----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.288 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 143 : : # electrons 257 : : 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 -138.7520951 -0.138752E+03 0.584E+00 0.09 0.0 T 2 -138.1390591 0.613036E+00 0.579E+00 0.06 1.0 T 3 -140.1188780 -0.197982E+01 0.309E+00 0.23 1.0 T 4 -140.1495251 -0.306471E-01 0.182E+00 0.03 1.0 T 5 -140.1233716 0.261535E-01 0.118E+00 0.36 1.0 T 6 -140.1378498 -0.144782E-01 0.829E-01 0.20 1.0 T 7 -140.1432214 -0.537160E-02 0.608E-01 0.26 1.0 T 8 -140.1935346 -0.503132E-01 0.261E-01 0.05 1.0 T 9 -140.1991047 -0.557011E-02 0.189E-01 0.01 1.0 T 10 -140.1979349 0.116980E-02 0.192E-01 0.05 1.0 T 11 -140.1990062 -0.107128E-02 0.131E-01 0.03 1.0 T 12 -140.2017314 -0.272523E-02 0.342E-02 0.03 1.0 T 13 -140.2017942 -0.628082E-04 0.245E-02 0.03 1.0 T 14 -140.2018272 -0.329950E-04 0.110E-02 0.03 1.0 T 15 -140.2018365 -0.932931E-05 0.723E-03 0.03 1.5 T 16 -140.2018417 -0.522595E-05 0.252E-03 0.03 4.2 T 17 -140.2018420 -0.265214E-06 0.128E-03 0.03 8.2 T 18 -140.2018422 -0.187475E-06 0.587E-04 0.03 17.9 T 19 -140.2018422 -0.120034E-07 0.400E-04 0.03 26.2 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7097546 -19.3134 ... ... ... ... 123 2.0000 -0.3881035 -10.5608 124 2.0000 -0.3840858 -10.4515 125 2.0000 -0.3713009 -10.1036 126 2.0000 -0.3611262 -9.8267 127 2.0000 -0.3609064 -9.8208 128 2.0000 -0.3605503 -9.8111 129 0.5425 -0.2944141 -8.0114 (HOMO) 130 0.2893 -0.2933984 -7.9838 (LUMO) 131 0.1682 -0.2927334 -7.9657 132 -0.2749726 -7.4824 133 -0.2708935 -7.3714 134 -0.2476603 -6.7392 ... ... ... 249 1.4406163 39.2012 ------------------------------------------------------------- HL-Gap 0.0010157 Eh 0.0276 eV Fermi-level -0.3108672 Eh -8.4591 eV SCC (total) 0 d, 0 h, 0 min, 0.176 sec SCC setup ... 0 min, 0.002 sec ( 1.027%) Dispersion ... 0 min, 0.001 sec ( 0.833%) classical contributions ... 0 min, 0.000 sec ( 0.108%) integral evaluation ... 0 min, 0.008 sec ( 4.470%) iterations ... 0 min, 0.136 sec ( 77.680%) molecular gradient ... 0 min, 0.027 sec ( 15.360%) printout ... 0 min, 0.001 sec ( 0.504%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.231648105840 Eh :: :: total w/o Gsasa/hb -138.188684909902 Eh :: :: gradient norm 0.094462745650 Eh/a0 :: :: HOMO-LUMO gap 0.027638407548 eV :: ::.................................................:: :: SCC energy -140.201842210177 Eh :: :: -> isotropic ES 0.177743349494 Eh :: :: -> anisotropic ES 0.019937656670 Eh :: :: -> anisotropic XC 0.108635217702 Eh :: :: -> dispersion -0.142326687880 Eh :: :: -> Gsolv -0.085824518617 Eh :: :: -> Gelec -0.042861322680 Eh :: :: -> Gsasa -0.047487075809 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.961598797293 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000031 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : 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 9.9430980642904870E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010036 0.010111 0.010278 0.010449 0.010584 0.010700 0.010810 0.010946 0.011008 0.011156 0.011342 Highest eigenvalues 2.049807 2.059868 2.060398 2.132478 2.132897 2.141910 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.2018422 -0.140202E+03 0.244E-04 0.03 0.0 T 2 -140.2018420 0.251764E-06 0.131E-03 0.03 8.0 T 3 -140.2018422 -0.247063E-06 0.335E-04 0.03 31.3 T 4 -140.2018422 -0.883429E-08 0.998E-05 0.03 105.1 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.027 sec * total energy : -138.2316481 Eh change -0.6201560E-08 Eh gradient norm : 0.0944631 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3843408 α lambda -0.2217252E-01 maximum displ.: 0.1262017 α in ANC's #142, #46, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.3129715 -0.140313E+03 0.221E-01 0.01 0.0 T 2 -140.2846314 0.283401E-01 0.504E-01 0.21 1.0 T 3 -140.3083673 -0.237359E-01 0.229E-01 0.02 1.0 T 4 -140.3097892 -0.142190E-02 0.218E-01 0.03 1.0 T 5 -140.3093374 0.451857E-03 0.197E-01 0.03 1.0 T 6 -140.3139869 -0.464950E-02 0.100E-01 0.02 1.0 T 7 -140.3152056 -0.121876E-02 0.261E-02 0.02 1.0 T 8 -140.3152662 -0.606241E-04 0.108E-02 0.02 1.0 T 9 -140.3152708 -0.456887E-05 0.599E-03 0.02 1.7 T 10 -140.3152682 0.263957E-05 0.580E-03 0.02 1.8 T 11 -140.3152720 -0.382710E-05 0.224E-03 0.02 4.7 T 12 -140.3152723 -0.340732E-06 0.132E-03 0.02 7.9 T 13 -140.3152725 -0.175960E-06 0.394E-04 0.02 26.6 T 14 -140.3152725 0.175532E-09 0.274E-04 0.02 38.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -138.2475014 Eh change -0.1585329E-01 Eh gradient norm : 0.0429498 Eh/α predicted -0.1272662E-01 ( -19.72%) displ. norm : 0.4299456 α lambda -0.9428762E-02 maximum displ.: 0.1144660 α in ANC's #18, #82, #19, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.3823238 -0.140382E+03 0.221E-01 0.01 0.0 T 2 -140.3500581 0.322657E-01 0.548E-01 0.22 1.0 T 3 -140.3759123 -0.258542E-01 0.257E-01 0.04 1.0 T 4 -140.3789800 -0.306766E-02 0.201E-01 0.03 1.0 T 5 -140.3801316 -0.115158E-02 0.185E-01 0.04 1.0 T 6 -140.3845092 -0.437768E-02 0.833E-02 0.01 1.0 T 7 -140.3849826 -0.473398E-03 0.419E-02 0.01 1.0 T 8 -140.3851694 -0.186760E-03 0.160E-02 0.02 1.0 T 9 -140.3851657 0.374335E-05 0.152E-02 0.02 1.0 T 10 -140.3851781 -0.124218E-04 0.114E-02 0.02 1.0 T 11 -140.3851972 -0.191524E-04 0.196E-03 0.02 5.4 T 12 -140.3851968 0.407751E-06 0.207E-03 0.02 5.1 T 13 -140.3851974 -0.539265E-06 0.757E-04 0.02 13.8 T 14 -140.3851974 -0.538272E-07 0.339E-04 0.02 31.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.027 sec * total energy : -138.2533576 Eh change -0.5856225E-02 Eh gradient norm : 0.0141049 Eh/α predicted -0.5585848E-02 ( -4.62%) displ. norm : 0.3870123 α lambda -0.2651112E-02 maximum displ.: 0.1347122 α in ANC's #18, #19, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.3922105 -0.140392E+03 0.158E-01 0.00 0.0 T 2 -140.3608591 0.313514E-01 0.491E-01 0.19 1.0 T 3 -140.3908358 -0.299768E-01 0.160E-01 0.01 1.0 T 4 -140.3917642 -0.928335E-03 0.125E-01 0.02 1.0 T 5 -140.3905376 0.122661E-02 0.143E-01 0.02 1.0 T 6 -140.3936175 -0.307989E-02 0.541E-02 0.01 1.0 T 7 -140.3938080 -0.190501E-03 0.236E-02 0.01 1.0 T 8 -140.3938760 -0.680920E-04 0.477E-03 0.01 2.2 T 9 -140.3938762 -0.187098E-06 0.422E-03 0.02 2.5 T 10 -140.3938772 -0.917087E-06 0.277E-03 0.02 3.8 T 11 -140.3938778 -0.639036E-06 0.169E-03 0.02 6.2 T 12 -140.3938781 -0.310393E-06 0.708E-04 0.02 14.8 T 13 -140.3938781 -0.463810E-07 0.343E-04 0.02 30.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -138.2553674 Eh change -0.2009804E-02 Eh gradient norm : 0.0114322 Eh/α predicted -0.1524202E-02 ( -24.16%) displ. norm : 0.5913323 α lambda -0.2840411E-02 maximum displ.: 0.2884260 α in ANC's #18, #19, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.3875323 -0.140388E+03 0.208E-01 0.02 0.0 T 2 -140.3746204 0.129118E-01 0.417E-01 0.03 1.0 T 3 -140.3882104 -0.135899E-01 0.126E-01 0.02 1.0 T 4 -140.3832083 0.500204E-02 0.210E-01 0.02 1.0 T 5 -140.3894846 -0.627633E-02 0.838E-02 0.01 1.0 T 6 -140.3874596 0.202507E-02 0.132E-01 0.04 1.0 T 7 -140.3883228 -0.863243E-03 0.992E-02 0.02 1.0 T 8 -140.3899730 -0.165019E-02 0.201E-02 0.01 1.0 T 9 -140.3900319 -0.588498E-04 0.925E-03 0.01 1.1 T 10 -140.3900326 -0.757094E-06 0.649E-03 0.01 1.6 T 11 -140.3900385 -0.589519E-05 0.246E-03 0.01 4.3 T 12 -140.3900392 -0.699339E-06 0.977E-04 0.01 10.7 T 13 -140.3900392 0.411507E-08 0.815E-04 0.01 12.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.027 sec * total energy : -138.2566672 Eh change -0.1299724E-02 Eh gradient norm : 0.0130293 Eh/α predicted -0.1916816E-02 ( 47.48%) displ. norm : 0.4338451 α lambda -0.2114489E-02 maximum displ.: 0.1868321 α in ANC's #12, #16, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.3836040 -0.140384E+03 0.146E-01 0.00 0.0 T 2 -140.3497369 0.338670E-01 0.485E-01 0.18 1.0 T 3 -140.3797705 -0.300336E-01 0.184E-01 0.04 1.0 T 4 -140.3773032 0.246729E-02 0.221E-01 0.04 1.0 T 5 -140.3848603 -0.755703E-02 0.739E-02 0.02 1.0 T 6 -140.3851577 -0.297422E-03 0.307E-02 0.01 1.0 T 7 -140.3851375 0.201601E-04 0.196E-02 0.01 1.0 T 8 -140.3851807 -0.432064E-04 0.606E-03 0.01 1.7 T 9 -140.3851846 -0.392330E-05 0.282E-03 0.01 3.7 T 10 -140.3851854 -0.735114E-06 0.150E-03 0.01 7.0 T 11 -140.3851855 -0.170633E-06 0.589E-04 0.01 17.8 T 12 -140.3851856 -0.848004E-08 0.408E-04 0.01 25.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.027 sec * total energy : -138.2577238 Eh change -0.1056631E-02 Eh gradient norm : 0.0109302 Eh/α predicted -0.1256246E-02 ( 18.89%) displ. norm : 0.2416682 α lambda -0.6863133E-03 maximum displ.: 0.0961112 α in ANC's #18, #11, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.3888071 -0.140389E+03 0.560E-02 0.01 0.0 T 2 -140.3814192 0.738794E-02 0.216E-01 0.04 1.0 T 3 -140.3883458 -0.692666E-02 0.685E-02 0.01 1.0 T 4 -140.3888839 -0.538061E-03 0.378E-02 0.01 1.0 T 5 -140.3875262 0.135768E-02 0.938E-02 0.02 1.0 T 6 -140.3888887 -0.136243E-02 0.205E-02 0.01 1.0 T 7 -140.3889445 -0.557942E-04 0.418E-03 0.01 2.5 T 8 -140.3889449 -0.458368E-06 0.150E-03 0.01 7.0 T 9 -140.3889451 -0.166672E-06 0.621E-04 0.01 16.9 T 10 -140.3889451 -0.384674E-08 0.379E-04 0.01 27.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2582870 Eh change -0.5632098E-03 Eh gradient norm : 0.0056342 Eh/α predicted -0.3632010E-03 ( -35.51%) displ. norm : 0.4999020 α lambda -0.9870712E-03 maximum displ.: 0.1886178 α in ANC's #11, #18, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.3912931 -0.140391E+03 0.104E-01 0.01 0.0 T 2 -140.3774292 0.138639E-01 0.302E-01 0.06 1.0 T 3 -140.3899813 -0.125521E-01 0.119E-01 0.00 1.0 T 4 -140.3880571 0.192423E-02 0.156E-01 0.03 1.0 T 5 -140.3883840 -0.326946E-03 0.146E-01 0.03 1.0 T 6 -140.3916526 -0.326860E-02 0.254E-02 0.02 1.0 T 7 -140.3916868 -0.342422E-04 0.100E-02 0.01 1.0 T 8 -140.3916924 -0.554846E-05 0.328E-03 0.01 3.2 T 9 -140.3916934 -0.977352E-06 0.166E-03 0.01 6.3 T 10 -140.3916933 0.270249E-07 0.870E-04 0.01 12.1 T 11 -140.3916934 -0.234045E-07 0.534E-04 0.01 19.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2589732 Eh change -0.6861858E-03 Eh gradient norm : 0.0044053 Eh/α predicted -0.6168850E-03 ( -10.10%) displ. norm : 0.4246480 α lambda -0.4639325E-03 maximum displ.: 0.1680776 α in ANC's #11, #6, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.3915339 -0.140392E+03 0.796E-02 0.01 0.0 T 2 -140.3789946 0.125393E-01 0.284E-01 0.06 1.0 T 3 -140.3910700 -0.120754E-01 0.815E-02 0.01 1.0 T 4 -140.3903860 0.684019E-03 0.102E-01 0.02 1.0 T 5 -140.3888431 0.154286E-02 0.137E-01 0.03 1.0 T 6 -140.3917938 -0.295067E-02 0.131E-02 0.02 1.0 T 7 -140.3918059 -0.120757E-04 0.485E-03 0.02 2.2 T 8 -140.3918063 -0.466331E-06 0.187E-03 0.01 5.6 T 9 -140.3918067 -0.354096E-06 0.684E-04 0.01 15.3 T 10 -140.3918067 0.463444E-09 0.525E-04 0.01 20.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2593392 Eh change -0.3660371E-03 Eh gradient norm : 0.0052532 Eh/α predicted -0.2738093E-03 ( -25.20%) displ. norm : 0.4814432 α lambda -0.5087866E-03 maximum displ.: 0.1928398 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.3921791 -0.140392E+03 0.861E-02 0.01 0.0 T 2 -140.3793578 0.128213E-01 0.292E-01 0.07 1.0 T 3 -140.3915735 -0.122157E-01 0.882E-02 0.01 1.0 T 4 -140.3923394 -0.765896E-03 0.665E-02 0.02 1.0 T 5 -140.3904583 0.188101E-02 0.110E-01 0.02 1.0 T 6 -140.3922025 -0.174415E-02 0.400E-02 0.02 1.0 T 7 -140.3924475 -0.245013E-03 0.587E-03 0.02 1.8 T 8 -140.3924476 -0.593367E-07 0.234E-03 0.02 4.5 T 9 -140.3924479 -0.331968E-06 0.142E-03 0.02 7.4 T 10 -140.3924480 -0.596942E-07 0.635E-04 0.02 16.5 T 11 -140.3924480 -0.114228E-07 0.307E-04 0.02 34.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -138.2597591 Eh change -0.4199013E-03 Eh gradient norm : 0.0051535 Eh/α predicted -0.3133635E-03 ( -25.37%) displ. norm : 0.5284835 α lambda -0.5553729E-03 maximum displ.: 0.2313030 α in ANC's #13, #6, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.3919775 -0.140392E+03 0.977E-02 0.01 0.0 T 2 -140.3777506 0.142269E-01 0.317E-01 0.08 1.0 T 3 -140.3907698 -0.130192E-01 0.112E-01 0.01 1.0 T 4 -140.3887545 0.201530E-02 0.158E-01 0.04 1.0 T 5 -140.3898988 -0.114433E-02 0.132E-01 0.03 1.0 T 6 -140.3922478 -0.234900E-02 0.229E-02 0.02 1.0 T 7 -140.3923012 -0.533915E-04 0.680E-03 0.02 1.5 T 8 -140.3923021 -0.841519E-06 0.237E-03 0.02 4.4 T 9 -140.3923022 -0.173618E-06 0.158E-03 0.02 6.6 T 10 -140.3923023 -0.100866E-06 0.821E-04 0.02 12.8 T 11 -140.3923023 -0.177306E-07 0.421E-04 0.02 24.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2601976 Eh change -0.4384488E-03 Eh gradient norm : 0.0043213 Eh/α predicted -0.3552489E-03 ( -18.98%) displ. norm : 0.4904542 α lambda -0.4249424E-03 maximum displ.: 0.2249648 α in ANC's #6, #13, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.3914266 -0.140391E+03 0.963E-02 0.01 0.0 T 2 -140.3785379 0.128887E-01 0.309E-01 0.07 1.0 T 3 -140.3901425 -0.116046E-01 0.114E-01 0.01 1.0 T 4 -140.3878219 0.232059E-02 0.163E-01 0.04 1.0 T 5 -140.3901355 -0.231354E-02 0.114E-01 0.03 1.0 T 6 -140.3916977 -0.156226E-02 0.252E-02 0.02 1.0 T 7 -140.3917620 -0.642506E-04 0.725E-03 0.02 1.4 T 8 -140.3917634 -0.139477E-05 0.226E-03 0.02 4.6 T 9 -140.3917636 -0.199272E-06 0.142E-03 0.02 7.4 T 10 -140.3917637 -0.781851E-07 0.807E-04 0.02 13.0 T 11 -140.3917637 -0.194830E-07 0.373E-04 0.02 28.