3.985 -- 39 C 1.922 72 H 0.976 71 H 0.975 39 6 C 3.988 -- 38 C 1.922 40 C 1.024 41 C 1.013 40 6 C 3.992 -- 39 C 1.024 75 H 0.983 74 H 0.970 73 H 0.906 41 6 C 3.990 -- 39 C 1.013 76 H 0.971 77 H 0.952 42 C 0.945 42 6 C 3.977 -- 44 C 0.989 43 C 0.978 9 N 0.974 41 C 0.945 43 6 C 3.991 -- 79 H 0.984 78 H 0.983 42 C 0.978 80 H 0.973 44 6 C 3.992 -- 42 C 0.989 82 H 0.979 83 H 0.959 81 H 0.951 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.997 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.997 -- 27 C 0.959 51 1 H 0.998 -- 27 C 0.963 52 1 H 0.997 -- 29 C 0.981 53 1 H 0.997 -- 29 C 0.977 54 1 H 0.998 -- 29 C 0.979 55 1 H 0.996 -- 30 C 0.964 56 1 H 0.994 -- 30 C 0.945 57 1 H 0.995 -- 30 C 0.977 58 1 H 0.972 -- 31 C 0.961 59 1 H 0.996 -- 31 C 0.983 60 1 H 0.953 -- 33 C 0.945 61 1 H 0.993 -- 33 C 0.979 62 1 H 0.982 -- 33 C 0.970 63 1 H 0.978 -- 34 C 0.951 64 1 H 0.994 -- 34 C 0.968 65 1 H 0.998 -- 36 C 0.978 66 1 H 0.996 -- 36 C 0.971 67 1 H 0.997 -- 36 C 0.982 68 1 H 0.996 -- 37 C 0.981 69 1 H 0.995 -- 37 C 0.955 70 1 H 0.993 -- 37 C 0.937 71 1 H 0.998 -- 38 C 0.975 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.994 -- 40 C 0.906 74 1 H 0.998 -- 40 C 0.970 75 1 H 0.997 -- 40 C 0.983 76 1 H 0.997 -- 41 C 0.971 77 1 H 0.998 -- 41 C 0.952 78 1 H 0.998 -- 43 C 0.983 79 1 H 0.997 -- 43 C 0.984 80 1 H 0.996 -- 43 C 0.973 81 1 H 0.994 -- 44 C 0.951 82 1 H 0.995 -- 44 C 0.979 83 1 H 0.996 -- 44 C 0.959 84 7 N 3.378 -- 8 Mo 1.971 85 N 1.210 85 7 N 3.371 -- 84 N 1.210 87 H 0.919 88 H 0.912 8 Mo 0.291 86 1 H 0.959 -- 31 C 0.894 87 1 H 0.968 -- 85 N 0.919 88 1 H 0.968 -- 85 N 0.912 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.236 -8.458 7.310 full: -8.050 -9.090 6.640 35.176 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 7.797 101.730 12.374 -91.256 -80.625 -20.171 q+dip: 4.259 107.213 30.101 -81.100 -78.555 -34.360 full: 4.593 106.610 30.728 -81.425 -77.764 -35.321 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 558.7186776 center of mass at/Å : -4.1209392 -4.2576527 4.1015193 moments of inertia/u·Å² : 0.3533086E+04 0.4593195E+04 0.5727270E+04 rotational constants/cm⁻¹ : 0.4771362E-02 0.3670132E-02 0.2943398E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4561409 2 6 C 3 6 C 1.5244487 3 6 C 4 7 N 1.4660925 4 7 N 5 6 C 1.4687440 5 6 C 6 6 C 1.5277154 6 6 C 7 7 N 1.4550797 1 7 N 8 42 Mo 1.9582969 7 7 N 8 42 Mo 1.9446361 8 42 Mo 9 7 N 1.9688683 (max) 9 7 N 10 6 C 1.4597862 4 7 N 11 6 C 1.4611456 10 6 C 11 6 C 1.5182393 10 6 C 12 1 H 1.0939269 10 6 C 13 1 H 1.1021395 11 6 C 14 1 H 1.0953156 11 6 C 15 1 H 1.0996816 6 6 C 16 1 H 1.0926626 6 6 C 17 1 H 1.1005135 5 6 C 18 1 H 1.0928604 5 6 C 19 1 H 1.0967644 2 6 C 20 1 H 1.0913025 2 6 C 21 1 H 1.1017238 3 6 C 22 1 H 1.0931994 3 6 C 23 1 H 1.0974641 24 6 C 25 6 C 1.3249612 1 7 N 28 6 C 1.4644552 28 6 C 29 6 C 1.5392306 28 6 C 30 6 C 1.5272710 31 6 C 32 6 C 1.4843102 32 6 C 34 6 C 1.4779039 7 7 N 35 6 C 1.4552038 35 6 C 37 6 C 1.5306375 38 6 C 39 6 C 1.3243284 9 7 N 42 6 C 1.4735729 42 6 C 44 6 C 1.5288169 24 6 C 45 1 H 1.0774513 24 6 C 46 1 H 1.0764785 26 6 C 47 1 H 1.0872910 26 6 C 48 1 H 1.0870195 26 6 C 49 1 H 1.0908140 27 6 C 50 1 H 1.0937066 27 6 C 51 1 H 1.0912691 29 6 C 52 1 H 1.0857806 29 6 C 53 1 H 1.0882877 29 6 C 54 1 H 1.0861227 30 6 C 55 1 H 1.0876709 30 6 C 56 1 H 1.0888732 30 6 C 57 1 H 1.0865517 31 6 C 58 1 H 1.0933071 31 6 C 59 1 H 1.0870635 33 6 C 60 1 H 1.0978122 33 6 C 61 1 H 1.0880811 33 6 C 62 1 H 1.0910364 34 6 C 63 1 H 1.0947227 34 6 C 64 1 H 1.0907235 36 6 C 65 1 H 1.0865578 36 6 C 66 1 H 1.0888677 36 6 C 67 1 H 1.0869932 37 6 C 68 1 H 1.0875115 37 6 C 69 1 H 1.0848282 37 6 C 70 1 H 1.0912882 38 6 C 71 1 H 1.0772212 38 6 C 72 1 H 1.0769330 40 6 C 73 1 H 1.0988167 40 6 C 74 1 H 1.0906137 40 6 C 75 1 H 1.0865998 41 6 C 76 1 H 1.0907005 41 6 C 77 1 H 1.0917689 43 6 C 78 1 H 1.0866625 43 6 C 79 1 H 1.0866219 43 6 C 80 1 H 1.0886442 44 6 C 81 1 H 1.0875081 44 6 C 82 1 H 1.0871048 44 6 C 83 1 H 1.0866224 8 42 Mo 84 7 N 1.7365998 84 7 N 85 7 N 1.3088244 31 6 C 86 1 H 1.1039006 85 7 N 87 1 H 1.0178597 (min) 85 7 N 88 1 H 1.0191719 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 52 1.0902574 1.1039006 1.0764785 6 C 6 C 11 1.4825330 1.5392306 1.3243284 1 H 7 N 2 1.0185158 1.0191719 1.0178597 6 C 7 N 9 1.4622468 1.4735729 1.4550797 7 N 7 N 1 1.3088244 1.3088244 1.3088244 7 N 42 Mo 4 1.9021003 1.9688683 1.7365998 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 24.93 30.00 33.22 34.99 42.81 43.91 eigval : 51.65 64.21 68.96 83.70 85.42 101.06 eigval : 103.15 113.92 115.48 117.70 135.37 137.95 eigval : 148.79 155.38 167.30 171.00 174.75 181.10 eigval : 186.42 196.40 204.29 207.69 215.45 224.12 eigval : 228.82 238.98 242.61 249.88 251.48 255.85 eigval : 263.51 271.98 283.66 296.11 302.53 314.47 eigval : 319.33 333.41 340.69 349.20 356.15 362.94 eigval : 371.39 377.83 383.13 391.28 394.43 397.36 eigval : 407.93 415.30 421.85 424.07 435.20 447.17 eigval : 450.08 453.16 458.01 459.16 470.77 476.54 eigval : 485.93 513.10 527.65 528.94 551.72 559.76 eigval : 563.52 589.37 592.17 602.40 645.00 699.81 eigval : 701.59 761.33 784.59 799.90 813.19 840.15 eigval : 851.95 864.52 871.66 880.91 884.02 897.44 eigval : 898.37 904.70 913.64 914.76 932.94 945.24 eigval : 948.84 955.70 957.04 963.97 969.13 971.62 