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2605261 Eh change -0.3285107E-03 Eh gradient norm : 0.0042949 Eh/α predicted -0.2635806E-03 ( -19.76%) displ. norm : 0.4346055 α lambda -0.3109845E-03 maximum displ.: 0.2111755 α in ANC's #6, #13, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.3911626 -0.140391E+03 0.920E-02 0.01 0.0 T 2 -140.3787829 0.123797E-01 0.305E-01 0.06 1.0 T 3 -140.3901887 -0.114058E-01 0.104E-01 0.01 1.0 T 4 -140.3879454 0.224336E-02 0.154E-01 0.04 1.0 T 5 -140.3902823 -0.233690E-02 0.103E-01 0.02 1.0 T 6 -140.3914697 -0.118741E-02 0.235E-02 0.02 1.0 T 7 -140.3915270 -0.573436E-04 0.640E-03 0.02 1.6 T 8 -140.3915277 -0.724215E-06 0.185E-03 0.02 5.7 T 9 -140.3915278 -0.676217E-07 0.127E-03 0.02 8.3 T 10 -140.3915279 -0.790332E-07 0.683E-04 0.02 15.4 T 11 -140.3915279 -0.120195E-07 0.314E-04 0.02 33.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -138.2607649 Eh change -0.2387900E-03 Eh gradient norm : 0.0042376 Eh/α predicted -0.1848638E-03 ( -22.58%) displ. norm : 0.3726996 α lambda -0.2585846E-03 maximum displ.: 0.1893690 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.3922480 -0.140392E+03 0.809E-02 0.01 0.0 T 2 -140.3832796 0.896843E-02 0.261E-01 0.05 1.0 T 3 -140.3917265 -0.844695E-02 0.847E-02 0.01 1.0 T 4 -140.3909247 0.801854E-03 0.109E-01 0.03 1.0 T 5 -140.3894921 0.143253E-02 0.142E-01 0.03 1.0 T 6 -140.3924706 -0.297852E-02 0.194E-02 0.02 1.0 T 7 -140.3925106 -0.399997E-04 0.522E-03 0.02 2.0 T 8 -140.3925113 -0.613504E-06 0.209E-03 0.02 5.0 T 9 -140.3925117 -0.408211E-06 0.957E-04 0.02 11.0 T 10 -140.3925117 -0.339832E-07 0.484E-04 0.02 21.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2609641 Eh change -0.1992414E-03 Eh gradient norm : 0.0039142 Eh/α predicted -0.1472549E-03 ( -26.09%) displ. norm : 0.3526115 α lambda -0.2210563E-03 maximum displ.: 0.1829234 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.3931446 -0.140393E+03 0.775E-02 0.01 0.0 T 2 -140.3852196 0.792498E-02 0.244E-01 0.05 1.0 T 3 -140.3927432 -0.752360E-02 0.782E-02 0.01 1.0 T 4 -140.3925637 0.179484E-03 0.888E-02 0.02 1.0 T 5 -140.3892020 0.336169E-02 0.162E-01 0.04 1.0 T 6 -140.3933267 -0.412463E-02 0.202E-02 0.02 1.0 T 7 -140.3933710 -0.443527E-04 0.602E-03 0.02 1.7 T 8 -140.3933737 -0.267312E-05 0.259E-03 0.02 4.0 T 9 -140.3933745 -0.830539E-06 0.827E-04 0.02 12.7 T 10 -140.3933745 -0.543952E-08 0.507E-04 0.02 20.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2611250 Eh change -0.1608515E-03 Eh gradient norm : 0.0037694 Eh/α predicted -0.1242773E-03 ( -22.74%) displ. norm : 0.2619150 α lambda -0.1456849E-03 maximum displ.: 0.1290694 α in ANC's #6, #2, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.3946126 -0.140395E+03 0.521E-02 0.01 0.0 T 2 -140.3921882 0.242442E-02 0.136E-01 0.03 1.0 T 3 -140.3940740 -0.188577E-02 0.703E-02 0.01 1.0 T 4 -140.3940331 0.408488E-04 0.704E-02 0.02 1.0 T 5 -140.3932046 0.828500E-03 0.973E-02 0.03 1.0 T 6 -140.3946592 -0.145460E-02 0.160E-02 0.01 1.0 T 7 -140.3946753 -0.160725E-04 0.385E-03 0.02 2.7 T 8 -140.3946764 -0.113042E-05 0.109E-03 0.02 9.6 T 9 -140.3946765 -0.708966E-07 0.554E-04 0.02 18.9 T 10 -140.3946765 -0.625937E-08 0.351E-04 0.02 29.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2612314 Eh change -0.1064682E-03 Eh gradient norm : 0.0030973 Eh/α predicted -0.7783978E-04 ( -26.89%) displ. norm : 0.2586504 α lambda -0.1229014E-03 maximum displ.: 0.1193851 α in ANC's #6, #2, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.3942562 -0.140394E+03 0.510E-02 0.01 0.0 T 2 -140.3920984 0.215779E-02 0.128E-01 0.03 1.0 T 3 -140.3937493 -0.165089E-02 0.679E-02 0.01 1.0 T 4 -140.3941968 -0.447524E-03 0.403E-02 0.02 1.0 T 5 -140.3922266 0.197026E-02 0.112E-01 0.03 1.0 T 6 -140.3942569 -0.203035E-02 0.217E-02 0.02 1.0 T 7 -140.3943076 -0.506519E-04 0.411E-03 0.02 2.6 T 8 -140.3943088 -0.118306E-05 0.108E-03 0.02 9.7 T 9 -140.3943088 -0.363488E-07 0.463E-04 0.02 22.6 T 10 -140.3943088 -0.725436E-09 0.383E-04 0.02 27.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -138.2613219 Eh change -0.9045247E-04 Eh gradient norm : 0.0025204 Eh/α predicted -0.6556249E-04 ( -27.52%) displ. norm : 0.2469101 α lambda -0.1048258E-03 maximum displ.: 0.1141652 α in ANC's #2, #6, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.3945326 -0.140395E+03 0.446E-02 0.01 0.0 T 2 -140.3938411 0.691544E-03 0.791E-02 0.03 1.0 T 3 -140.3937374 0.103686E-03 0.752E-02 0.01 1.0 T 4 -140.3940644 -0.326978E-03 0.592E-02 0.02 1.0 T 5 -140.3938677 0.196667E-03 0.677E-02 0.02 1.0 T 6 -140.3945409 -0.673192E-03 0.129E-02 0.02 1.0 T 7 -140.3945522 -0.112849E-04 0.328E-03 0.02 3.2 T 8 -140.3945527 -0.476084E-06 0.993E-04 0.02 10.6 T 9 -140.3945527 -0.263830E-07 0.694E-04 0.02 15.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2613977 Eh change -0.7579590E-04 Eh gradient norm : 0.0029253 Eh/α predicted -0.5560920E-04 ( -26.63%) displ. norm : 0.2330982 α lambda -0.8534329E-04 maximum displ.: 0.1141693 α in ANC's #2, #5, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.3938819 -0.140394E+03 0.419E-02 0.02 0.0 T 2 -140.3936487 0.233231E-03 0.522E-02 0.02 1.0 T 3 -140.3929333 0.715335E-03 0.825E-02 0.02 1.0 T 4 -140.3934348 -0.501472E-03 0.573E-02 0.02 1.0 T 5 -140.3928378 0.597018E-03 0.815E-02 0.03 1.0 T 6 -140.3938806 -0.104282E-02 0.123E-02 0.02 1.0 T 7 -140.3938917 -0.110439E-04 0.285E-03 0.02 3.7 T 8 -140.3938919 -0.277904E-06 0.108E-03 0.02 9.7 T 9 -140.3938920 -0.800837E-07 0.588E-04 0.02 17.8 T 10 -140.3938920 0.648754E-09 0.336E-04 0.02 31.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2614609 Eh change -0.6324086E-04 Eh gradient norm : 0.0030414 Eh/α predicted -0.4499526E-04 ( -28.85%) displ. norm : 0.2289381 α lambda -0.8309247E-04 maximum displ.: 0.1165566 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.3936781 -0.140394E+03 0.403E-02 0.02 0.0 T 2 -140.3935975 0.806080E-04 0.370E-02 0.01 1.0 T 3 -140.3918171 0.178041E-02 0.109E-01 0.03 1.0 T 4 -140.3935168 -0.169970E-02 0.424E-02 0.01 1.0 T 5 -140.3936729 -0.156115E-03 0.125E-02 0.02 1.0 T 6 -140.3936595 0.134603E-04 0.125E-02 0.02 1.0 T 7 -140.3936821 -0.226136E-04 0.250E-03 0.02 4.2 T 8 -140.3936823 -0.248881E-06 0.110E-03 0.02 9.6 T 9 -140.3936824 -0.117524E-06 0.587E-04 0.02 17.9 T 10 -140.3936824 0.600409E-08 0.321E-04 0.02 32.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2615212 Eh change -0.6031240E-04 Eh gradient norm : 0.0029891 Eh/α predicted -0.4372799E-04 ( -27.50%) displ. norm : 0.2328230 α lambda -0.7755298E-04 maximum displ.: 0.1238501 α in ANC's #2, #5, #1, ... * RMSD in coord.: 0.5567815 α energy gain -0.2987313E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9568074511603329E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010194 0.010381 0.010621 0.010654 0.010820 0.010969 0.011149 0.011322 0.011345 0.011429 Highest eigenvalues 2.144302 2.148400 2.155656 2.253007 2.257096 2.259633 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.3937174 -0.140394E+03 0.419E-02 0.02 0.0 T 2 -140.3921546 0.156279E-02 0.100E-01 0.02 1.0 T 3 -140.3928097 -0.655126E-03 0.785E-02 0.03 1.0 T 4 -140.3932313 -0.421621E-03 0.647E-02 0.02 1.0 T 5 -140.3933787 -0.147361E-03 0.539E-02 0.01 1.0 T 6 -140.3937382 -0.359469E-03 0.690E-03 0.02 1.5 T 7 -140.3937390 -0.795405E-06 0.220E-03 0.02 4.8 T 8 -140.3937391 -0.138172E-06 0.922E-04 0.02 11.4 T 9 -140.3937392 -0.549814E-07 0.551E-04 0.02 19.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2615757 Eh change -0.5449525E-04 Eh gradient norm : 0.0022409 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0412824 α lambda -0.5020122E-05 maximum displ.: 0.0148004 α in ANC's #2, #20, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.3943430 -0.140394E+03 0.124E-02 0.02 0.0 T 2 -140.3942424 0.100583E-03 0.274E-02 0.02 1.0 T 3 -140.3942947 -0.523361E-04 0.196E-02 0.02 1.0 T 4 -140.3942688 0.259825E-04 0.222E-02 0.02 1.0 T 5 -140.3943120 -0.432108E-04 0.154E-02 0.01 1.0 T 6 -140.3943451 -0.331453E-04 0.281E-03 0.02 3.7 T 7 -140.3943458 -0.723101E-06 0.119E-03 0.02 8.8 T 8 -140.3943459 -0.366726E-07 0.263E-04 0.02 39.8 T 9 -140.3943459 -0.222201E-09 0.171E-04 0.02 61.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2615997 Eh change -0.2396566E-04 Eh gradient norm : 0.0012459 Eh/α predicted -0.1747537E-04 ( -27.08%) displ. norm : 0.1697379 α lambda -0.6642005E-04 maximum displ.: 0.0686456 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.3957458 -0.140396E+03 0.517E-02 0.02 0.0 T 2 -140.3888394 0.690647E-02 0.212E-01 0.04 1.0 T 3 -140.3952538 -0.641444E-02 0.663E-02 0.03 1.0 T 4 -140.3952166 0.371875E-04 0.681E-02 0.01 1.0 T 5 -140.3957652 -0.548594E-03 0.355E-02 0.02 1.0 T 6 -140.3958718 -0.106598E-03 0.150E-02 0.02 1.0 T 7 -140.3958820 -0.102366E-04 0.498E-03 0.02 2.1 T 8 -140.3958833 -0.128534E-05 0.144E-03 0.02 7.3 T 9 -140.3958835 -0.142404E-06 0.839E-04 0.02 12.5 T 10 -140.3958835 -0.775363E-07 0.378E-04 0.02 27.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2615897 Eh change 0.9992852E-05 Eh gradient norm : 0.0041926 Eh/α predicted -0.3363597E-04 (-436.60%) displ. norm : 0.0304909 α lambda -0.6785680E-04 maximum displ.: 0.0103638 α in ANC's #11, #9, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.3952645 -0.140395E+03 0.184E-02 0.02 0.0 T 2 -140.3934169 0.184765E-02 0.110E-01 0.03 1.0 T 3 -140.3952138 -0.179687E-02 0.232E-02 0.01 1.0 T 4 -140.3952034 0.103966E-04 0.242E-02 0.02 1.0 T 5 -140.3952825 -0.790900E-04 0.130E-02 0.02 1.0 T 6 -140.3952913 -0.886365E-05 0.306E-03 0.02 3.4 T 7 -140.3952916 -0.248492E-06 0.207E-03 0.02 5.1 T 8 -140.3952917 -0.103978E-06 0.355E-04 0.02 29.5 T 9 -140.3952917 -0.437169E-08 0.226E-04 0.02 46.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -138.2616344 Eh change -0.4464661E-04 Eh gradient norm : 0.0021185 Eh/α predicted -0.3396038E-04 ( -23.94%) displ. norm : 0.0353996 α lambda -0.2775619E-04 maximum displ.: 0.0124244 α in ANC's #2, #28, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.3945028 -0.140395E+03 0.129E-02 0.02 0.0 T 2 -140.3939538 0.548958E-03 0.606E-02 0.02 1.0 T 3 -140.3944700 -0.516192E-03 0.171E-02 0.01 1.0 T 4 -140.3944766 -0.653341E-05 0.159E-02 0.02 1.0 T 5 -140.3944806 -0.404751E-05 0.152E-02 0.01 1.0 T 6 -140.3945101 -0.295155E-04 0.292E-03 0.02 3.6 T 7 -140.3945104 -0.266606E-06 0.133E-03 0.02 7.9 T 8 -140.3945104 -0.209406E-07 0.287E-04 0.02 36.5 T 9 -140.3945104 0.467310E-09 0.235E-04 0.02 44.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -138.2616518 Eh change -0.1740725E-04 Eh gradient norm : 0.0005754 Eh/α predicted -0.1389731E-04 ( -20.16%) displ. norm : 0.0775704 α lambda -0.1245697E-04 maximum displ.: 0.0434582 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.3941965 -0.140394E+03 0.125E-02 0.02 0.0 T 2 -140.3941915 0.501438E-05 0.164E-02 0.02 1.0 T 3 -140.3941611 0.304222E-04 0.159E-02 0.01 1.0 T 4 -140.3940911 0.699409E-04 0.259E-02 0.02 1.0 T 5 -140.3941913 -0.100180E-03 0.781E-03 0.02 1.3 T 6 -140.3941862 0.508658E-05 0.871E-03 0.02 1.2 T 7 -140.3941972 -0.109705E-04 0.110E-03 0.02 9.5 T 8 -140.3941972 -0.625582E-07 0.252E-04 0.02 41.5 T 9 -140.3941972 -0.235900E-09 0.231E-04 0.02 45.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2616668 Eh change -0.1506950E-04 Eh gradient norm : 0.0010177 Eh/α predicted -0.6245528E-05 ( -58.56%) displ. norm : 0.1579468 α lambda -0.2171376E-04 maximum displ.: 0.0864174 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.3941405 -0.140394E+03 0.238E-02 0.02 0.0 T 2 -140.3936258 0.514672E-03 0.602E-02 0.02 1.0 T 3 -140.3937349 -0.109035E-03 0.529E-02 0.02 1.0 T 4 -140.3940881 -0.353268E-03 0.225E-02 0.01 1.0 T 5 -140.3938970 0.191151E-03 0.421E-02 0.02 1.0 T 6 -140.3941478 -0.250796E-03 0.556E-03 0.01 1.9 T 7 -140.3941489 -0.110756E-05 0.136E-03 0.02 7.7 T 8 -140.3941490 -0.147522E-06 0.408E-04 0.02 25.7 T 9 -140.3941490 0.369795E-08 0.344E-04 0.02 30.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2616949 Eh change -0.2808451E-04 Eh gradient norm : 0.0011221 Eh/α predicted -0.1098752E-04 ( -60.88%) displ. norm : 0.2715728 α lambda -0.3148076E-04 maximum displ.: 0.1488488 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.3941274 -0.140394E+03 0.398E-02 0.02 0.0 T 2 -140.3925826 0.154478E-02 0.103E-01 0.02 1.0 T 3 -140.3931279 -0.545343E-03 0.835E-02 0.03 1.0 T 4 -140.3939481 -0.820157E-03 0.403E-02 0.01 1.0 T 5 -140.3934680 0.480083E-03 0.696E-02 0.02 1.0 T 6 -140.3941512 -0.683168E-03 0.643E-03 0.01 1.6 T 7 -140.3941531 -0.193284E-05 0.216E-03 0.01 4.9 T 8 -140.3941534 -0.305007E-06 0.695E-04 0.01 15.1 T 9 -140.3941534 -0.223790E-08 0.438E-04 0.01 23.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2617350 Eh change -0.4012819E-04 Eh gradient norm : 0.0007984 Eh/α predicted -0.1626093E-04 ( -59.48%) displ. norm : 0.3667554 α lambda -0.3584597E-04 maximum displ.: 0.2038359 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.3939463 -0.140394E+03 0.510E-02 0.01 0.0 T 2 -140.3915493 0.239695E-02 0.129E-01 0.02 1.0 T 3 -140.3925654 -0.101607E-02 0.995E-02 0.03 1.0 T 4 -140.3934364 -0.871023E-03 0.632E-02 0.01 1.0 T 5 -140.3929999 0.436500E-03 0.843E-02 0.03 1.0 T 6 -140.3939875 -0.987561E-03 0.808E-03 0.01 1.3 T 7 -140.3939917 -0.422194E-05 0.311E-03 0.01 3.4 T 8 -140.3939924 -0.722656E-06 0.863E-04 0.01 12.1 T 9 -140.3939925 -0.209801E-07 0.460E-04 0.01 22.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -138.2617789 Eh change -0.4384490E-04 Eh gradient norm : 0.0007527 Eh/α predicted -0.1899585E-04 ( -56.67%) displ. norm : 0.3309003 α lambda -0.2830625E-04 maximum displ.: 0.1877875 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.3941788 -0.140394E+03 0.433E-02 0.01 0.0 T 2 -140.3924309 0.174792E-02 0.110E-01 0.02 1.0 T 3 -140.3933551 -0.924222E-03 0.780E-02 0.02 1.0 T 4 -140.3935644 -0.209261E-03 0.662E-02 0.01 1.0 T 5 -140.3936207 -0.562583E-04 0.658E-02 0.02 1.0 T 6 -140.3942096 -0.588946E-03 0.619E-03 0.01 1.7 T 7 -140.3942122 -0.261704E-05 0.248E-03 0.01 4.2 T 8 -140.3942126 -0.340657E-06 0.741E-04 0.01 14.1 T 9 -140.3942126 -0.189879E-07 0.383E-04 0.01 27.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2618145 Eh change -0.3560544E-04 Eh gradient norm : 0.0007437 Eh/α predicted -0.1484492E-04 ( -58.31%) displ. norm : 0.3609513 α lambda -0.3243222E-04 maximum displ.: 0.2075957 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.3943933 -0.140394E+03 0.434E-02 0.01 0.0 T 2 -140.3929563 0.143704E-02 0.102E-01 0.02 1.0 T 3 -140.3938254 -0.869156E-03 0.673E-02 0.02 1.0 T 4 -140.3933895 0.435933E-03 0.820E-02 0.01 1.0 T 5 -140.3937473 -0.357812E-03 0.688E-02 0.02 1.0 T 6 -140.3944213 -0.674009E-03 0.618E-03 0.01 1.7 T 7 -140.3944240 -0.265019E-05 0.250E-03 0.01 4.2 T 8 -140.3944242 -0.243740E-06 0.794E-04 0.01 13.2 T 9 -140.3944243 -0.225999E-07 0.451E-04 0.01 23.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2618578 Eh change -0.4330928E-04 Eh gradient norm : 0.0006999 Eh/α predicted -0.1715626E-04 ( -60.39%) displ. norm : 0.5504431 α lambda -0.5166744E-04 maximum displ.: 0.3177712 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.3941285 -0.140394E+03 0.650E-02 0.01 0.0 T 2 -140.3909195 0.320902E-02 0.154E-01 0.02 1.0 T 3 -140.3932042 -0.228471E-02 0.896E-02 0.02 1.0 T 4 -140.3925726 0.631642E-03 0.105E-01 0.01 1.0 T 5 -140.3920334 0.539135E-03 0.119E-01 0.03 1.0 T 6 -140.3941921 -0.215863E-02 0.874E-03 0.01 1.2 T 7 -140.3941984 -0.628631E-05 0.339E-03 0.01 3.1 T 8 -140.3941987 -0.350781E-06 0.128E-03 0.01 8.2 T 9 -140.3941988 -0.404500E-07 0.780E-04 0.01 13.4 T 10 -140.3941988 -0.298010E-08 0.449E-04 0.01 23.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2619238 Eh change -0.6596963E-04 Eh gradient norm : 0.0009237 Eh/α predicted -0.2931344E-04 ( -55.57%) displ. norm : 0.6207390 α lambda -0.5324723E-04 maximum displ.: 0.3607343 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.3937593 -0.140394E+03 0.708E-02 0.01 0.0 T 2 -140.3905932 0.316609E-02 0.154E-01 0.01 1.0 T 3 -140.3915661 -0.972911E-03 0.128E-01 0.03 1.0 T 4 -140.3916805 -0.114472E-03 0.119E-01 0.02 1.0 T 5 -140.3919605 -0.279993E-03 0.114E-01 0.03 1.0 T 6 -140.3938142 -0.185368E-02 0.116E-02 0.01 1.0 T 7 -140.3938262 -0.120262E-04 0.452E-03 0.01 2.3 T 8 -140.3938274 -0.114712E-05 0.148E-03 0.01 7.1 T 9 -140.3938275 -0.807508E-07 0.100E-03 0.01 10.5 T 10 -140.3938275 0.104956E-08 0.528E-04 0.01 19.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2619900 Eh change -0.6623201E-04 Eh gradient norm : 0.0011921 Eh/α predicted -0.3118543E-04 ( -52.91%) displ. norm : 0.6060613 α lambda -0.5007554E-04 maximum displ.: 0.3539478 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.3940164 -0.140394E+03 0.678E-02 0.01 0.0 T 2 -140.3909447 0.307166E-02 0.148E-01 0.01 1.0 T 3 -140.3906797 0.265074E-03 0.151E-01 0.04 1.0 T 4 -140.3931425 -0.246288E-02 0.837E-02 0.01 1.0 T 5 -140.3919028 0.123970E-02 0.123E-01 0.03 1.0 T 6 -140.3940585 -0.215566E-02 0.124E-02 0.01 1.0 T 7 -140.3940718 -0.133323E-04 0.468E-03 0.01 2.2 T 8 -140.3940733 -0.150892E-05 0.134E-03 0.01 7.8 T 9 -140.3940734 -0.519105E-07 0.102E-03 0.01 10.3 T 10 -140.3940734 -0.254067E-08 0.492E-04 0.01 21.3 T 11 -140.3940734 -0.134975E-07 0.267E-04 0.01 39.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2620563 Eh change -0.6631751E-04 Eh gradient norm : 0.0011844 Eh/α predicted -0.2912836E-04 ( -56.08%) displ. norm : 0.6799742 α lambda -0.6001244E-04 maximum displ.: 0.3982822 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.3940623 -0.140394E+03 0.756E-02 0.01 0.0 T 2 -140.3880395 0.602284E-02 0.200E-01 0.03 1.0 T 3 -140.3904678 -0.242828E-02 0.158E-01 0.04 1.0 T 4 -140.3938145 -0.334671E-02 0.615E-02 0.01 1.0 T 5 -140.3902265 0.358794E-02 0.165E-01 0.03 1.0 T 6 -140.3941401 -0.391359E-02 0.125E-02 0.01 1.0 T 7 -140.3941504 -0.102754E-04 0.380E-03 0.01 2.8 T 8 -140.3941507 -0.257564E-06 0.150E-03 0.01 7.0 T 9 -140.3941507 -0.832395E-07 0.111E-03 0.01 9.5 T 10 -140.3941508 -0.243220E-07 0.466E-04 0.01 22.5 T 11 -140.3941508 -0.868053E-08 0.273E-04 0.01 38.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2621349 Eh change -0.7861424E-04 Eh gradient norm : 0.0012103 Eh/α predicted -0.3617768E-04 ( -53.98%) displ. norm : 0.7173280 α lambda -0.6533705E-04 maximum displ.: 0.4208516 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.3938433 -0.140394E+03 0.776E-02 0.01 0.0 T 2 -140.3879917 0.585150E-02 0.198E-01 0.03 1.0 T 3 -140.3897478 -0.175609E-02 0.168E-01 0.04 1.0 T 4 -140.3938105 -0.406265E-02 0.513E-02 0.01 1.0 T 5 -140.3903832 0.342735E-02 0.155E-01 0.03 1.0 T 6 -140.3939027 -0.351959E-02 0.166E-02 0.01 1.0 T 7 -140.3939205 -0.177633E-04 0.395E-03 0.01 2.7 T 8 -140.3939211 -0.582235E-06 0.190E-03 0.01 5.5 T 9 -140.3939213 -0.266089E-06 0.101E-03 0.01 10.4 T 10 -140.3939214 -0.555801E-08 0.452E-04 0.01 23.2 T 11 -140.3939214 -0.496445E-08 0.254E-04 0.01 41.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2622167 Eh change -0.8174739E-04 Eh gradient norm : 0.0011967 Eh/α predicted -0.4014415E-04 ( -50.89%) displ. norm : 0.6400261 α lambda -0.5691234E-04 maximum displ.: 0.3744568 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.3944605 -0.140394E+03 0.701E-02 0.01 0.0 T 2 -140.3847248 0.973569E-02 0.249E-01 0.05 1.0 T 3 -140.3930391 -0.831427E-02 0.108E-01 0.03 1.0 T 4 -140.3945492 -0.151012E-02 0.423E-02 0.01 1.0 T 5 -140.3938444 0.704798E-03 0.725E-02 0.01 1.0 T 6 -140.3944986 -0.654208E-03 0.243E-02 0.01 1.0 T 7 -140.3945738 -0.751918E-04 0.340E-03 0.01 3.1 T 8 -140.3945741 -0.274158E-06 0.154E-03 0.01 6.8 T 9 -140.3945742 -0.171527E-06 0.910E-04 0.01 11.5 T 10 -140.3945743 -0.734039E-08 0.381E-04 0.01 27.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2622893 Eh change -0.7261216E-04 Eh gradient norm : 0.0011760 Eh/α predicted -0.3363863E-04 ( -53.67%) displ. norm : 0.8338085 α lambda -0.7320799E-04 maximum displ.: 0.4852346 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.3926886 -0.140393E+03 0.882E-02 0.01 0.0 T 2 -140.3855484 0.714024E-02 0.220E-01 0.04 1.0 T 3 -140.3876931 -0.214468E-02 0.185E-01 0.03 1.0 T 4 -140.3927308 -0.503772E-02 0.558E-02 0.01 1.0 T 5 -140.3913918 0.133900E-02 0.100E-01 0.01 1.0 T 6 -140.3926837 -0.129194E-02 0.292E-02 0.01 1.0 T 7 -140.3927796 -0.959023E-04 0.618E-03 0.01 1.7 T 8 -140.3927830 -0.333136E-05 0.227E-03 0.01 4.6 T 9 -140.3927834 -0.440346E-06 0.111E-03 0.01 9.4 T 10 -140.3927835 -0.327388E-07 0.481E-04 0.01 21.8 T 11 -140.3927835 -0.193342E-08 0.256E-04 0.01 41.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2623801 Eh change -0.9078305E-04 Eh gradient norm : 0.0017988 Eh/α predicted -0.4791685E-04 ( -47.22%) displ. norm : 0.7517193 α lambda -0.7834456E-04 maximum displ.: 0.4264605 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.3946242 -0.140395E+03 0.806E-02 0.01 0.0 T 2 -140.3811642 0.134600E-01 0.294E-01 0.06 1.0 T 3 -140.3936820 -0.125178E-01 0.984E-02 0.01 1.0 T 4 -140.3938558 -0.173859E-03 0.907E-02 0.01 1.0 T 5 -140.3918860 0.196984E-02 0.146E-01 0.01 1.0 T 6 -140.3947675 -0.288151E-02 0.202E-02 0.01 1.0 T 7 -140.3948012 -0.336660E-04 0.707E-03 0.01 1.5 T 8 -140.3948057 -0.452936E-05 0.189E-03 0.01 5.6 T 9 -140.3948060 -0.280035E-06 0.104E-03 0.01 10.1 T 10 -140.3948060 -0.747787E-08 0.500E-04 0.01 21.0 T 11 -140.3948060 -0.771843E-08 0.266E-04 0.01 39.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -138.2624650 Eh change -0.8497063E-04 Eh gradient norm : 0.0017880 Eh/α predicted -0.4901495E-04 ( -42.32%) displ. norm : 0.6682410 α lambda -0.5695313E-04 maximum displ.: 0.3801994 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.3922313 -0.140392E+03 0.695E-02 0.00 0.0 T 2 -140.3890518 0.317951E-02 0.155E-01 0.02 1.0 T 3 -140.3907193 -0.166757E-02 0.110E-01 0.01 1.0 T 4 -140.3914707 -0.751357E-03 0.823E-02 0.02 1.0 T 5 -140.3880445 0.342616E-02 0.163E-01 0.02 1.0 T 6 -140.3922771 -0.423252E-02 0.133E-02 0.00 1.0 T 7 -140.3922849 -0.781533E-05 0.540E-03 0.00 1.9 T 8 -140.3922879 -0.299309E-05 0.156E-03 0.00 6.7 T 9 -140.3922880 -0.141917E-06 0.110E-03 0.00 9.6 T 10 -140.3922881 -0.493839E-07 0.364E-04 0.00 28.8 T 11 -140.3922881 0.120929E-08 0.254E-04 0.00 41.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -138.2625228 Eh change -0.5778206E-04 Eh gradient norm : 0.0024631 Eh/α predicted -0.3413410E-04 ( -40.93%) displ. norm : 0.3066112 α lambda -0.6775444E-04 maximum displ.: 0.1687168 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -140.3946853 -0.140395E+03 0.373E-02 0.01 0.0 T 2 -140.3900270 0.465835E-02 0.172E-01 0.02 1.0 T 3 -140.3946410 -0.461403E-02 0.335E-02 0.01 1.0 T 4 -140.3937474 0.893609E-03 0.826E-02 0.01 1.0 T 5 -140.3947043 -0.956943E-03 0.284E-02 0.00 1.0 T 6 -140.3947485 -0.441304E-04 0.462E-03 0.00 2.3 T 7 -140.3947513 -0.281011E-05 0.116E-03 0.00 9.1 T 8 -140.3947514 -0.125014E-06 0.638E-04 0.00 16.4 T 9 -140.3947514 -0.391628E-08 0.242E-04 0.00 43.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2625745 Eh change -0.5165267E-04 Eh gradient norm : 0.0018407 Eh/α predicted -0.3706337E-04 ( -28.25%) displ. norm : 0.5790083 α lambda -0.7309323E-04 maximum displ.: 0.3183161 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -140.3955434 -0.140396E+03 0.745E-02 0.00 0.0 T 2 -140.3826418 0.129017E-01 0.298E-01 0.05 1.0 T 3 -140.3953227 -0.126810E-01 0.714E-02 0.00 1.0 T 4 -140.3942814 0.104130E-02 0.100E-01 0.02 1.0 T 5 -140.3921894 0.209206E-02 0.151E-01 0.03 1.0 T 6 -140.3957669 -0.357756E-02 0.638E-03 0.00 1.6 T 7 -140.3957676 -0.679154E-06 0.438E-03 0.00 2.4 T 8 -140.3957680 -0.414072E-06 0.160E-03 0.00 6.6 T 9 -140.3957682 -0.204393E-06 0.571E-04 0.00 18.4 T 10 -140.3957683 -0.134314E-07 0.365E-04 0.00 28.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -138.2626457 Eh change -0.7117629E-04 Eh gradient norm : 0.0021846 Eh/α predicted -0.4199625E-04 ( -41.00%) displ. norm : 0.2910199 α lambda -0.5175565E-04 maximum displ.: 0.1599404 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.8989734 α energy gain -0.1124421E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0037221574887994E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010157 0.010303 0.010478 0.010641 0.010733 0.010852 0.011161 0.011240 0.011344 0.011623 0.011807 Highest eigenvalues 2.146655 2.148373 2.157705 2.253608 2.259984 2.261035 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -140.3952902 -0.140395E+03 0.363E-02 0.00 0.0 T 2 -140.3923441 0.294608E-02 0.140E-01 0.01 1.0 T 3 -140.3951093 -0.276521E-02 0.428E-02 0.01 1.0 T 4 -140.3944105 0.698873E-03 0.777E-02 0.01 1.0 T 5 -140.3952299 -0.819421E-03 0.333E-02 0.00 1.0 T 6 -140.3953331 -0.103206E-03 0.640E-03 0.00 1.6 T 7 -140.3953355 -0.243119E-05 0.195E-03 0.00 5.4 T 8 -140.3953356 -0.740399E-07 0.596E-04 0.00 17.6 T 9 -140.3953356 -0.131352E-07 0.402E-04 0.00 26.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2626883 Eh change -0.4263708E-04 Eh gradient norm : 0.0015574 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0585386 α lambda -0.2619422E-04 maximum displ.: 0.0239172 α in ANC's #3, #15, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -140.3954271 -0.140395E+03 0.312E-02 0.01 0.0 T 2 -140.3836970 0.117301E-01 0.268E-01 0.06 1.0 T 3 -140.3955296 -0.118326E-01 0.171E-02 0.00 1.0 T 4 -140.3954831 0.464661E-04 0.232E-02 0.00 1.0 T 5 -140.3955549 -0.717837E-04 0.125E-02 0.00 1.0 T 6 -140.3955572 -0.232961E-05 0.625E-03 0.00 1.7 T 7 -140.3955627 -0.552357E-05 0.219E-03 0.00 4.8 T 8 -140.3955628 -0.593200E-07 0.842E-04 0.00 12.5 T 9 -140.3955629 -0.585408E-07 0.264E-04 0.00 39.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2627068 Eh change -0.1848751E-04 Eh gradient norm : 0.0015267 Eh/α predicted -0.1312347E-04 ( -29.01%) displ. norm : 0.1491847 α lambda -0.5455534E-04 maximum displ.: 0.0685343 α in ANC's #3, #7, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -140.3958864 -0.140396E+03 0.303E-02 0.00 0.0 T 2 -140.3937117 0.217475E-02 0.116E-01 0.03 1.0 T 3 -140.3955609 -0.184916E-02 0.495E-02 0.01 1.0 T 4 -140.3958948 -0.333965E-03 0.202E-02 0.00 1.0 T 5 -140.3956091 0.285708E-03 0.450E-02 0.00 1.0 T 6 -140.3959004 -0.291274E-03 0.112E-02 0.00 1.0 T 7 -140.3959102 -0.983504E-05 0.345E-03 0.00 3.0 T 8 -140.3959108 -0.615824E-06 0.650E-04 0.00 16.1 T 9 -140.3959108 -0.932363E-08 0.584E-04 0.00 17.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2627465 Eh change -0.3971244E-04 Eh gradient norm : 0.0027840 Eh/α predicted -0.2754807E-04 ( -30.63%) displ. norm : 0.0593835 α lambda -0.2507321E-04 maximum displ.: 0.0326730 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -140.3956442 -0.140396E+03 0.135E-02 0.00 0.0 T 2 -140.3948177 0.826405E-03 0.736E-02 0.01 1.0 T 3 -140.3955711 -0.753333E-03 0.237E-02 0.01 1.0 T 4 -140.3955880 -0.169039E-04 0.212E-02 0.01 1.0 T 5 -140.3956497 -0.617197E-04 0.851E-03 0.00 1.2 T 6 -140.3956540 -0.424840E-05 0.269E-03 0.00 3.9 T 7 -140.3956540 -0.914634E-07 0.101E-03 0.00 10.4 T 8 -140.3956540 -0.443740E-08 0.336E-04 0.00 31.2 T 9 -140.3956540 -0.130245E-08 0.210E-04 0.00 49.