eigval : 975.49 977.29 980.66 983.74 990.38 991.88 eigval : 995.29 1004.70 1008.91 1012.22 1020.07 1025.98 eigval : 1026.42 1034.80 1043.12 1043.73 1046.63 1053.05 eigval : 1055.07 1072.50 1083.18 1096.00 1105.03 1113.82 eigval : 1120.15 1131.44 1137.22 1138.46 1142.90 1148.23 eigval : 1156.85 1163.08 1168.62 1187.79 1195.99 1208.08 eigval : 1212.45 1222.85 1230.77 1243.71 1247.21 1248.27 eigval : 1251.09 1256.10 1284.63 1285.06 1286.89 1301.49 eigval : 1305.05 1306.25 1308.73 1312.99 1328.64 1331.31 eigval : 1333.98 1337.49 1346.53 1382.02 1384.59 1385.65 eigval : 1386.80 1393.35 1395.51 1400.32 1407.91 1408.13 eigval : 1409.21 1419.16 1420.14 1444.85 1451.54 1453.01 eigval : 1454.39 1455.67 1458.22 1460.38 1462.70 1464.47 eigval : 1466.76 1469.25 1469.95 1471.10 1474.54 1477.16 eigval : 1477.88 1479.47 1480.72 1481.65 1483.57 1484.89 eigval : 1487.67 1489.58 1491.99 1495.29 1496.00 1498.55 eigval : 1505.60 1511.12 1514.12 1516.19 1718.65 1723.80 eigval : 2790.87 2830.14 2840.72 2860.73 2877.07 2879.11 eigval : 2887.53 2908.81 2916.88 2918.21 2941.81 2945.72 eigval : 2950.32 2953.03 2962.90 2965.78 2968.52 2974.31 eigval : 2976.67 2979.62 2980.46 2982.12 2985.30 2991.11 eigval : 2991.29 2995.02 3005.71 3009.75 3017.43 3021.34 eigval : 3023.24 3023.34 3026.05 3028.43 3033.11 3033.93 eigval : 3035.40 3036.27 3040.22 3040.39 3040.83 3044.11 eigval : 3045.82 3047.72 3047.81 3048.06 3057.76 3058.55 eigval : 3099.90 3101.44 3119.81 3123.26 3254.83 3287.67 reduced masses (amu) 1: 16.29 2: 19.15 3: 16.23 4: 22.73 5: 17.06 6: 16.83 7: 13.86 8: 12.34 9: 9.62 10: 10.31 11: 9.36 12: 11.57 13: 12.05 14: 14.25 15: 9.20 16: 10.02 17: 6.35 18: 11.83 19: 8.78 20: 11.35 21: 8.50 22: 12.81 23: 7.42 24: 15.21 25: 10.67 26: 11.77 27: 10.84 28: 22.09 29: 19.53 30: 14.87 31: 13.90 32: 10.48 33: 10.12 34: 8.37 35: 9.80 36: 9.57 37: 21.23 38: 5.49 39: 4.99 40: 9.52 41: 12.65 42: 10.06 43: 14.43 44: 16.31 45: 10.35 46: 6.02 47: 8.94 48: 11.00 49: 13.17 50: 9.41 51: 12.05 52: 8.43 53: 13.50 54: 9.87 55: 5.37 56: 8.40 57: 5.62 58: 12.61 59: 7.78 60: 9.15 61: 7.50 62: 9.25 63: 10.12 64: 7.96 65: 12.27 66: 9.39 67: 9.52 68: 10.12 69: 8.66 70: 7.78 71: 8.82 72: 10.02 73: 11.07 74: 9.19 75: 9.78 76: 9.64 77: 10.59 78: 9.56 79: 9.93 80: 10.43 81: 8.97 82: 9.53 83: 34.17 84: 3.04 85: 2.88 86: 9.54 87: 7.64 88: 8.76 89: 8.76 90: 9.70 91: 7.40 92: 7.11 93: 7.65 94: 6.55 95: 7.37 96: 4.18 97: 4.30 98: 7.13 99: 6.69 100: 6.93 101: 6.34 102: 5.89 103: 6.82 104: 6.18 105: 5.32 106: 6.79 107: 3.11 108: 6.97 109: 5.19 110: 5.34 111: 7.02 112: 7.01 113: 6.30 114: 4.83 115: 5.70 116: 4.32 117: 5.98 118: 4.59 119: 5.31 120: 4.88 121: 4.46 