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2627667 Eh change -0.2015786E-04 Eh gradient norm : 0.0016542 Eh/α predicted -0.1258481E-04 ( -37.57%) displ. norm : 0.1595490 α lambda -0.3083771E-04 maximum displ.: 0.0941791 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -140.3949652 -0.140395E+03 0.319E-02 0.00 0.0 T 2 -140.3902534 0.471182E-02 0.175E-01 0.04 1.0 T 3 -140.3946159 -0.436252E-02 0.526E-02 0.01 1.0 T 4 -140.3946516 -0.356702E-04 0.504E-02 0.01 1.0 T 5 -140.3949927 -0.341085E-03 0.217E-02 0.00 1.0 T 6 -140.3950214 -0.287086E-04 0.628E-03 0.00 1.7 T 7 -140.3950218 -0.415146E-06 0.232E-03 0.00 4.5 T 8 -140.3950219 -0.495455E-07 0.727E-04 0.00 14.4 T 9 -140.3950219 -0.582926E-08 0.422E-04 0.00 24.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2627923 Eh change -0.2563383E-04 Eh gradient norm : 0.0016627 Eh/α predicted -0.1559636E-04 ( -39.16%) displ. norm : 0.0760272 α lambda -0.1195657E-04 maximum displ.: 0.0504794 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -140.3951585 -0.140395E+03 0.111E-02 0.00 0.0 T 2 -140.3950974 0.611392E-04 0.219E-02 0.01 1.0 T 3 -140.3950488 0.485848E-04 0.263E-02 0.01 1.0 T 4 -140.3951376 -0.887517E-04 0.142E-02 0.01 1.0 T 5 -140.3950926 0.449772E-04 0.213E-02 0.00 1.0 T 6 -140.3951589 -0.662753E-04 0.308E-03 0.00 3.4 T 7 -140.3951594 -0.503651E-06 0.613E-04 0.00 17.1 T 8 -140.3951594 -0.484448E-08 0.203E-04 0.00 51.6 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2628087 Eh change -0.1643257E-04 Eh gradient norm : 0.0013542 Eh/α predicted -0.5994032E-05 ( -63.52%) displ. norm : 0.1536278 α lambda -0.2857150E-04 maximum displ.: 0.0996131 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -140.3956438 -0.140396E+03 0.224E-02 0.01 0.0 T 2 -140.3955992 0.446345E-04 0.240E-02 0.01 1.0 T 3 -140.3951828 0.416376E-03 0.553E-02 0.01 1.0 T 4 -140.3954462 -0.263387E-03 0.383E-02 0.01 1.0 T 5 -140.3952624 0.183813E-03 0.499E-02 0.01 1.0 T 6 -140.3956440 -0.381581E-03 0.486E-03 0.00 2.2 T 7 -140.3956453 -0.134510E-05 0.135E-03 0.01 7.8 T 8 -140.3956454 -0.507466E-07 0.439E-04 0.01 23.9 T 9 -140.3956454 -0.447056E-08 0.280E-04 0.01 37.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2628416 Eh change -0.3287012E-04 Eh gradient norm : 0.0007914 Eh/α predicted -0.1443695E-04 ( -56.08%) displ. norm : 0.1929124 α lambda -0.2317235E-04 maximum displ.: 0.1280116 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -140.3957370 -0.140396E+03 0.282E-02 0.01 0.0 T 2 -140.3954876 0.249453E-03 0.458E-02 0.01 1.0 T 3 -140.3949656 0.522000E-03 0.695E-02 0.01 1.0 T 4 -140.3954848 -0.519211E-03 0.446E-02 0.01 1.0 T 5 -140.3953812 0.103559E-03 0.503E-02 0.00 1.0 T 6 -140.3957403 -0.359095E-03 0.489E-03 0.01 2.1 T 7 -140.3957407 -0.392761E-06 0.161E-03 0.01 6.5 T 8 -140.3957408 -0.108280E-06 0.556E-04 0.01 18.9 T 9 -140.3957409 -0.237435E-07 0.278E-04 0.01 37.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2628682 Eh change -0.2664600E-04 Eh gradient norm : 0.0011606 Eh/α predicted -0.1178129E-04 ( -55.79%) displ. norm : 0.1571343 α lambda -0.1613923E-04 maximum displ.: 0.1074036 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -140.3957960 -0.140396E+03 0.235E-02 0.01 0.0 T 2 -140.3949287 0.867388E-03 0.768E-02 0.01 1.0 T 3 -140.3955674 -0.638775E-03 0.397E-02 0.01 1.0 T 4 -140.3953412 0.226191E-03 0.555E-02 0.02 1.0 T 5 -140.3957748 -0.433571E-03 0.217E-02 0.01 1.0 T 6 -140.3958079 -0.330489E-04 0.364E-03 0.01 2.9 T 7 -140.3958082 -0.292855E-06 0.119E-03 0.01 8.8 T 8 -140.3958082 -0.331222E-07 0.387E-04 0.01 27.1 T 9 -140.3958082 -0.650365E-08 0.233E-04 0.01 44.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2628891 Eh change -0.2090232E-04 Eh gradient norm : 0.0010137 Eh/α predicted -0.8158387E-05 ( -60.97%) displ. norm : 0.1280263 α lambda -0.1537061E-04 maximum displ.: 0.0916784 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -140.3959114 -0.140396E+03 0.210E-02 0.01 0.0 T 2 -140.3946020 0.130939E-02 0.930E-02 0.02 1.0 T 3 -140.3957596 -0.115763E-02 0.333E-02 0.01 1.0 T 4 -140.3956623 0.972717E-04 0.423E-02 0.01 1.0 T 5 -140.3959292 -0.266888E-03 0.123E-02 0.01 1.0 T 6 -140.3959321 -0.286333E-05 0.208E-03 0.01 5.0 T 7 -140.3959323 -0.214489E-06 0.941E-04 0.01 11.1 T 8 -140.3959323 -0.328939E-08 0.316E-04 0.01 33.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2629098 Eh change -0.2062669E-04 Eh gradient norm : 0.0005817 Eh/α predicted -0.7742062E-05 ( -62.47%) displ. norm : 0.1315233 α lambda -0.1717493E-04 maximum displ.: 0.0973345 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -140.3958358 -0.140396E+03 0.224E-02 0.01 0.0 T 2 -140.3944290 0.140685E-02 0.973E-02 0.01 1.0 T 3 -140.3957217 -0.129267E-02 0.308E-02 0.01 1.0 T 4 -140.3955803 0.141311E-03 0.429E-02 0.01 1.0 T 5 -140.3958646 -0.284220E-03 0.996E-03 0.01 1.1 T 6 -140.3958661 -0.151422E-05 0.260E-03 0.01 4.0 T 7 -140.3958662 -0.142164E-06 0.682E-04 0.01 15.4 T 8 -140.3958662 -0.527189E-08 0.469E-04 0.01 22.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2629320 Eh change -0.2226665E-04 Eh gradient norm : 0.0004498 Eh/α predicted -0.8654307E-05 ( -61.13%) displ. norm : 0.1371178 α lambda -0.1698653E-04 maximum displ.: 0.1014761 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -140.3957681 -0.140396E+03 0.230E-02 0.01 0.0 T 2 -140.3944623 0.130588E-02 0.949E-02 0.00 1.0 T 3 -140.3957637 -0.130147E-02 0.188E-02 0.01 1.0 T 4 -140.3953185 0.445241E-03 0.550E-02 0.02 1.0 T 5 -140.3957647 -0.446247E-03 0.189E-02 0.01 1.0 T 6 -140.3958022 -0.374669E-04 0.299E-03 0.01 3.5 T 7 -140.3958025 -0.307168E-06 0.600E-04 0.01 17.5 T 8 -140.3958025 -0.547882E-08 0.438E-04 0.01 24.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2629540 Eh change -0.2201175E-04 Eh gradient norm : 0.0006643 Eh/α predicted -0.8565966E-05 ( -61.08%) displ. norm : 0.1451031 α lambda -0.1666873E-04 maximum displ.: 0.1056707 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -140.3957326 -0.140396E+03 0.227E-02 0.01 0.0 T 2 -140.3947908 0.941834E-03 0.811E-02 0.01 1.0 T 3 -140.3957022 -0.911388E-03 0.223E-02 0.01 1.0 T 4 -140.3956427 0.594128E-04 0.296E-02 0.01 1.0 T 5 -140.3954782 0.164536E-03 0.429E-02 0.01 1.0 T 6 -140.3957551 -0.276851E-03 0.435E-03 0.01 2.4 T 7 -140.3957571 -0.207507E-05 0.888E-04 0.01 11.8 T 8 -140.3957571 -0.106126E-07 0.525E-04 0.01 20.0 T 9 -140.3957571 -0.615830E-08 0.242E-04 0.01 43.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2629761 Eh change -0.2210571E-04 Eh gradient norm : 0.0007722 Eh/α predicted -0.8413753E-05 ( -61.94%) displ. norm : 0.1523351 α lambda -0.1704433E-04 maximum displ.: 0.1097087 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -140.3956492 -0.140396E+03 0.223E-02 0.01 0.0 T 2 -140.3947939 0.855357E-03 0.769E-02 0.01 1.0 T 3 -140.3955449 -0.751053E-03 0.300E-02 0.01 1.0 T 4 -140.3952178 0.327182E-03 0.531E-02 0.01 1.0 T 5 -140.3956429 -0.425117E-03 0.201E-02 0.01 1.0 T 6 -140.3956688 -0.259065E-04 0.372E-03 0.01 2.8 T 7 -140.3956698 -0.102451E-05 0.945E-04 0.01 11.1 T 8 -140.3956698 -0.570770E-08 0.510E-04 0.01 20.5 T 9 -140.3956698 -0.518904E-08 0.252E-04 0.01 41.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2629997 Eh change -0.2353087E-04 Eh gradient norm : 0.0007034 Eh/α predicted -0.8612640E-05 ( -63.40%) displ. norm : 0.1707951 α lambda -0.1976413E-04 maximum displ.: 0.1218924 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -140.3956597 -0.140396E+03 0.236E-02 0.01 0.0 T 2 -140.3950725 0.587213E-03 0.638E-02 0.01 1.0 T 3 -140.3954198 -0.347329E-03 0.413E-02 0.02 1.0 T 4 -140.3951350 0.284831E-03 0.588E-02 0.01 1.0 T 5 -140.3956317 -0.496726E-03 0.237E-02 0.01 1.0 T 6 -140.3956713 -0.396286E-04 0.408E-03 0.01 2.6 T 7 -140.3956728 -0.146968E-05 0.925E-04 0.01 11.3 T 8 -140.3956728 -0.453230E-08 0.553E-04 0.01 18.9 T 9 -140.3956728 -0.674819E-08 0.286E-04 0.01 36.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2630272 Eh change -0.2754659E-04 Eh gradient norm : 0.0005968 Eh/α predicted -0.1001218E-04 ( -63.65%) displ. norm : 0.2010052 α lambda -0.2368878E-04 maximum displ.: 0.1431035 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -140.3956884 -0.140396E+03 0.265E-02 0.01 0.0 T 2 -140.3953128 0.375551E-03 0.523E-02 0.01 1.0 T 3 -140.3952447 0.681326E-04 0.548E-02 0.02 1.0 T 4 -140.3950191 0.225599E-03 0.668E-02 0.02 1.0 T 5 -140.3956062 -0.587111E-03 0.304E-02 0.01 1.0 T 6 -140.3956956 -0.894236E-04 0.478E-03 0.01 2.2 T 7 -140.3956979 -0.228153E-05 0.105E-03 0.01 10.0 T 8 -140.3956979 -0.733527E-08 0.541E-04 0.01 19.4 T 9 -140.3956979 -0.287503E-08 0.323E-04 0.01 32.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2630599 Eh change -0.3265529E-04 Eh gradient norm : 0.0004662 Eh/α predicted -0.1205926E-04 ( -63.07%) displ. norm : 0.2285721 α lambda -0.2595287E-04 maximum displ.: 0.1637223 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -140.3956650 -0.140396E+03 0.297E-02 0.02 0.0 T 2 -140.3954873 0.177690E-03 0.393E-02 0.01 1.0 T 3 -140.3949178 0.569549E-03 0.709E-02 0.02 1.0 T 4 -140.3951785 -0.260756E-03 0.586E-02 0.02 1.0 T 5 -140.3953693 -0.190799E-03 0.464E-02 0.02 1.0 T 6 -140.3956686 -0.299273E-03 0.587E-03 0.01 1.8 T 7 -140.3956717 -0.312930E-05 0.150E-03 0.01 7.0 T 8 -140.3956718 -0.310463E-07 0.597E-04 0.01 17.6 T 9 -140.3956718 0.517190E-08 0.463E-04 0.01 22.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2630953 Eh change -0.3543623E-04 Eh gradient norm : 0.0004708 Eh/α predicted -0.1328143E-04 ( -62.52%) displ. norm : 0.2255617 α lambda -0.2400458E-04 maximum displ.: 0.1636241 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -140.3957842 -0.140396E+03 0.288E-02 0.02 0.0 T 2 -140.3957369 0.472728E-04 0.270E-02 0.02 1.0 T 3 -140.3949288 0.808081E-03 0.753E-02 0.02 1.0 T 4 -140.3955065 -0.577719E-03 0.474E-02 0.02 1.0 T 5 -140.3953766 0.129992E-03 0.507E-02 0.01 1.0 T 6 -140.3957861 -0.409527E-03 0.579E-03 0.02 1.8 T 7 -140.3957874 -0.129088E-05 0.222E-03 0.02 4.7 T 8 -140.3957878 -0.402086E-06 0.581E-04 0.02 18.0 T 9 -140.3957878 0.839182E-08 0.508E-04 0.02 20.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2631280 Eh change -0.3270350E-04 Eh gradient norm : 0.0004727 Eh/α predicted -0.1227718E-04 ( -62.46%) displ. norm : 0.2018168 α lambda -0.2056235E-04 maximum displ.: 0.1487153 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -140.3959037 -0.140396E+03 0.262E-02 0.02 0.0 T 2 -140.3958073 0.964528E-04 0.315E-02 0.02 1.0 T 3 -140.3950945 0.712791E-03 0.711E-02 0.02 1.0 T 4 -140.3957446 -0.650133E-03 0.372E-02 0.02 1.0 T 5 -140.3955986 0.146030E-03 0.453E-02 0.01 1.0 T 6 -140.3959054 -0.306787E-03 0.471E-03 0.02 2.2 T 7 -140.3959066 -0.119192E-05 0.175E-03 0.02 6.0 T 8 -140.3959068 -0.186256E-06 0.511E-04 0.02 20.5 T 9 -140.3959068 0.512023E-08 0.462E-04 0.02 22.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2631565 Eh change -0.2852242E-04 Eh gradient norm : 0.0004909 Eh/α predicted -0.1046994E-04 ( -63.29%) displ. norm : 0.1757978 α lambda -0.1827169E-04 maximum displ.: 0.1308992 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -140.3960358 -0.140396E+03 0.229E-02 0.02 0.0 T 2 -140.3958128 0.223061E-03 0.408E-02 0.02 1.0 T 3 -140.3956266 0.186187E-03 0.510E-02 0.02 1.0 T 4 -140.3960086 -0.381973E-03 0.222E-02 0.02 1.0 T 5 -140.3959301 0.784781E-04 0.269E-02 0.02 1.0 T 6 -140.3960371 -0.107016E-03 0.495E-03 0.02 2.1 T 7 -140.3960392 -0.215006E-05 0.131E-03 0.02 8.0 T 8 -140.3960393 -0.668461E-07 0.450E-04 0.02 23.3 T 9 -140.3960393 -0.280590E-08 0.380E-04 0.02 27.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -138.2631824 Eh change -0.2582456E-04 Eh gradient norm : 0.0004366 Eh/α predicted -0.9264786E-05 ( -64.12%) displ. norm : 0.1661914 α lambda -0.1830934E-04 maximum displ.: 0.1239213 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -140.3961742 -0.140396E+03 0.220E-02 0.02 0.0 T 2 -140.3959046 0.269618E-03 0.437E-02 0.02 1.0 T 3 -140.3958514 0.531872E-04 0.458E-02 0.02 1.0 T 4 -140.3961586 -0.307177E-03 0.197E-02 0.02 1.0 T 5 -140.3960720 0.865853E-04 0.265E-02 0.02 1.0 T 6 -140.3961768 -0.104813E-03 0.390E-03 0.02 2.7 T 7 -140.3961779 -0.113180E-05 0.117E-03 0.02 9.0 T 8 -140.3961780 -0.355554E-07 0.445E-04 0.02 23.6 T 9 -140.3961780 -0.773167E-08 0.345E-04 0.02 30.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2632087 Eh change -0.2636149E-04 Eh gradient norm : 0.0003984 Eh/α predicted -0.9268422E-05 ( -64.84%) displ. norm : 0.1851836 α lambda -0.2172317E-04 maximum displ.: 0.1364465 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -140.3962484 -0.140396E+03 0.249E-02 0.02 0.0 T 2 -140.3958058 0.442603E-03 0.549E-02 0.02 1.0 T 3 -140.3958995 -0.937744E-04 0.483E-02 0.02 1.0 T 4 -140.3962375 -0.337964E-03 0.206E-02 0.02 1.0 T 5 -140.3961050 0.132544E-03 0.313E-02 0.02 1.0 T 6 -140.3962536 -0.148676E-03 0.281E-03 0.02 3.7 T 7 -140.3962542 -0.569519E-06 0.117E-03 0.02 9.0 T 8 -140.3962542 0.172787E-08 0.525E-04 0.02 20.0 T 9 -140.3962542 -0.178226E-07 0.370E-04 0.02 28.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2632401 Eh change -0.3135227E-04 Eh gradient norm : 0.0003866 Eh/α predicted -0.1102873E-04 ( -64.82%) displ. norm : 0.2324914 α lambda -0.2773442E-04 maximum displ.: 0.1690545 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -140.3962505 -0.140396E+03 0.309E-02 0.02 0.0 T 2 -140.3955361 0.714382E-03 0.692E-02 0.03 1.0 T 3 -140.3957297 -0.193544E-03 0.593E-02 0.02 1.0 T 4 -140.3962256 -0.495990E-03 0.267E-02 0.02 1.0 T 5 -140.3959476 0.278055E-03 0.455E-02 0.02 1.0 T 6 -140.3962594 -0.311808E-03 0.340E-03 0.02 3.1 T 7 -140.3962600 -0.599648E-06 0.153E-03 0.02 6.8 T 8 -140.3962600 -0.956612E-08 0.660E-04 0.02 15.9 T 9 -140.3962600 -0.320379E-07 0.397E-04 0.02 26.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2632796 Eh change -0.3951906E-04 Eh gradient norm : 0.0003696 Eh/α predicted -0.1420130E-04 ( -64.06%) displ. norm : 0.2786530 α lambda -0.3178846E-04 maximum displ.: 0.2012653 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -140.3962629 -0.140396E+03 0.362E-02 0.03 0.0 T 2 -140.3954744 0.788525E-03 0.737E-02 0.03 1.0 T 3 -140.3954123 0.620808E-04 0.751E-02 0.03 1.0 T 4 -140.3961865 -0.774172E-03 0.349E-02 0.03 1.0 T 5 -140.3957575 0.429043E-03 0.590E-02 0.02 1.0 T 6 -140.3962732 -0.515769E-03 0.385E-03 0.03 2.7 T 7 -140.3962744 -0.118611E-05 0.180E-03 0.03 5.8 T 8 -140.3962745 -0.335962E-07 0.786E-04 0.03 13.3 T 9 -140.3962745 -0.453482E-07 0.432E-04 0.03 24.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2633237 Eh change -0.4412321E-04 Eh gradient norm : 0.0004032 Eh/α predicted -0.1644362E-04 ( -62.73%) displ. norm : 0.2880936 α lambda -0.3005835E-04 maximum displ.: 0.2079327 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.3653623 α energy gain -0.6780660E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0047268904876021E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010170 0.010335 0.010520 0.010681 0.010737 0.010880 0.011226 0.011255 0.011380 0.011635 0.011825 Highest eigenvalues 2.147352 2.148250 2.157946 2.252737 2.259258 2.260992 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -140.3962803 -0.140396E+03 0.361E-02 0.03 0.0 T 2 -140.3957712 0.509126E-03 0.614E-02 0.03 1.0 T 3 -140.3951770 0.594130E-03 0.842E-02 0.03 1.0 T 4 -140.3962400 -0.106298E-02 0.311E-02 0.03 1.0 T 5 -140.3959114 0.328647E-03 0.501E-02 0.02 1.0 T 6 -140.3962878 -0.376477E-03 0.408E-03 0.03 2.6 T 7 -140.3962888 -0.998853E-06 0.185E-03 0.03 5.7 T 8 -140.3962889 -0.430593E-07 0.825E-04 0.03 12.7 T 9 -140.3962889 -0.565421E-07 0.435E-04 0.03 24.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2633638 Eh change -0.4008771E-04 Eh gradient norm : 0.0004630 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0332559 α lambda -0.2865132E-06 maximum displ.: 0.0273826 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -140.3965154 -0.140397E+03 0.545E-03 0.03 0.0 T 2 -140.3965102 0.514499E-05 0.679E-03 0.03 1.5 T 3 -140.3964931 0.171582E-04 0.120E-02 0.03 1.0 T 4 -140.3964929 0.191689E-06 0.123E-02 0.03 1.0 T 5 -140.3965114 -0.185032E-04 0.562E-03 0.03 1.9 T 6 -140.3965155 -0.412556E-05 0.858E-04 0.03 12.2 T 7 -140.3965155 -0.179477E-07 0.259E-04 0.03 40.5 T 8 -140.3965155 -0.214740E-08 0.105E-04 0.03 99.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2633719 Eh change -0.8136593E-05 Eh gradient norm : 0.0003091 Eh/α predicted -0.2989528E-05 ( -63.26%) displ. norm : 0.0785671 α lambda -0.1210515E-04 maximum displ.: 0.0561364 α in ANC's #3, #4, #14, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -140.3966715 -0.140397E+03 0.130E-02 0.03 0.0 T 2 -140.3965804 0.911385E-04 0.251E-02 0.03 1.0 T 3 -140.3965932 -0.127714E-04 0.229E-02 0.03 1.0 T 4 -140.3965351 0.581057E-04 0.308E-02 0.03 1.0 T 5 -140.3966626 -0.127576E-03 0.972E-03 0.03 1.1 T 6 -140.3966732 -0.105600E-04 0.104E-03 0.03 10.1 T 7 -140.3966733 -0.538790E-07 0.334E-04 0.03 31.4 T 8 -140.3966733 -0.108375E-08 0.250E-04 0.03 41.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2633882 Eh change -0.1624823E-04 Eh gradient norm : 0.0005742 Eh/α predicted -0.6070151E-05 ( -62.64%) displ. norm : 0.1271013 α lambda -0.1642671E-04 maximum displ.: 0.0891011 α in ANC's #3, #4, #14, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -140.3964159 -0.140396E+03 0.207E-02 0.03 0.0 T 2 -140.3962537 0.162190E-03 0.360E-02 0.03 1.0 T 3 -140.3962192 0.344851E-04 0.366E-02 0.03 1.0 T 4 -140.3960306 0.188591E-03 0.495E-02 0.04 1.0 T 5 -140.3963763 -0.345703E-03 0.201E-02 0.03 1.0 T 6 -140.3964192 -0.428985E-04 0.244E-03 0.03 4.3 T 7 -140.3964196 -0.404365E-06 0.831E-04 0.03 12.6 T 8 -140.3964196 -0.123491E-07 0.391E-04 0.03 26.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634090 Eh change -0.2078806E-04 Eh gradient norm : 0.0005903 Eh/α predicted -0.8272981E-05 ( -60.20%) displ. norm : 0.1513522 α lambda -0.1726112E-04 maximum displ.: 0.1059557 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -140.3961610 -0.140396E+03 0.286E-02 0.03 0.0 T 2 -140.3934705 0.269050E-02 0.128E-01 0.03 1.0 T 3 -140.3961170 -0.264646E-02 0.273E-02 0.03 1.0 T 4 -140.3960148 0.102198E-03 0.380E-02 0.03 1.0 T 5 -140.3960477 -0.328687E-04 0.335E-02 0.03 1.0 T 6 -140.3961951 -0.147478E-03 0.313E-03 0.03 3.3 T 7 -140.3961958 -0.604486E-06 0.185E-03 0.03 5.7 T 8 -140.3961958 -0.851454E-07 0.420E-04 0.03 25.0 T 9 -140.3961958 -0.272547E-08 0.475E-04 0.03 22.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634240 Eh change -0.1503752E-04 Eh gradient norm : 0.0010327 Eh/α predicted -0.8719208E-05 ( -42.02%) displ. norm : 0.1188565 α lambda -0.1714422E-04 maximum displ.: 0.0847422 α in ANC's #3, #4, #14, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -140.3963067 -0.140396E+03 0.244E-02 0.03 0.0 T 2 -140.3935360 0.277071E-02 0.133E-01 0.04 1.0 T 3 -140.3962875 -0.275150E-02 0.221E-02 0.03 1.0 T 4 -140.3962325 0.549967E-04 0.288E-02 0.04 1.0 T 5 -140.3962424 -0.992497E-05 0.286E-02 0.03 1.0 T 6 -140.3963413 -0.988808E-04 0.358E-03 0.03 2.9 T 7 -140.3963423 -0.101425E-05 0.161E-03 0.03 6.5 T 8 -140.3963424 -0.777676E-07 0.495E-04 0.03 21.2 T 9 -140.3963424 -0.432073E-08 0.255E-04 0.03 41.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634425 Eh change -0.1847568E-04 Eh gradient norm : 0.0005181 Eh/α predicted -0.8629051E-05 ( -53.30%) displ. norm : 0.1039340 α lambda -0.1135456E-04 maximum displ.: 0.0774033 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -140.3964041 -0.140396E+03 0.182E-02 0.03 0.0 T 2 -140.3957182 0.685944E-03 0.683E-02 0.04 1.0 T 3 -140.3963095 -0.591367E-03 0.270E-02 0.03 1.0 T 4 -140.3963523 -0.427698E-04 0.213E-02 0.04 1.0 T 5 -140.3963364 0.158607E-04 0.246E-02 0.03 1.0 T 6 -140.3964131 -0.767033E-04 0.251E-03 0.03 4.2 T 7 -140.3964135 -0.364446E-06 0.905E-04 0.03 11.6 T 8 -140.3964135 -0.273843E-07 0.385E-04 0.03 27.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634563 Eh change -0.1383536E-04 Eh gradient norm : 0.0006009 Eh/α predicted -0.5707712E-05 ( -58.75%) displ. norm : 0.0906187 α lambda -0.1075753E-04 maximum displ.: 0.0676468 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -140.3964224 -0.140396E+03 0.149E-02 0.03 0.0 T 2 -140.3962047 0.217703E-03 0.409E-02 0.03 1.0 T 3 -140.3962891 -0.843679E-04 0.296E-02 0.03 1.0 T 4 -140.3963980 -0.108887E-03 0.146E-02 0.03 1.0 T 5 -140.3963544 0.435660E-04 0.227E-02 0.03 1.0 T 6 -140.3964256 -0.712047E-04 0.216E-03 0.03 4.8 T 7 -140.3964257 -0.110076E-06 0.619E-04 0.03 16.9 T 8 -140.3964257 -0.100885E-07 0.330E-04 0.03 31.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634713 Eh change -0.1500928E-04 Eh gradient norm : 0.0005587 Eh/α predicted -0.5398618E-05 ( -64.03%) displ. norm : 0.1189014 α lambda -0.1535494E-04 maximum displ.: 0.0862323 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -140.3965027 -0.140397E+03 0.185E-02 0.03 0.0 T 2 -140.3964213 0.813730E-04 0.312E-02 0.04 1.0 T 3 -140.3962114 0.209972E-03 0.425E-02 0.03 1.0 T 4 -140.3964667 -0.255350E-03 0.175E-02 0.04 1.0 T 5 -140.3964011 0.656425E-04 0.264E-02 0.03 1.0 T 6 -140.3965041 -0.102992E-03 0.334E-03 0.03 3.1 T 7 -140.3965044 -0.320229E-06 0.836E-04 0.03 12.5 T 8 -140.3965044 -0.142271E-07 0.388E-04 0.03 27.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2634920 Eh change -0.2065216E-04 Eh gradient norm : 0.0003801 Eh/α predicted -0.7728524E-05 ( -62.58%) displ. norm : 0.1570156 α lambda -0.1766938E-04 maximum displ.: 0.1122451 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -140.3963803 -0.140396E+03 0.235E-02 0.03 0.0 T 2 -140.3961594 0.220900E-03 0.449E-02 0.04 1.0 T 3 -140.3958909 0.268446E-03 0.551E-02 0.03 1.0 T 4 -140.3963541 -0.463209E-03 0.183E-02 0.04 1.0 T 5 -140.3963479 0.620986E-05 0.169E-02 0.04 1.0 T 6 -140.3963777 -0.297219E-04 0.707E-03 0.03 1.5 T 7 -140.3963841 -0.646267E-05 0.108E-03 0.04 9.8 T 8 -140.3963842 -0.352852E-07 0.485E-04 0.04 21.6 T 9 -140.3963842 -0.123372E-07 0.283E-04 0.04 37.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2635151 Eh change -0.2310358E-04 Eh gradient norm : 0.0004148 Eh/α predicted -0.8932592E-05 ( -61.34%) displ. norm : 0.1658818 α lambda -0.1603290E-04 maximum displ.: 0.1186500 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -140.3963158 -0.140396E+03 0.239E-02 0.04 0.0 T 2 -140.3959034 0.412341E-03 0.561E-02 0.04 1.0 T 3 -140.3959337 -0.302541E-04 0.496E-02 0.03 1.0 T 4 -140.3962857 -0.352048E-03 0.198E-02 0.04 1.0 T 5 -140.3961200 0.165731E-03 0.377E-02 0.04 1.0 T 6 -140.3963208 -0.200782E-03 0.528E-03 0.04 2.0 T 7 -140.3963227 -0.189752E-05 0.110E-03 0.04 9.6 T 8 -140.3963227 -0.155637E-07 0.476E-04 0.04 22.0 T 9 -140.3963227 -0.108642E-07 0.281E-04 0.04 37.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2635365 Eh change -0.2136850E-04 Eh gradient norm : 0.0005012 Eh/α predicted -0.8115129E-05 ( -62.02%) displ. norm : 0.1574299 α lambda -0.1475001E-04 maximum displ.: 0.1132213 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -140.3963833 -0.140396E+03 0.218E-02 0.04 0.0 T 2 -140.3959926 0.390736E-03 0.535E-02 0.04 1.0 T 3 -140.3960979 -0.105357E-03 0.433E-02 0.04 1.0 T 4 -140.3963536 -0.255724E-03 0.189E-02 0.04 1.0 T 5 -140.3962219 0.131729E-03 0.345E-02 0.04 1.0 T 6 -140.3963892 -0.167262E-03 0.378E-03 0.04 2.8 T 7 -140.3963900 -0.784856E-06 0.937E-04 0.04 11.2 T 8 -140.3963900 -0.331926E-08 0.433E-04 0.04 24.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2635566 Eh change -0.2009280E-04 Eh gradient norm : 0.0004919 Eh/α predicted -0.7456921E-05 ( -62.89%) displ. norm : 0.1550633 α lambda -0.1501135E-04 maximum displ.: 0.1121099 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -140.3964095 -0.140396E+03 0.207E-02 0.04 0.0 T 2 -140.3959159 0.493567E-03 0.584E-02 0.04 1.0 T 3 -140.3962101 -0.294179E-03 0.372E-02 0.04 1.0 T 4 -140.3963951 -0.185019E-03 0.157E-02 0.04 1.0 T 5 -140.3962676 0.127564E-03 0.324E-02 0.04 1.0 T 6 -140.3964170 -0.149420E-03 0.260E-03 0.04 4.0 T 7 -140.3964174 -0.409799E-06 0.835E-04 0.04 12.6 T 8 -140.3964174 0.656391E-08 0.460E-04 0.04 22.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2635772 Eh change -0.2060558E-04 Eh gradient norm : 0.0004196 Eh/α predicted -0.7587611E-05 ( -63.18%) displ. norm : 0.1668693 α lambda -0.1628900E-04 maximum displ.: 0.1212952 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -140.3964389 -0.140396E+03 0.212E-02 0.04 0.0 T 2 -140.3960204 0.418565E-03 0.546E-02 0.05 1.0 T 3 -140.3961836 -0.163209E-03 0.414E-02 0.04 1.0 T 4 -140.3964284 -0.244854E-03 0.148E-02 0.04 1.0 T 5 -140.3962952 0.133179E-03 0.323E-02 0.04 1.0 T 6 -140.3964455 -0.150231E-03 0.209E-03 0.04 5.0 T 7 -140.3964458 -0.318321E-06 0.732E-04 0.04 14.3 T 8 -140.3964458 0.111482E-07 0.516E-04 0.04 20.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2635991 Eh change -0.2193495E-04 Eh gradient norm : 0.0003561 Eh/α predicted -0.8246367E-05 ( -62.41%) displ. norm : 0.1712117 α lambda -0.1540584E-04 maximum displ.: 0.1254057 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -140.3965157 -0.140397E+03 0.211E-02 0.04 0.0 T 2 -140.3961409 0.374820E-03 0.524E-02 0.05 1.0 T 3 -140.3962431 -0.102216E-03 0.424E-02 0.04 1.0 T 4 -140.3965113 -0.268132E-03 0.132E-02 0.04 1.0 T 5 -140.3964971 0.141563E-04 0.132E-02 0.04 1.0 T 6 -140.3965209 -0.238180E-04 0.258E-03 0.04 4.1 T 7 -140.3965217 -0.813119E-06 0.811E-04 0.04 12.9 T 8 -140.3965218 -0.945749E-08 0.458E-04 0.04 22.9 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2636198 Eh change -0.2074858E-04 Eh gradient norm : 0.0002864 Eh/α predicted -0.7806270E-05 ( -62.38%) displ. norm : 0.1523128 α lambda -0.1262901E-04 maximum displ.: 0.1125643 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -140.3965120 -0.140397E+03 0.181E-02 0.04 0.0 T 2 -140.3962884 0.223599E-03 0.414E-02 0.04 1.0 T 3 -140.3962940 -0.555416E-05 0.376E-02 0.04 1.0 T 4 -140.3965048 -0.210816E-03 0.122E-02 0.04 1.0 T 5 -140.3964643 0.404956E-04 0.187E-02 0.04 1.0 T 6 -140.3965155 -0.511397E-04 0.203E-03 0.04 5.2 T 7 -140.3965157 -0.235664E-06 0.706E-04 0.04 14.9 T 8 -140.3965157 0.440048E-08 0.388E-04 0.04 27.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2636373 Eh change -0.1749287E-04 Eh gradient norm : 0.0002968 Eh/α predicted -0.6381510E-05 ( -63.52%) displ. norm : 0.1343855 α lambda -0.1123918E-04 maximum displ.: 0.0992717 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -140.3965945 -0.140397E+03 0.160E-02 0.04 0.0 T 2 -140.3964073 0.187208E-03 0.377E-02 0.04 1.0 T 3 -140.3964469 -0.395690E-04 0.311E-02 0.04 1.0 T 4 -140.3965829 -0.135950E-03 0.125E-02 0.04 1.0 T 5 -140.3965253 0.575506E-04 0.223E-02 0.04 1.0 T 6 -140.3965975 -0.721923E-04 0.198E-03 0.04 5.3 T 7 -140.3965976 -0.126398E-06 0.663E-04 0.04 15.8 T 8 -140.3965976 -0.157021E-08 0.310E-04 0.04 33.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2636533 Eh change -0.1598668E-04 Eh gradient norm : 0.0003117 Eh/α predicted -0.5666119E-05 ( -64.56%) displ. norm : 0.1400444 α lambda -0.1229553E-04 maximum displ.: 0.1021470 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -140.3966254 -0.140397E+03 0.166E-02 0.04 0.0 T 2 -140.3964767 0.148753E-03 0.349E-02 0.04 1.0 T 3 -140.3964568 0.198725E-04 0.329E-02 0.04 1.0 T 4 -140.3965977 -0.140898E-03 0.159E-02 0.05 1.0 T 5 -140.3965460 0.516855E-04 0.241E-02 0.04 1.0 T 6 -140.3966281 -0.820839E-04 0.205E-03 0.04 5.1 T 7 -140.3966282 -0.889598E-07 0.711E-04 0.04 14.7 T 8 -140.3966282 -0.346964E-08 0.310E-04 0.04 33.