122: 4.49 123: 6.34 124: 5.01 125: 7.24 126: 5.08 127: 7.44 128: 9.86 129: 9.92 130: 9.73 131: 8.67 132: 4.09 133: 5.58 134: 5.89 135: 6.38 136: 5.30 137: 6.55 138: 7.00 139: 7.65 140: 8.01 141: 7.46 142: 7.12 143: 5.15 144: 6.16 145: 7.02 146: 4.96 147: 4.95 148: 6.75 149: 8.02 150: 5.97 151: 7.66 152: 6.69 153: 8.22 154: 6.67 155: 4.49 156: 4.83 157: 5.34 158: 8.65 159: 4.53 160: 3.74 161: 4.50 162: 6.14 163: 5.15 164: 3.78 165: 4.24 166: 3.38 167: 3.25 168: 3.09 169: 3.06 170: 3.20 171: 2.92 172: 2.91 173: 2.93 174: 2.91 175: 2.93 176: 2.62 177: 2.42 178: 9.83 179: 1.93 180: 2.00 181: 3.41 182: 2.07 183: 2.98 184: 1.90 185: 1.87 186: 2.06 187: 1.87 188: 1.73 189: 1.74 190: 1.72 191: 1.83 192: 1.78 193: 1.76 194: 1.67 195: 1.74 196: 1.69 197: 1.72 198: 1.93 199: 1.75 200: 1.62 201: 1.66 202: 1.73 203: 1.65 204: 1.82 205: 2.39 206: 1.59 207: 1.69 208: 1.64 209: 11.26 210: 11.27 211: 1.73 212: 1.76 213: 1.74 214: 1.77 215: 1.71 216: 1.77 217: 1.75 218: 1.76 219: 1.75 220: 1.74 221: 1.64 222: 1.67 223: 1.68 224: 1.79 225: 1.66 226: 1.83 227: 1.69 228: 1.69 229: 1.71 230: 1.62 231: 1.67 232: 1.69 233: 1.71 234: 1.71 235: 1.80 236: 1.62 237: 1.65 238: 1.77 239: 1.76 240: 1.82 241: 1.72 242: 1.74 243: 1.82 244: 1.83 245: 1.86 246: 1.75 247: 1.89 248: 1.85 249: 1.72 250: 1.79 251: 1.58 252: 1.66 253: 1.64 254: 1.44 255: 1.66 256: 1.49 257: 1.65 258: 1.54 259: 1.53 260: 1.56 261: 2.08 262: 2.04 263: 1.49 264: 2.03 IR intensities (km·mol⁻¹) 1: 1.00 2: 2.17 3: 1.06 4: 2.09 5: 0.73 6: 1.04 7: 0.40 8: 0.15 9: 0.10 10: 0.29 11: 0.28 12: 0.08 13: 0.66 14: 1.08 15: 0.23 16: 0.16 17: 0.99 18: 2.06 19: 0.18 20: 0.69 21: 0.42 22: 0.78 23: 0.14 24: 3.45 25: 3.94 26: 0.75 27: 1.47 28: 3.31 29: 1.69 30: 0.96 31: 3.28 32: 0.29 33: 1.67 34: 2.92 35: 0.94 36: 2.37 37: 18.86 38: 10.85 39: 1.59 40: 4.71 41: 5.17 42: 4.43 43: 0.60 44: 4.33 45: 0.69 46: 1.03 47: 5.81 48: 2.72 49: 6.68 50: 1.86 51: 4.18 52: 4.81 53: 9.57 54: 6.80 55: 8.52 56: 4.00 57: 0.88 58: 23.34 59: 4.42 60: 16.74 61: 4.42 62: 17.20 63: 15.54 64: 4.15 65:116.70 66: 34.22 67: 10.71 68:144.02 69: 37.01 70: 43.09 71: 4.06 72: 6.16 73:178.85 74: 2.88 75: 19.61 76: 15.22 77: 24.71 78: 19.58 79: 0.39 80: 29.79 81: 14.80 82: 5.50 83: 46.46 84: 2.22 85: 1.23 86: 12.98 87: 23.77 88: 25.74 89: 17.73 90: 26.27 91: 11.01 92: 15.08 93: 14.33 94: 8.05 95: 7.24 96: 48.75 97: 15.93 98: 12.89 99: 8.24 100: 5.41 101: 2.40 102: 5.91 103: 25.11 104: 3.23 105: 1.58 106: 22.54 107: 8.00 108: 7.62 109: 0.40 110: 3.65 111: 2.18 112: 5.17 113: 15.31 114: 0.38 115: 11.63 116: 1.62 117: 27.11 118: 11.62 119: 6.24 120: 7.65 121: 10.79 122: 7.95 123: 2.13 124: 3.90 125: 0.41 126: 