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2636709 Eh change -0.1756397E-04 Eh gradient norm : 0.0003212 Eh/α predicted -0.6202180E-05 ( -64.69%) displ. norm : 0.1759073 α lambda -0.1569533E-04 maximum displ.: 0.1261480 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -140.3965956 -0.140397E+03 0.211E-02 0.04 0.0 T 2 -140.3963466 0.248949E-03 0.449E-02 0.05 1.0 T 3 -140.3963266 0.199623E-04 0.415E-02 0.04 1.0 T 4 -140.3965565 -0.229820E-03 0.194E-02 0.05 1.0 T 5 -140.3964702 0.862965E-04 0.302E-02 0.04 1.0 T 6 -140.3965999 -0.129764E-03 0.202E-03 0.04 5.2 T 7 -140.3966000 -0.985360E-07 0.870E-04 0.04 12.0 T 8 -140.3966000 -0.163314E-08 0.384E-04 0.04 27.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2636931 Eh change -0.2220896E-04 Eh gradient norm : 0.0003213 Eh/α predicted -0.7955917E-05 ( -64.18%) displ. norm : 0.2364038 α lambda -0.2020150E-04 maximum displ.: 0.1676515 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -140.3965584 -0.140397E+03 0.284E-02 0.05 0.0 T 2 -140.3960935 0.464894E-03 0.615E-02 0.05 1.0 T 3 -140.3960866 0.685454E-05 0.551E-02 0.04 1.0 T 4 -140.3964812 -0.394576E-03 0.266E-02 0.05 1.0 T 5 -140.3963451 0.136113E-03 0.397E-02 0.04 1.0 T 6 -140.3965667 -0.221610E-03 0.224E-03 0.05 4.7 T 7 -140.3965668 -0.132867E-06 0.108E-03 0.05 9.7 T 8 -140.3965668 0.254803E-08 0.490E-04 0.05 21.4 T 9 -140.3965668 -0.976286E-08 0.435E-04 0.05 24.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2637210 Eh change -0.2786773E-04 Eh gradient norm : 0.0002974 Eh/α predicted -0.1035263E-04 ( -62.85%) displ. norm : 0.2872469 α lambda -0.2199855E-04 maximum displ.: 0.2030631 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -140.3964424 -0.140396E+03 0.343E-02 0.05 0.0 T 2 -140.3958526 0.589742E-03 0.704E-02 0.05 1.0 T 3 -140.3956539 0.198742E-03 0.706E-02 0.05 1.0 T 4 -140.3963745 -0.720553E-03 0.275E-02 0.05 1.0 T 5 -140.3961578 0.216656E-03 0.452E-02 0.04 1.0 T 6 -140.3964528 -0.294979E-03 0.278E-03 0.05 3.8 T 7 -140.3964530 -0.259392E-06 0.124E-03 0.05 8.4 T 8 -140.3964530 0.251254E-07 0.584E-04 0.05 18.0 T 9 -140.3964530 -0.327539E-07 0.292E-04 0.05 35.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2637509 Eh change -0.2997635E-04 Eh gradient norm : 0.0003503 Eh/α predicted -0.1140309E-04 ( -61.96%) displ. norm : 0.3207333 α lambda -0.2203921E-04 maximum displ.: 0.2268335 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -140.3963530 -0.140396E+03 0.385E-02 0.05 0.0 T 2 -140.3955559 0.797097E-03 0.816E-02 0.05 1.0 T 3 -140.3953818 0.174045E-03 0.783E-02 0.05 1.0 T 4 -140.3962788 -0.896909E-03 0.295E-02 0.05 1.0 T 5 -140.3960323 0.246413E-03 0.482E-02 0.04 1.0 T 6 -140.3963668 -0.334492E-03 0.408E-03 0.05 2.6 T 7 -140.3963673 -0.509328E-06 0.153E-03 0.05 6.9 T 8 -140.3963673 0.218887E-07 0.735E-04 0.05 14.3 T 9 -140.3963674 -0.384611E-07 0.427E-04 0.05 24.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2637814 Eh change -0.3048935E-04 Eh gradient norm : 0.0004171 Eh/α predicted -0.1152866E-04 ( -62.19%) displ. norm : 0.3700121 α lambda -0.2404020E-04 maximum displ.: 0.2617076 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -140.3962603 -0.140396E+03 0.446E-02 0.05 0.0 T 2 -140.3950865 0.117378E-02 0.981E-02 0.06 1.0 T 3 -140.3949870 0.995825E-04 0.899E-02 0.05 1.0 T 4 -140.3961863 -0.119933E-02 0.319E-02 0.05 1.0 T 5 -140.3959181 0.268166E-03 0.504E-02 0.04 1.0 T 6 -140.3962797 -0.361580E-03 0.634E-03 0.05 1.7 T 7 -140.3962817 -0.195032E-05 0.183E-03 0.05 5.7 T 8 -140.3962816 0.239350E-07 0.918E-04 0.05 11.4 T 9 -140.3962817 -0.593437E-07 0.494E-04 0.05 21.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2638149 Eh change -0.3341739E-04 Eh gradient norm : 0.0005238 Eh/α predicted -0.1275260E-04 ( -61.84%) displ. norm : 0.4748547 α lambda -0.2986144E-04 maximum displ.: 0.3359959 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -140.3959345 -0.140396E+03 0.580E-02 0.05 0.0 T 2 -140.3939160 0.201845E-02 0.129E-01 0.06 1.0 T 3 -140.3939122 0.381470E-05 0.113E-01 0.05 1.0 T 4 -140.3958125 -0.190033E-02 0.414E-02 0.06 1.0 T 5 -140.3954308 0.381744E-03 0.622E-02 0.04 1.0 T 6 -140.3959668 -0.535972E-03 0.103E-02 0.05 1.0 T 7 -140.3959728 -0.603889E-05 0.249E-03 0.05 4.2 T 8 -140.3959728 -0.205347E-09 0.127E-03 0.05 8.2 T 9 -140.3959729 -0.115958E-06 0.642E-04 0.05 16.3 T 10 -140.3959729 -0.114477E-08 0.363E-04 0.05 28.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -138.2638568 Eh change -0.4193501E-04 Eh gradient norm : 0.0007138 Eh/α predicted -0.1642908E-04 ( -60.82%) displ. norm : 0.7031855 α lambda -0.4306981E-04 maximum displ.: 0.4983703 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -140.3951100 -0.140395E+03 0.866E-02 0.05 0.0 T 2 -140.3915365 0.357346E-02 0.178E-01 0.07 1.0 T 3 -140.3908544 0.682114E-03 0.164E-01 0.06 1.0 T 4 -140.3947648 -0.391037E-02 0.650E-02 0.06 1.0 T 5 -140.3941000 0.664799E-03 0.890E-02 0.05 1.0 T 6 -140.3951732 -0.107326E-02 0.152E-02 0.06 1.0 T 7 -140.3951858 -0.125555E-04 0.413E-03 0.06 2.5 T 8 -140.3951862 -0.411314E-06 0.201E-03 0.06 5.2 T 9 -140.3951865 -0.348963E-06 0.990E-04 0.06 10.6 T 10 -140.3951865 0.152484E-07 0.642E-04 0.06 16.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.027 sec * total energy : -138.2639117 Eh change -0.5488116E-04 Eh gradient norm : 0.0012538 Eh/α predicted -0.2627349E-04 ( -52.13%) displ. norm : 0.8323056 α lambda -0.4551318E-04 maximum displ.: 0.5935621 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -140.3943039 -0.140394E+03 0.103E-01 0.06 0.0 T 2 -140.3892905 0.501335E-02 0.211E-01 0.08 1.0 T 3 -140.3890198 0.270731E-03 0.183E-01 0.07 1.0 T 4 -140.3937530 -0.473314E-02 0.804E-02 0.07 1.0 T 5 -140.3930928 0.660168E-03 0.995E-02 0.05 1.0 T 6 -140.3944020 -0.130923E-02 0.182E-02 0.06 1.0 T 7 -140.3944189 -0.168847E-04 0.519E-03 0.06 2.0 T 8 -140.3944199 -0.998161E-06 0.240E-03 0.06 4.4 T 9 -140.3944204 -0.507037E-06 0.123E-03 0.06 8.5 T 10 -140.3944204 0.391967E-07 0.864E-04 0.06 12.1 T 11 -140.3944205 -0.763850E-07 0.374E-04 0.06 28.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.027 sec * total energy : -138.2639654 Eh change -0.5373506E-04 Eh gradient norm : 0.0016898 Eh/α predicted -0.2976769E-04 ( -44.60%) displ. norm : 0.6866503 α lambda -0.3768123E-04 maximum displ.: 0.4933788 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.6216147 α energy gain -0.6416791E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0063807095380439E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010197 0.010370 0.010607 0.010646 0.010768 0.010880 0.011231 0.011376 0.011455 0.011678 0.011913 Highest eigenvalues 2.147426 2.148273 2.156551 2.255094 2.256542 2.259485 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -140.3953669 -0.140395E+03 0.866E-02 0.06 0.0 T 2 -140.3904125 0.495431E-02 0.199E-01 0.08 1.0 T 3 -140.3922521 -0.183952E-02 0.143E-01 0.07 1.0 T 4 -140.3950579 -0.280585E-02 0.661E-02 0.07 1.0 T 5 -140.3947047 0.353250E-03 0.767E-02 0.05 1.0 T 6 -140.3954569 -0.752217E-03 0.171E-02 0.06 1.0 T 7 -140.3954793 -0.223962E-04 0.381E-03 0.06 2.8 T 8 -140.3954795 -0.251367E-06 0.172E-03 0.06 6.1 T 9 -140.3954797 -0.144759E-06 0.101E-03 0.06 10.4 T 10 -140.3954797 0.209028E-07 0.681E-04 0.06 15.4 T 11 -140.3954797 -0.464217E-07 0.275E-04 0.06 38.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640052 Eh change -0.3981511E-04 Eh gradient norm : 0.0012145 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0356925 α lambda -0.1122656E-04 maximum displ.: 0.0165035 α in ANC's #6, #19, #13, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -140.3972120 -0.140397E+03 0.790E-03 0.06 0.0 T 2 -140.3969477 0.264277E-03 0.403E-02 0.07 1.0 T 3 -140.3972164 -0.268620E-03 0.466E-03 0.06 2.3 T 4 -140.3972098 0.657908E-05 0.806E-03 0.06 1.3 T 5 -140.3972122 -0.243799E-05 0.586E-03 0.06 1.8 T 6 -140.3972165 -0.431987E-05 0.125E-03 0.06 8.4 T 7 -140.3972167 -0.205270E-06 0.556E-04 0.06 18.8 T 8 -140.3972167 -0.565635E-08 0.168E-04 0.06 62.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640173 Eh change -0.1207071E-04 Eh gradient norm : 0.0004374 Eh/α predicted -0.5622695E-05 ( -53.42%) displ. norm : 0.0802705 α lambda -0.1423562E-04 maximum displ.: 0.0401352 α in ANC's #6, #19, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -140.3984837 -0.140398E+03 0.181E-02 0.06 0.0 T 2 -140.3976105 0.873139E-03 0.711E-02 0.06 1.0 T 3 -140.3984460 -0.835517E-03 0.203E-02 0.06 1.0 T 4 -140.3984660 -0.200118E-04 0.167E-02 0.06 1.0 T 5 -140.3984742 -0.817079E-05 0.133E-02 0.06 1.0 T 6 -140.3984989 -0.246703E-04 0.329E-03 0.06 3.2 T 7 -140.3984996 -0.725686E-06 0.845E-04 0.06 12.4 T 8 -140.3984996 -0.275129E-07 0.446E-04 0.06 23.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640251 Eh change -0.7836468E-05 Eh gradient norm : 0.0013563 Eh/α predicted -0.7140574E-05 ( -8.88%) displ. norm : 0.0990284 α lambda -0.1859069E-04 maximum displ.: 0.0499151 α in ANC's #6, #13, #9, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -140.3983289 -0.140398E+03 0.243E-02 0.06 0.0 T 2 -140.3957403 0.258862E-02 0.125E-01 0.07 1.0 T 3 -140.3983617 -0.262142E-02 0.162E-02 0.06 1.0 T 4 -140.3983655 -0.380017E-05 0.142E-02 0.06 1.0 T 5 -140.3983263 0.392015E-04 0.190E-02 0.06 1.0 T 6 -140.3983756 -0.492788E-04 0.311E-03 0.06 3.4 T 7 -140.3983765 -0.921735E-06 0.134E-03 0.06 7.8 T 8 -140.3983765 -0.253273E-07 0.499E-04 0.06 21.0 T 9 -140.3983765 -0.950001E-08 0.265E-04 0.06 39.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640341 Eh change -0.8974122E-05 Eh gradient norm : 0.0015036 Eh/α predicted -0.9337091E-05 ( 4.04%) displ. norm : 0.0254393 α lambda -0.9041177E-05 maximum displ.: 0.0101756 α in ANC's #6, #9, #27, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -140.3976035 -0.140398E+03 0.867E-03 0.06 0.0 T 2 -140.3973017 0.301736E-03 0.423E-02 0.06 1.0 T 3 -140.3976030 -0.301221E-03 0.720E-03 0.06 1.5 T 4 -140.3976036 -0.606806E-06 0.774E-03 0.06 1.4 T 5 -140.3976062 -0.262983E-05 0.491E-03 0.06 2.1 T 6 -140.3976085 -0.227641E-05 0.223E-03 0.06 4.7 T 7 -140.3976089 -0.421808E-06 0.503E-04 0.06 20.8 T 8 -140.3976089 -0.892337E-08 0.140E-04 0.06 74.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640438 Eh change -0.9665159E-05 Eh gradient norm : 0.0006642 Eh/α predicted -0.4522313E-05 ( -53.21%) displ. norm : 0.0677661 α lambda -0.8776213E-05 maximum displ.: 0.0367097 α in ANC's #6, #9, #4, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -140.3968407 -0.140397E+03 0.151E-02 0.06 0.0 T 2 -140.3964662 0.374504E-03 0.484E-02 0.06 1.0 T 3 -140.3967844 -0.318139E-03 0.211E-02 0.06 1.0 T 4 -140.3968261 -0.417389E-04 0.152E-02 0.06 1.0 T 5 -140.3968327 -0.660867E-05 0.120E-02 0.06 1.0 T 6 -140.3968473 -0.145681E-04 0.359E-03 0.06 2.9 T 7 -140.3968482 -0.968196E-06 0.584E-04 0.06 18.0 T 8 -140.3968483 -0.165646E-07 0.222E-04 0.06 47.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640523 Eh change -0.8566840E-05 Eh gradient norm : 0.0004669 Eh/α predicted -0.4398286E-05 ( -48.66%) displ. norm : 0.0851132 α lambda -0.5482727E-05 maximum displ.: 0.0479819 α in ANC's #6, #9, #4, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -140.3963639 -0.140396E+03 0.161E-02 0.06 0.0 T 2 -140.3963025 0.613629E-04 0.248E-02 0.06 1.0 T 3 -140.3962569 0.455623E-04 0.266E-02 0.07 1.0 T 4 -140.3963043 -0.473952E-04 0.217E-02 0.06 1.0 T 5 -140.3963335 -0.291366E-04 0.166E-02 0.06 1.0 T 6 -140.3963659 -0.324305E-04 0.300E-03 0.06 3.5 T 7 -140.3963665 -0.599740E-06 0.610E-04 0.06 17.2 T 8 -140.3963665 -0.405871E-08 0.205E-04 0.06 51.2 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640588 Eh change -0.6419167E-05 Eh gradient norm : 0.0006882 Eh/α predicted -0.2752373E-05 ( -57.12%) displ. norm : 0.1183699 α lambda -0.7228799E-05 maximum displ.: 0.0655752 α in ANC's #6, #9, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -140.3962552 -0.140396E+03 0.218E-02 0.06 0.0 T 2 -140.3962044 0.507538E-04 0.294E-02 0.06 1.0 T 3 -140.3962174 -0.129124E-04 0.199E-02 0.07 1.0 T 4 -140.3961950 0.223736E-04 0.262E-02 0.06 1.0 T 5 -140.3962135 -0.184956E-04 0.168E-02 0.06 1.0 T 6 -140.3962523 -0.388710E-04 0.679E-03 0.06 1.5 T 7 -140.3962591 -0.679752E-05 0.111E-03 0.06 9.4 T 8 -140.3962592 -0.641844E-07 0.329E-04 0.06 31.9 T 9 -140.3962592 -0.247934E-08 0.255E-04 0.06 41.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640674 Eh change -0.8692431E-05 Eh gradient norm : 0.0006652 Eh/α predicted -0.3638586E-05 ( -58.14%) displ. norm : 0.1634529 α lambda -0.9181254E-05 maximum displ.: 0.0893003 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -140.3966260 -0.140397E+03 0.294E-02 0.07 0.0 T 2 -140.3965419 0.840997E-04 0.407E-02 0.06 1.0 T 3 -140.3965478 -0.586414E-05 0.270E-02 0.07 1.0 T 4 -140.3961547 0.393100E-03 0.565E-02 0.07 1.0 T 5 -140.3964376 -0.282955E-03 0.363E-02 0.06 1.0 T 6 -140.3966312 -0.193522E-03 0.508E-03 0.07 2.1 T 7 -140.3966328 -0.167786E-05 0.159E-03 0.06 6.6 T 8 -140.3966329 -0.963985E-07 0.458E-04 0.06 22.9 T 9 -140.3966329 -0.421318E-08 0.354E-04 0.06 29.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640773 Eh change -0.9847392E-05 Eh gradient norm : 0.0004178 Eh/α predicted -0.4647123E-05 ( -52.81%) displ. norm : 0.1357817 α lambda -0.5659939E-05 maximum displ.: 0.0727067 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -140.3968023 -0.140397E+03 0.242E-02 0.07 0.0 T 2 -140.3967558 0.464898E-04 0.339E-02 0.06 1.0 T 3 -140.3967390 0.167988E-04 0.230E-02 0.07 1.0 T 4 -140.3964194 0.319665E-03 0.495E-02 0.07 1.0 T 5 -140.3967287 -0.309345E-03 0.238E-02 0.06 1.0 T 6 -140.3968041 -0.754221E-04 0.470E-03 0.07 2.2 T 7 -140.3968062 -0.204233E-05 0.122E-03 0.07 8.6 T 8 -140.3968062 -0.307787E-07 0.378E-04 0.07 27.8 T 9 -140.3968062 -0.995357E-09 0.286E-04 0.07 36.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640830 Eh change -0.5666279E-05 Eh gradient norm : 0.0003059 Eh/α predicted -0.2853537E-05 ( -49.64%) displ. norm : 0.0785699 α lambda -0.2765423E-05 maximum displ.: 0.0388828 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -140.3970698 -0.140397E+03 0.140E-02 0.07 0.0 T 2 -140.3970588 0.109349E-04 0.196E-02 0.07 1.0 T 3 -140.3970426 0.162241E-04 0.142E-02 0.07 1.0 T 4 -140.3969516 0.910318E-04 0.273E-02 0.07 1.0 T 5 -140.3970582 -0.106620E-03 0.989E-03 0.06 1.1 T 6 -140.3970689 -0.107355E-04 0.377E-03 0.07 2.8 T 7 -140.3970707 -0.172726E-05 0.703E-04 0.07 14.9 T 8 -140.3970707 -0.548644E-08 0.214E-04 0.07 48.9 T 9 -140.3970707 -0.178943E-09 0.144E-04 0.07 73.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -138.2640859 Eh change -0.2940757E-05 Eh gradient norm : 0.0002324 Eh/α predicted -0.1387462E-05 ( -52.82%) displ. norm : 0.0450835 α lambda -0.1856575E-05 maximum displ.: 0.0250220 α in ANC's #3, #6, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 103 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0324378 Eh -20.3550 kcal/mol total RMSD : 2.0724817 a0 1.0967 Å total power (kW/mol): -0.8268486 (step) -7.6236 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.171 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.367 sec ( 3.284%) ANC generation ... 0 min, 0.025 sec ( 0.228%) coordinate transformation ... 0 min, 0.006 sec ( 0.056%) single point calculation ... 0 min, 10.696 sec ( 95.742%) optimization log ... 0 min, 0.030 sec ( 0.268%) hessian update ... 0 min, 0.005 sec ( 0.042%) rational function ... 0 min, 0.019 sec ( 0.174%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -2.88276716202781 3.81698371560354 7.19849273542622 Mo -2.19926751398581 2.03349434116700 6.91594082835184 N -1.89433650863384 1.03102531806840 8.51019545578426 C -0.84243018713764 1.30394100729602 9.47526583304105 C -0.41911281417608 2.76254677876724 9.29604618215676 N -0.44494385493110 3.07429672610257 7.86219394525629 C -0.61172199853186 4.51457636974030 7.64300182692099 C -2.08687979358233 4.86542304196665 7.81410412060254 C 0.77568709979161 2.58495328512197 7.21099632975513 C 0.50416063171387 2.44714907351927 5.71459347109139 N -0.85912236772482 1.98484703469710 5.56336411213094 H -2.28350497412022 5.83536096393391 7.33359976313211 H -2.35662133864031 4.97326280357686 8.87898983748328 H -0.32230249216076 4.74519230100452 6.61307407840728 H 0.01946664854118 5.09871835155762 8.32601973856038 H 1.21498570536388 1.73097311050334 5.27762690977918 H 0.64555250308613 3.40604930912254 5.18732506169449 H 1.00369420628338 1.59263926196332 7.61308205300113 H 1.62623298551044 3.25134149827511 7.40699354722035 H -1.19983752981987 1.15410602409481 10.50154181757933 H 0.00586497264430 0.61634712377094 9.32249065494171 H -1.15164809774598 3.39914970867718 9.80061742800792 H 0.57177786140441 2.95459467551661 9.72814101822863 C -4.23793466403821 4.30494976215461 6.95195335850637 C -5.12105617127663 3.26537155850753 6.34406735260168 C -5.62542358425446 3.34883866053065 5.10670128454792 C -6.41727128224846 2.30783124707751 4.48160957928694 N -6.15539489510303 1.04469166063731 4.82538028717426 C -6.81431104620834 0.08493934186827 4.18879667441354 N -7.74524942450325 0.21119311521369 3.28189491428215 C -8.08575236784569 1.48019545672606 2.94472493202618 C -9.11530041151264 1.68376332432727 2.01011772626445 C -9.48151787808765 2.95657886627845 1.65559549198253 C -8.83979536021687 4.06230571099180 2.22362625539774 C -7.83333355313270 3.89063257371592 3.13999953934440 C -7.42698398975309 2.59963599154863 3.51841491501094 C -1.17293120958863 1.51881661346403 4.21677793161991 C -1.73897376143436 0.13474650998649 4.26532401712920 C -2.81522826505497 -0.32479352837322 3.60366757987950 C -3.72803763470577 0.40538429971387 2.75621468010836 N -3.63402047042007 1.74035196052833 2.70413437320330 C -4.49881000319525 2.39766858367888 1.95072265092933 N -5.43729465403984 1.91347786684343 1.17934295998456 C -5.55743599378395 0.56104016962021 1.17184314669782 C -6.53197213814813 -0.01603144717992 0.34203614344414 C -6.69236088085264 -1.37736318564945 0.30636152350017 C -5.88305171248451 -2.19790835418780 1.09476205525652 C -4.91764431580143 -1.65744205434778 1.90843081221994 C -4.72103417122701 -0.26727063794046 1.97135723503814 C -2.92460275229558 0.12351492860419 9.00891796128393 C -4.05612051385253 0.96228118638197 9.51708801524008 C -5.33937133403361 0.91002867458176 9.11543486747962 C -5.93566084434910 -0.03215339411646 8.20100679938030 N -5.26959150116789 -1.15962576288764 7.91762878908568 C -5.86499939894233 -2.05806405792452 7.15256193891132 N -7.06976779924078 -2.01676115692797 6.64213967996756 C -7.76645547436365 -0.87114157975001 6.85574132878054 C -9.04024983517262 -0.74328785615353 6.27656401707325 C -9.74979744850199 0.42220982025183 6.41930860347965 C -9.21237894458248 1.48662268751933 7.14714193767530 C -7.97997851955499 1.37622594268218 7.74400317404439 C -7.22835047147841 0.19459367756622 7.62798756358141 H -4.19156619960284 5.17717062790898 6.27923696767556 H -4.67701238733407 4.63621884699360 7.91057851925066 H -5.38356768201854 2.42672360518393 6.97130394028900 H -5.43251647975444 4.22493387137550 4.50074277762512 H -6.53615954024482 -0.92823346492920 4.44687051482692 H -9.59569322251217 0.81302887679556 1.59122647711576 H -10.27171089210643 3.11158489564823 0.93566968379808 H -9.14444487635719 5.05816117519299 1.93762322726978 H -7.35497284475672 4.75154221793961 3.58238439507474 H -0.26092203502777 1.50056164007831 3.60068920041690 H -1.91064630241288 2.17564553842811 3.74114901197346 H -1.17683694595761 -0.56201327418981 4.88399826597306 H -3.05497067253017 -1.37153977799223 3.73001969368203 H -4.39842527234529 3.47928921671503 1.95874161566080 H -7.14640410107517 0.64698384175829 -0.24759259555303 H -7.44742119906781 -1.81962921690342 -0.32630837781019 H -6.02001159479910 -3.26888030775198 1.06558253505154 H -4.30792515845852 -2.31953222486319 2.50512392495452 H -2.52861807781249 -0.52069343092647 9.80737104356634 H -3.29654199612270 -0.51032057924472 8.19809505958692 H -3.77477733117982 1.72298051296532 10.24002007579136 H -6.02488523540729 1.63782550136461 9.52928584776612 H -5.28651588135228 -2.95384813678583 6.94484447581103 H -9.41943886175097 -1.57115530911792 5.69741654433843 H -10.72020951722017 0.52604294149876 5.95604092852180 H -9.77211832719122 2.40646875763086 7.23534983808868 H -7.58509992196311 2.21961604475477 8.28988282491727 N -3.50756912965404 1.21397371417890 6.16501286894910 H -4.31636961855072 0.82602889662120 5.69812687102670 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9308 N1-C8=1.4531 N1-C24=1.4613 Mo2-N1=1.9308 Mo2-N3=1.9078 Mo2-N6=2.2486 Mo2-N11=1.9047 Mo2-N90=1.7167 N3-Mo2=1.9078 N3-C4=1.4534 N3-C50=1.4607 C4-N3=1.4534 C4-C5=1.5293 C4-H20=1.0970 C4-H21=1.1026 C5-C4=1.5293 C5-N6=1.4676 C5-H22=1.0938 C5-H23=1.0979 N6-Mo2=2.2486 N6-C5=1.4676 N6-C7=1.4664 N6-C9=1.4675 C7-N6=1.4664 C7-C8=1.5259 C7-H14=1.0944 C7-H15=1.0982 C8-N1=1.4531 C8-C7=1.5259 C8-H12=1.1001 C8-H13=1.1038 C9-N6=1.4675 C9-C10=1.5271 C9-H18=1.0947 C9-H19=1.0981 C10-C9=1.5271 C10-N11=1.4475 C10-H16=1.0996 C10-H17=1.1034 N11-Mo2=1.9047 N11-C10=1.4475 N11-C37=1.4591 H12-C8=1.1001 H13-C8=1.1038 H14-C7=1.0944 H15-C7=1.0982 H16-C10=1.0996 H17-C10=1.1034 H18-C9=1.0947 H19-C9=1.0981 H20-C4=1.0970 H21-C4=1.1026 H22-C5=1.0938 H23-C5=1.0979 C24-N1=1.4613 C24-C25=1.4934 C24-H63=1.1025 C24-H64=1.1052 C25-C24=1.4934 C25-C26=1.3388 C25-H65=1.0797 C26-C25=1.3388 C26-C27=1.4496 C26-H66=1.0826 C27-C26=1.4496 C27-N28=1.3350 C27-C36=1.4256 N28-C27=1.3350 N28-C29=1.3269 C29-N28=1.3269 C29-N30=1.3058 C29-H67=1.0819 N30-C29=1.3058 N30-C31=1.3565 C31-N30=1.3565 C31-C32=1.4053 C31-C36=1.4199 C32-C31=1.4053 C32-C33=1.3711 C32-H68=1.0791 C33-C32=1.3711 C33-C34=1.3990 C33-H69=1.0802 C34-C33=1.3990 C34-C35=1.3719 C34-H70=1.0800 C35-C34=1.3719 C35-C36=1.4053 C35-H71=1.0797 C36-C27=1.4256 C36-C31=1.4199 C36-C35=1.4053 C37-N11=1.4591 C37-C38=1.4961 C37-H72=1.1008 C37-H73=1.0963 C38-C37=1.4961 C38-C39=1.3444 C38-H74=1.0882 C39-C38=1.3444 C39-C40=1.4438 C39-H75=1.0813 C40-C39=1.4438 C40-N41=1.3393 C40-C49=1.4334 N41-C40=1.3393 N41-C42=1.3220 C42-N41=1.3220 C42-N43=1.3078 C42-H76=1.0863 N43-C42=1.3078 N43-C44=1.3578 C44-N43=1.3578 C44-C45=1.4040 C44-C49=1.4230 C45-C44=1.4040 C45-C46=1.3712 C45-H77=1.0792 C46-C45=1.3712 C46-C47=1.3964 C46-H78=1.0798 C47-C46=1.3964 C47-C48=1.3734 C47-H79=1.0801 C48-C47=1.3734 C48-C49=1.4054 C48-H80=1.0799 C49-C40=1.4334 C49-C44=1.4230 C49-C48=1.4054 C50-N3=1.4607 C50-C51=1.4974 C50-H81=1.0997 C50-H82=1.0943 C51-C50=1.4974 C51-C52=1.3457 C51-H83=1.0865 C52-C51=1.3457 C52-C53=1.4420 C52-H84=1.0821 C53-C52=1.4420 C53-N54=1.3398 C53-C62=1.4321 N54-C53=1.3398 N54-C55=1.3218 C55-N54=1.3218 C55-N56=1.3091 C55-H85=1.0864 N56-C55=1.3091 N56-C57=1.3577 C57-N56=1.3577 C57-C58=1.4051 C57-C62=1.4219 C58-C57=1.4051 C58-C59=1.3719 C58-H86=1.0791 C59-C58=1.3719 C59-C60=1.3970 C59-H87=1.0803 C60-C59=1.3970 C60-C61=1.3738 C60-H88=1.0804 C61-C60=1.3738 C61-C62=1.4052 C61-H89=1.0795 C62-C53=1.4321 C62-C57=1.4219 C62-C61=1.4052 H63-C24=1.1025 H64-C24=1.1052 H65-C25=1.0797 H66-C26=1.0826 H67-C29=1.0819 H68-C32=1.0791 H69-C33=1.0802 H70-C34=1.0800 H71-C35=1.0797 H72-C37=1.1008 H73-C37=1.0963 H74-C38=1.0882 H75-C39=1.0813 H76-C42=1.0863 H77-C45=1.0792 H78-C46=1.0798 H79-C47=1.0801 H80-C48=1.0799 H81-C50=1.0997 H82-C50=1.0943 H83-C51=1.0865 H84-C52=1.0821 H85-C55=1.0864 H86-C58=1.0791 H87-C59=1.0803 H88-C60=1.0804 H89-C61=1.0795 N90-Mo2=1.7167 N90-H91=1.0113 H91-N90=1.0113 C H Rav=1.0896 sigma=0.0093 Rmin=1.0791 Rmax=1.1052 39 C C Rav=1.4196 sigma=0.0518 Rmin=1.3388 Rmax=1.5293 33 N H Rav=1.0113 sigma=0.0000 Rmin=1.0113 Rmax=1.0113 1 N C Rav=1.3865 sigma=0.0650 Rmin=1.3058 Rmax=1.4676 21 Mo N Rav=1.9417 sigma=0.1717 Rmin=1.7167 Rmax=2.2486 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.31 C24-N1-Mo2=127.74 C24-N1-C8=109.78 N3-Mo2-N1=114.81 N6-Mo2-N1= 77.70 N6-Mo2-N3= 76.52 N11-Mo2-N1=112.12 N11-Mo2-N3=117.88 N11-Mo2-N6= 76.21 N90-Mo2-N1=103.60 N90-Mo2-N3=103.68 N90-Mo2-N6=178.37 N90-Mo2-N11=102.32 C4-N3-Mo2=124.88 C50-N3-Mo2=119.94 C50-N3-C4=113.60 C5-C4-N3=107.55 H20-C4-N3=111.08 H20-C4-C5=109.27 H21-C4-N3=110.35 H21-C4-C5=111.44 H21-C4-H20=107.16 N6-C5-C4=108.19 H22-C5-C4=108.40 H22-C5-N6=108.38 H23-C5-C4=111.75 H23-C5-N6=111.30 H23-C5-H22=108.73 C5-N6-Mo2=109.06 C7-N6-Mo2=107.64 C7-N6-C5=110.90 C9-N6-Mo2=107.93 C9-N6-C5=110.37 C9-N6-C7=110.84 C8-C7-N6=108.60 H14-C7-N6=108.52 H14-C7-C8=108.22 H15-C7-N6=111.35 H15-C7-C8=111.32 H15-C7-H14=108.74 C7-C8-N1=108.43 H12-C8-N1=110.68 H12-C8-C7=109.06 H13-C8-N1=110.20 H13-C8-C7=111.52 H13-C8-H12=106.95 C10-C9-N6=108.48 H18-C9-N6=108.21 H18-C9-C10=108.37 H19-C9-N6=111.27 H19-C9-C10=111.55 H19-C9-H18=108.86 N11-C10-C9=107.38 H16-C10-C9=109.47 H16-C10-N11=111.06 H17-C10-C9=111.53 H17-C10-N11=110.38 H17-C10-H16=107.05 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 68.05 N3-Mo2-N1-C24=253.17 N6-Mo2-N1-C8=359.37 N6-Mo2-N1-C24=184.50 N11-Mo2-N1-C8=289.97 N11-Mo2-N1-C24=115.10 N90-Mo2-N1-C8=180.38 N90-Mo2-N1-C24= 5.50 C4-N3-Mo2-N1=289.98 C4-N3-Mo2-N6=359.36 C4-N3-Mo2-N11= 65.54 C4-N3-Mo2-N90=177.70 C50-N3-Mo2-N1= 94.73 C50-N3-Mo2-N6=164.11 C50-N3-Mo2-N11=230.28 C50-N3-Mo2-N90=342.44 C5-C4-N3-Mo2= 21.57 C5-C4-N3-C50=215.98 H20-C4-N3-Mo2=141.11 H20-C4-N3-C50=335.52 H21-C4-N3-Mo2=259.81 H21-C4-N3-C50= 94.22 N6-C5-C4-N3=322.21 N6-C5-C4-H20=201.52 N6-C5-C4-H21= 83.28 H22-C5-C4-N3= 79.54 H22-C5-C4-H20=318.85 H22-C5-C4-H21=200.61 H23-C5-C4-N3=199.34 H23-C5-C4-H20= 78.65 H23-C5-C4-H21=320.41 C5-N6-Mo2-N1= 98.03 C5-N6-Mo2-N3=338.43 C5-N6-Mo2-N11=214.80 C5-N6-Mo2-N90=241.28 C7-N6-Mo2-N1=337.64 C7-N6-Mo2-N3=218.04 C7-N6-Mo2-N11= 94.41 C7-N6-Mo2-N90=120.89 C9-N6-Mo2-N1=217.96 C9-N6-Mo2-N3= 98.35 C9-N6-Mo2-N11=334.72 C9-N6-Mo2-N90= 1.20 Mo2-N6-C5-C4= 37.74 Mo2-N6-C5-H22=280.40 Mo2-N6-C5-H23=160.89 C7-N6-C5-C4=156.10 C7-N6-C5-H22= 38.76 C7-N6-C5-H23=279.25 C9-N6-C5-C4=279.34 C9-N6-C5-H22=161.99 C9-N6-C5-H23= 42.48 C8-C7-N6-Mo2= 39.47 C8-C7-N6-C5=280.25 C8-C7-N6-C9=157.29 H14-C7-N6-Mo2=282.03 H14-C7-N6-C5=162.81 H14-C7-N6-C9= 39.85 H15-C7-N6-Mo2=162.39 H15-C7-N6-C5= 43.17 H15-C7-N6-C9=280.21 C7-C8-N1-Mo2= 22.64 C7-C8-N1-C24=198.34 H12-C8-N1-Mo2=142.22 H12-C8-N1-C24=317.92 H13-C8-N1-Mo2=260.32 H13-C8-N1-C24= 76.02 N1-C8-C7-N6=319.51 N1-C8-C7-H14= 77.13 N1-C8-C7-H15=196.57 H12-C8-C7-N6=198.92 H12-C8-C7-H14=316.54 H12-C8-C7-H15= 75.98 H13-C8-C7-N6= 81.03 H13-C8-C7-H14=198.65 H13-C8-C7-H15=318.09 C10-C9-N6-Mo2= 40.08 C10-C9-N6-C5=159.17 C10-C9-N6-C7=282.44 H18-C9-N6-Mo2=282.70 H18-C9-N6-C5= 41.80 H18-C9-N6-C7=165.06 H19-C9-N6-Mo2=163.15 H19-C9-N6-C5=282.25 H19-C9-N6-C7= 45.51 N11-C10-C9-N6=323.25 N11-C10-C9-H18= 80.52 N11-C10-C9-H19=200.35 H16-C10-C9-N6=202.59 H16-C10-C9-H18=319.87 H16-C10-C9-H19= 79.69 H17-C10-C9-N6= 84.31 H17-C10-C9-H18=201.58 H17-C10-C9-H19=321.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 250 : : # atomic orbitals 249 : : # shells 143 : : # electrons 257 : : 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 -140.3970707 -0.140397E+03 0.933E-05 0.07 0.0 T 2 -140.3970707 0.428645E-08 0.219E-04 0.07 47.8 T 3 -140.3970707 0.307654E-08 0.212E-04 0.07 49.