6.83 127: 8.46 128: 33.38 129: 9.82 130: 36.52 131: 11.49 132: 20.08 133: 19.90 134: 54.76 135: 8.96 136: 71.78 137: 12.74 138: 10.05 139: 25.34 140: 30.14 141:117.29 142:105.82 143: 22.82 144: 14.09 145: 22.67 146: 2.74 147: 60.79 148: 37.84 149: 14.82 150: 31.16 151: 13.19 152: 77.00 153: 15.55 154: 4.05 155: 15.43 156: 24.77 157: 42.92 158: 26.51 159: 21.20 160: 9.75 161: 1.27 162: 24.79 163: 11.21 164: 7.03 165: 12.03 166: 1.88 167: 3.75 168: 1.03 169: 3.19 170: 0.75 171: 7.67 172: 3.04 173: 11.32 174: 0.25 175: 7.35 176: 7.72 177: 8.93 178:337.96 179: 25.25 180: 23.87 181: 88.48 182: 8.69 183: 16.11 184: 2.74 185: 2.51 186: 3.63 187: 6.93 188: 4.57 189: 1.66 190: 2.08 191: 3.80 192: 3.50 193: 0.73 194: 7.34 195: 1.45 196: 3.70 197: 1.28 198: 6.07 199: 2.52 200: 5.05 201: 4.01 202: 2.54 203: 0.51 204: 3.40 205: 12.32 206: 3.66 207: 1.71 208: 2.05 209: 33.34 210: 44.67 211: 22.43 212: 42.90 213: 26.64 214: 45.78 215: 59.59 216: 99.78 217: 71.48 218: 65.56 219: 87.02 220: 55.32 221: 60.09 222: 20.33 223: 47.42 224: 29.59 225: 32.89 226: 47.04 227: 9.49 228: 16.18 229: 18.53 230: 45.61 231: 79.51 232: 11.10 233: 71.15 234: 38.79 235: 52.18 236: 54.22 237: 50.48 238: 39.17 239: 19.78 240: 0.84 241: 38.55 242: 87.06 243: 68.76 244: 8.46 245: 60.53 246: 6.62 247: 58.11 248: 18.22 249: 55.89 250: 18.68 251: 43.27 252: 61.31 253: 28.21 254:111.45 255: 33.50 256: 15.45 257: 22.41 258: 39.60 259: 33.79 260: 56.57 261: 64.62 262: 63.80 263: 55.01 264: 33.00 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 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 258 : : # 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 24.93 -1.84755 ( 5.82%) -1.26267 ( 94.18%) -1.29672 2 30.00 -1.73812 ( 11.47%) -1.20788 ( 88.53%) -1.26869 3 33.22 -1.67772 ( 16.31%) -1.17763 ( 83.69%) -1.25920 4 34.99 -1.64704 ( 19.35%) -1.16226 ( 80.65%) -1.25604 5 42.81 -1.52784 ( 34.96%) -1.10249 ( 65.04%) -1.25121 6 43.91 -1.51287 ( 37.31%) -1.09497 ( 62.69%) -1.25087 7 51.65 -1.41715 ( 53.24%) -1.04690 ( 46.76%) -1.24404 8 64.21 -1.28903 ( 73.12%) -0.98243 ( 26.88%) -1.20660 9 68.96 -1.24713 ( 78.34%) -0.96130 ( 21.66%) -1.18523 10 83.70 -1.13364 ( 88.70%) -0.90392 ( 11.30%) -1.10769 11 85.42 -1.12172 ( 89.50%) -0.89787 ( 10.50%) -1.09820 12 101.06 -1.02379 ( 94.35%) -0.84808 ( 5.65%) -1.01385 13 103.15 -1.01186 ( 94.77%) -0.84200 ( 5.23%) -1.00298 14 113.92 -0.95440 ( 96.42%) -0.81261 ( 3.58%) -0.94932 15 115.48 -0.94654 ( 96.60%) -0.80857 ( 3.40%) -0.94185 16 117.70 -0.93553 ( 96.85%) -0.80293 ( 3.15%) -0.93135 17 135.37 -0.85520 ( 98.17%) -0.76150 ( 1.83%) -0.85348 18 137.95 -0.84438 ( 98.30%) -0.75589 ( 1.70%) -0.84288 19 148.79 -0.80131 ( 98.74%) -0.73348 ( 1.26%) -0.80045 20 155.38 -0.77676 ( 98.94%) -0.72065 ( 1.06%) -0.77616 21 167.30 -0.73511 ( 99.21%) -0.69875 ( 0.79%) -0.73483 22 171.00 -0.72286 ( 99.27%) -0.69228 ( 0.73%) -0.72264 23 174.75 -0.71071 ( 99.33%) -0.68584 ( 0.67%) -0.71054 24 181.10 -0.69082 ( 99.42%) -0.67527 ( 0.58%) -0.69073 25 186.42 -0.67477 ( 99.49%) -0.66670 ( 0.51%) -0.67472 26 196.40 -0.64595 ( 99.58%) -0.65124 ( 0.42%) -0.64597 27 204.29 -0.62436 ( 99.64%) -0.63958 ( 0.36%) -0.62441 28 207.69 -0.61535 ( 99.67%) -0.63469 ( 0.33%) -0.61541 29 215.45 -0.59540 ( 99.71%) -0.62382 ( 0.29%) -0.59548 30 224.12 -0.57411 ( 99.75%) -0.61214 ( 0.25%) -0.57420 31 228.82 -0.56297 ( 99.77%) -0.60599 ( 0.23%) -0.56307 32 238.98 -0.53980 ( 99.81%) -0.59312 ( 0.19%) -0.53990 33 242.61 -0.53180 ( 99.82%) -0.58865 ( 0.18%) -0.53190 34 249.88 -0.51622 ( 99.84%) -0.57990 ( 0.16%) -0.51632 35 251.48 -0.51287 ( 99.84%) -0.57801 ( 0.16%) -0.51297 36 255.85 -0.50386 ( 99.85%) -0.57292 ( 0.15%) -0.50396 37 263.51 -0.48849 ( 99.87%) -0.56417 ( 0.13%) -0.48859 38 271.98 -0.47214 ( 99.89%) -0.55480 ( 0.11%) -0.47224 39 283.66 -0.45064 ( 99.90%) -0.54234 ( 0.10%) -0.45073 40 296.11 -0.42898 ( 99.92%) -0.52962 ( 0.08%) -0.42906 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.892E+17 24577.232 151.354 150.701 ROT 0.233E+08 888.752 2.981 36.692 INT 0.208E+25 25465.984 154.334 187.393 TR 0.128E+29 1481.254 4.968 44.826 TOT 26947.2381 159.3026 232.2185 971.6024 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.429432E-01 0.813634E+00 0.110335E+00 0.703299E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -104.021083478737 Eh :: ::.................................................:: :: total energy -104.724382533580 Eh :: :: zero point energy 0.770690422129 Eh :: :: G(RRHO) w/o ZPVE -0.067391367286 Eh :: :: G(RRHO) contrib. 0.703299054843 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -104.724382533580 Eh | | TOTAL ENTHALPY -103.910748954116 Eh | | TOTAL FREE ENERGY -104.021083478737 Eh | | GRADIENT NORM 0.000355121857 Eh/α | | HOMO-LUMO GAP 0.498280393849 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:16.348 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.797 sec * cpu-time: 0 d, 0 h, 4 min, 43.475 sec * ratio c/w: 7.919 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.111 sec * cpu-time: 0 d, 0 h, 0 min, 0.815 sec * ratio c/w: 7.338 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.371 sec * cpu-time: 0 d, 0 h, 1 min, 53.524 sec * ratio c/w: 7.900 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.059 sec * cpu-time: 0 d, 0 h, 2 min, 47.379 sec * ratio c/w: 7.948 speedup