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7151115 -19.4592 ... ... ... ... 123 2.0000 -0.3871961 -10.5361 124 2.0000 -0.3813786 -10.3778 125 2.0000 -0.3700224 -10.0688 126 2.0000 -0.3602620 -9.8032 127 2.0000 -0.3574753 -9.7274 128 2.0000 -0.3567564 -9.7078 129 0.7739 -0.2949179 -8.0251 (HOMO) 130 0.2134 -0.2925092 -7.9596 (LUMO) 131 0.0127 -0.2896100 -7.8807 132 -0.2687958 -7.3143 133 -0.2592327 -7.0541 134 -0.2459883 -6.6937 ... ... ... 249 1.6384240 44.5838 ------------------------------------------------------------- HL-Gap 0.0024087 Eh 0.0655 eV Fermi-level -0.3097929 Eh -8.4299 eV SCC (total) 0 d, 0 h, 0 min, 0.059 sec SCC setup ... 0 min, 0.001 sec ( 2.478%) Dispersion ... 0 min, 0.001 sec ( 1.858%) classical contributions ... 0 min, 0.000 sec ( 0.166%) integral evaluation ... 0 min, 0.007 sec ( 11.824%) iterations ... 0 min, 0.022 sec ( 37.395%) molecular gradient ... 0 min, 0.027 sec ( 44.876%) printout ... 0 min, 0.001 sec ( 1.357%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.264085890910 Eh :: :: total w/o Gsasa/hb -138.224302639872 Eh :: :: gradient norm 0.000229880451 Eh/a0 :: :: HOMO-LUMO gap 0.065543863920 eV :: ::.................................................:: :: SCC energy -140.397070672831 Eh :: :: -> isotropic ES 0.187495544958 Eh :: :: -> anisotropic ES 0.012795155506 Eh :: :: -> anisotropic XC 0.104799170541 Eh :: :: -> dispersion -0.154226275585 Eh :: :: -> Gsolv -0.087287394145 Eh :: :: -> Gelec -0.047504143107 Eh :: :: -> Gsasa -0.044307130910 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.123739307148 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00024 estimated CPU time 40.02 min estimated wall time 3.34 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 9.09 11.94 17.10 25.22 26.19 30.92 eigval : 37.33 42.55 48.43 56.05 59.07 63.98 eigval : 68.22 72.52 87.01 100.18 105.90 113.52 eigval : 117.47 129.00 144.61 160.33 163.01 164.13 eigval : 169.56 174.93 185.56 186.69 200.19 202.04 eigval : 206.04 208.42 226.18 234.08 247.46 252.37 eigval : 262.78 268.33 280.82 289.42 297.40 309.49 eigval : 315.81 325.90 341.33 364.85 374.72 376.53 eigval : 381.33 391.88 394.57 403.87 408.14 421.69 eigval : 422.97 432.96 434.93 438.07 443.50 467.64 eigval : 475.86 482.33 489.65 495.75 496.63 505.06 eigval : 512.88 521.44 523.12 523.63 529.67 541.87 eigval : 546.96 562.88 576.86 598.57 604.81 610.45 eigval : 615.00 623.41 634.01 646.99 656.26 720.81 eigval : 724.82 728.99 740.72 751.33 753.05 757.93 eigval : 763.74 767.37 771.33 776.50 783.75 787.09 eigval : 798.73 804.40 805.20 806.69 824.65 855.89 eigval : 856.19 862.08 867.08 870.26 883.68 885.16 eigval : 888.26 889.66 894.20 895.04 895.85 897.73 eigval : 900.03 902.90 916.52 916.86 919.52 922.21 eigval : 928.04 936.84 948.80 959.45 966.92 986.59 eigval : 995.49 1014.40 1019.87 1022.15 1037.85 1040.48 eigval : 1043.72 1046.87 1047.85 1058.59 1068.77 1073.24 eigval : 1074.25 1079.81 1081.79 1084.17 1093.32 1104.04 eigval : 1109.51 1119.28 1127.84 1139.06 1145.28 1146.66 eigval : 1147.69 1150.01 1170.98 1175.64 1177.89 1182.12 eigval : 1183.30 1186.13 1190.26 1204.11 1208.82 1213.31 eigval : 1215.56 1216.69 1221.83 1224.31 1227.45 1232.69 eigval : 1233.43 1238.60 1240.78 1243.05 1249.62 1261.31 eigval : 1266.48 1271.02 1273.30 1274.90 1279.83 1283.72 eigval : 1291.17 1299.32 1309.10 1314.36 1320.30 1321.75 eigval : 1323.85 1326.90 1333.29 1337.11 1340.18 1345.22 eigval : 1351.41 1357.77 1364.31 1374.80 1375.97 1379.99 eigval : 1390.02 1395.06 1419.63 1421.13 1423.66 1429.38 eigval : 1431.73 1443.47 1443.91 1445.20 1455.93 1458.05 eigval : 1459.35 1463.88 1483.62 1487.14 1489.14 1501.48 eigval : 1505.93 1511.91 1532.06 1533.91 1548.88 1582.47 eigval : 1586.93 1589.41 1601.02 1609.52 1629.54 2802.35 eigval : 2816.59 2821.33 2835.24 2845.17 2857.88 2869.58 eigval : 2881.45 2884.83 2904.35 2905.40 2908.66 2912.09 eigval : 2917.59 2939.54 2954.28 2958.04 2963.32 2978.52 eigval : 3000.19 3001.48 3001.65 3046.59 3052.61 3058.59 eigval : 3067.13 3070.76 3074.53 3075.04 3077.83 3079.01 eigval : 3079.66 3084.09 3087.43 3088.13 3089.81 3097.75 eigval : 3099.46 3100.17 3397.13 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7151115 -19.4592 ... ... ... ... 117 2.0000 -0.3965936 -10.7919 118 2.0000 -0.3933685 -10.7041 119 2.0000 -0.3927188 -10.6864 120 2.0000 -0.3923305 -10.6759 121 2.0000 -0.3886846 -10.5766 122 2.0000 -0.3882069 -10.5636 123 2.0000 -0.3871953 -10.5361 124 2.0000 -0.3813782 -10.3778 125 2.0000 -0.3700222 -10.0688 126 2.0000 -0.3602616 -9.8032 127 2.0000 -0.3574760 -9.7274 128 2.0000 -0.3567558 -9.7078 129 0.7739 -0.2949177 -8.0251 (HOMO) 130 0.2135 -0.2925097 -7.9596 (LUMO) 131 0.0127 -0.2896092 -7.8807 132 -0.2687956 -7.3143 133 -0.2592325 -7.0541 134 -0.2459880 -6.6937 135 -0.2407880 -6.5522 136 -0.2361259 -6.4253 137 -0.2295354 -6.2460 138 -0.2290690 -6.2333 139 -0.2268628 -6.1733 140 -0.1893551 -5.1526 ... ... ... 249 1.6384242 44.5838 ------------------------------------------------------------- HL-Gap 0.0024079 Eh 0.0655 eV Fermi-level -0.3097928 Eh -8.4299 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.246 26.412 7.633 2 42 Mo 4.957 0.631 355.875 38.800 3 7 N 2.682 -0.237 26.190 7.601 4 6 C 3.826 0.005 20.482 6.440 5 6 C 3.810 -0.016 20.859 6.501 6 7 N 3.523 -0.131 23.824 7.249 7 6 C 3.820 -0.015 20.834 6.496 8 6 C 3.845 0.007 20.422 6.428 9 6 C 3.820 -0.016 20.840 6.497 10 6 C 3.827 0.007 20.438 6.433 11 7 N 2.680 -0.233 26.114 7.590 12 1 H 0.923 0.063 2.164 2.300 13 1 H 0.923 0.057 2.233 2.337 14 1 H 0.924 0.083 1.950 2.184 15 1 H 0.923 0.078 1.998 2.211 16 1 H 0.923 0.067 2.124 2.279 17 1 H 0.923 0.058 2.227 2.334 18 1 H 0.924 0.085 1.931 2.173 19 1 H 0.923 0.078 2.002 2.213 20 1 H 0.924 0.071 2.072 2.251 21 1 H 0.923 0.061 2.192 2.316 22 1 H 0.924 0.083 1.950 2.184 23 1 H 0.923 0.077 2.010 2.217 24 6 C 3.805 0.014 20.336 6.420 25 6 C 2.904 -0.033 28.817 8.802 26 6 C 2.900 -0.056 29.401 8.891 27 6 C 2.962 0.122 25.316 8.253 28 7 N 1.839 -0.336 29.573 8.059 29 6 C 2.897 0.189 23.973 8.028 30 7 N 1.837 -0.347 29.856 8.097 31 6 C 2.991 0.121 25.338 8.257 32 6 C 2.920 -0.054 29.340 8.883 33 6 C 2.917 -0.030 28.751 8.793 34 6 C 2.916 -0.035 28.861 8.810 35 6 C 2.915 -0.049 29.220 8.864 36 6 C 2.978 -0.019 28.472 8.753 37 6 C 3.865 -0.007 20.655 6.463 38 6 C 2.895 -0.029 28.713 8.786 39 6 C 2.897 -0.059 29.454 8.898 40 6 C 2.952 0.112 25.534 8.288 41 7 N 1.837 -0.319 29.121 7.997 42 6 C 2.895 0.170 24.352 8.091 43 7 N 1.837 -0.342 29.734 8.081 44 6 C 2.992 0.121 25.322 8.255 45 6 C 2.921 -0.053 29.324 8.880 46 6 C 2.917 -0.030 28.760 8.794 47 6 C 2.916 -0.036 28.894 8.815 48 6 C 2.916 -0.054 29.336 8.882 49 6 C 2.975 -0.019 28.484 8.754 50 6 C 3.871 -0.007 20.661 6.463 51 6 C 2.896 -0.039 28.972 8.825 52 6 C 2.898 -0.060 29.486 8.903 53 6 C 2.954 0.106 25.648 8.307 54 7 N 1.837 -0.314 28.999 7.980 55 6 C 2.893 0.163 24.483 8.113 56 7 N 1.837 -0.336 29.569 8.058 57 6 C 2.990 0.117 25.407 8.268 58 6 C 2.921 -0.055 29.379 8.888 59 6 C 2.916 -0.036 28.886 8.813 60 6 C 2.916 -0.041 29.013 8.833 61 6 C 2.916 -0.054 29.352 8.884 62 6 C 2.976 -0.015 28.372 8.737 63 1 H 0.923 0.053 2.281 2.362 64 1 H 0.922 0.055 2.260 2.351 65 1 H 0.926 0.072 2.067 2.248 66 1 H 0.925 0.044 2.396 2.420 67 1 H 0.925 0.025 2.655 2.548 68 1 H 0.926 0.042 2.425 2.435 69 1 H 0.926 0.047 2.359 2.402 70 1 H 0.926 0.047 2.360 2.403 71 1 H 0.926 0.035 2.521 2.483 72 1 H 0.923 0.059 2.208 2.324 73 1 H 0.924 0.101 1.777 2.085 74 1 H 0.925 0.058 2.223 2.332 75 1 H 0.925 0.032 2.562 2.503 76 1 H 0.925 0.007 2.947 2.684 77 1 H 0.926 0.039 2.464 2.455 78 1 H 0.926 0.044 2.400 2.423 79 1 H 0.926 0.041 2.432 2.439 80 1 H 0.926 0.026 2.645 2.543 81 1 H 0.923 0.060 2.200 2.320 82 1 H 0.924 0.106 1.728 2.056 83 1 H 0.925 0.059 2.210 2.325 84 1 H 0.925 0.044 2.398 2.422 85 1 H 0.925 0.009 2.908 2.667 86 1 H 0.926 0.037 2.487 2.466 87 1 H 0.926 0.035 2.514 2.480 88 1 H 0.926 0.037 2.490 2.468 89 1 H 0.926 0.033 2.540 2.492 90 7 N 1.717 -0.466 33.198 8.522 91 1 H 0.861 0.233 0.953 1.529 Mol. C6AA /au·bohr⁶ : 112658.751266 Mol. C8AA /au·bohr⁸ : 3066288.396184 Mol. α(0) /au : 536.816188 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 3.372 -- 2 Mo 1.137 8 C 0.994 24 C 0.976 2 42 Mo 7.162 -- 90 N 2.204 11 N 1.175 3 N 1.165 1 N 1.137 6 N 0.359 3 7 N 3.397 -- 2 Mo 1.165 4 C 0.994 50 C 0.972 4 6 C 3.981 -- 3 N 0.994 5 C 0.987 20 H 0.958 21 H 0.945 5 6 C 3.967 -- 4 C 0.987 6 N 0.971 23 H 0.963 22 H 0.951 6 7 N 3.432 -- 9 C 0.972 7 C 0.972 5 C 0.971 2 Mo 0.359 7 6 C 3.968 -- 8 C 0.990 6 N 0.972 15 H 0.963 14 H 0.948 8 6 C 3.982 -- 1 N 0.994 7 C 0.990 12 H 0.956 13 H 0.944 9 6 C 3.968 -- 10 C 0.990 6 N 0.972 19 H 0.963 18 H 0.948 10 6 C 3.981 -- 11 N 0.999 9 C 0.990 16 H 0.954 17 H 0.945 11 7 N 3.396 -- 2 Mo 1.175 10 C 0.999 37 C 0.978 12 1 H 0.995 -- 8 C 0.956 13 1 H 0.996 -- 8 C 0.944 14 1 H 0.992 -- 7 C 0.948 15 1 H 0.992 -- 7 C 0.963 16 1 H 0.995 -- 10 C 0.954 17 1 H 0.995 -- 10 C 0.945 18 1 H 0.992 -- 9 C 0.948 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.994 -- 4 C 0.958 21 1 H 0.994 -- 4 C 0.945 22 1 H 0.993 -- 5 C 0.951 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.983 -- 25 C 1.011 1 N 0.976 63 H 0.951 64 H 0.943 25 6 C 3.919 -- 26 C 1.777 24 C 1.011 65 H 0.930 26 6 C 3.973 -- 25 C 1.777 27 C 1.108 66 H 0.952 27 6 C 3.891 -- 28 N 1.377 36 C 1.217 26 C 1.108 28 7 N 3.022 -- 27 C 1.377 29 C 1.363 29 6 C 3.955 -- 30 N 1.491 28 N 1.363 67 H 0.953 30 7 N 2.976 -- 29 C 1.491 31 C 1.251 31 6 C 3.967 -- 32 C 1.288 30 N 1.251 36 C 1.245 32 6 C 3.962 -- 33 C 1.525 31 C 1.288 68 H 0.968 35 C 0.107 33 6 C 3.966 -- 32 C 1.525 34 C 1.344 69 H 0.970 34 6 C 3.972 -- 35 C 1.524 33 C 1.344 70 H 0.970 35 6 C 3.956 -- 34 C 1.524 36 C 1.299 71 H 0.965 32 C 0.107 36 6 C 3.985 -- 35 C 1.299 31 C 1.245 27 C 1.217 37 6 C 3.975 -- 38 C 1.008 11 N 0.978 72 H 0.945 73 H 0.914 38 6 C 3.885 -- 39 C 1.745 37 C 1.008 74 H 0.941 39 6 C 3.972 -- 38 C 1.745 40 C 1.138 75 H 0.957 40 6 C 3.868 -- 41 N 1.355 49 C 1.207 39 C 1.138 41 7 N 3.022 -- 42 C 1.386 40 C 1.355 42 6 C 3.958 -- 43 N 1.478 41 N 1.386 76 H 0.955 43 7 N 2.951 -- 42 C 1.478 44 C 1.248 44 6 C 3.965 -- 45 C 1.293 43 N 1.248 49 C 1.243 45 6 C 3.958 -- 46 C 1.515 44 C 1.293 77 H 0.968 48 C 0.104 46 6 C 3.962 -- 45 C 1.515 47 C 1.352 78 H 0.970 47 6 C 3.968 -- 48 C 1.513 46 C 1.352 79 H 0.970 48 6 C 3.950 -- 47 C 1.513 49 C 1.306 80 H 0.962 45 C 0.104 49 6 C 3.984 -- 48 C 1.306 44 C 1.243 40 C 1.207 50 6 C 3.973 -- 51 C 1.005 3 N 0.972 81 H 0.947 82 H 0.911 51 6 C 3.868 -- 52 C 1.732 50 C 1.005 83 H 0.948 52 6 C 3.966 -- 51 C 1.732 53 C 1.139 84 H 0.957 53 6 C 3.857 -- 54 N 1.349 62 C 1.205 52 C 1.139 54 7 N 3.005 -- 55 C 1.390 53 C 1.349 55 6 C 3.955 -- 56 N 1.476 54 N 1.390 85 H 0.956 56 7 N 2.948 -- 55 C 1.476 57 C 1.248 57 6 C 3.966 -- 58 C 1.290 56 N 1.248 62 C 1.245 58 6 C 3.953 -- 59 C 1.514 57 C 1.290 86 H 0.969 61 C 0.104 59 6 C 3.963 -- 58 C 1.514 60 C 1.353 87 H 0.970 60 6 C 3.969 -- 61 C 1.511 59 C 1.353 88 H 0.970 61 6 C 3.948 -- 60 C 1.511 62 C 1.306 89 H 0.963 58 C 0.104 62 6 C 3.984 -- 61 C 1.306 57 C 1.245 53 C 1.205 63 1 H 0.996 -- 24 C 0.951 64 1 H 0.993 -- 24 C 0.943 65 1 H 0.994 -- 25 C 0.930 66 1 H 0.996 -- 26 C 0.952 67 1 H 0.999 -- 29 C 0.953 68 1 H 0.998 -- 32 C 0.968 69 1 H 0.997 -- 33 C 0.970 70 1 H 0.997 -- 34 C 0.970 71 1 H 0.999 -- 35 C 0.965 72 1 H 0.991 -- 37 C 0.945 73 1 H 0.987 -- 37 C 0.914 74 1 H 0.995 -- 38 C 0.941 75 1 H 0.998 -- 39 C 0.957 76 1 H 0.999 -- 42 C 0.955 77 1 H 0.998 -- 45 C 0.968 78 1 H 0.997 -- 46 C 0.970 79 1 H 0.998 -- 47 C 0.970 80 1 H 0.999 -- 48 C 0.962 81 1 H 0.991 -- 50 C 0.947 82 1 H 0.987 -- 50 C 0.911 83 1 H 0.995 -- 51 C 0.948 84 1 H 0.997 -- 52 C 0.957 85 1 H 0.999 -- 55 C 0.956 86 1 H 0.998 -- 58 C 0.969 87 1 H 0.998 -- 59 C 0.970 88 1 H 0.998 -- 60 C 0.970 89 1 H 0.999 -- 61 C 0.963 90 7 N 3.396 -- 2 Mo 2.204 91 H 0.879 91 1 H 0.944 -- 90 N 0.879 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.560 4.460 5.003 full: 7.500 4.770 4.975 25.890 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -158.868 -20.791 19.721 90.485 113.159 139.147 q+dip: -155.788 -25.517 24.997 97.498 122.362 130.791 full: -155.348 -25.240 20.261 88.240 120.934 135.087 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 758.7698539 center of mass at/Å : -4.5693648 1.3699867 5.4655294 moments of inertia/u·Å² : 0.5312872E+04 0.1020860E+05 0.1155647E+05 rotational constants/cm⁻¹ : 0.3172979E-02 0.1651317E-02 0.1458719E-02 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9307621 (max) 2 42 Mo 3 7 N 1.9077672 3 7 N 4 6 C 1.4533930 4 6 C 5 6 C 1.5293294 5 6 C 6 7 N 1.4675789 6 7 N 7 6 C 1.4663785 1 7 N 8 6 C 1.4531481 7 6 C 8 6 C 1.5259293 6 7 N 9 6 C 1.4674657 9 6 C 10 6 C 1.5270686 2 42 Mo 11 7 N 1.9046837 10 6 C 11 7 N 1.4474579 8 6 C 12 1 H 1.1001480 8 6 C 13 1 H 1.1037988 7 6 C 14 1 H 1.0943942 7 6 C 15 1 H 1.0982416 10 6 C 16 1 H 1.0996001 10 6 C 17 1 H 1.1034009 9 6 C 18 1 H 1.0946906 9 6 C 19 1 H 1.0981424 4 6 C 20 1 H 1.0970110 4 6 C 21 1 H 1.1026017 5 6 C 22 1 H 1.0938298 5 6 C 23 1 H 1.0979312 1 7 N 24 6 C 1.4612912 25 6 C 26 6 C 1.3388160 27 6 C 28 7 N 1.3350204 28 7 N 29 6 C 1.3268512 29 6 C 30 7 N 1.3057785 30 7 N 31 6 C 1.3564635 31 6 C 32 6 C 1.4053114 32 6 C 33 6 C 1.3710802 33 6 C 34 6 C 1.3989635 34 6 C 35 6 C 1.3719247 27 6 C 36 6 C 1.4256276 31 6 C 36 6 C 1.4199449 35 6 C 36 6 C 1.4053436 11 7 N 37 6 C 1.4590939 38 6 C 39 6 C 1.3443550 40 6 C 41 7 N 1.3392873 41 7 N 42 6 C 1.3219514 42 6 C 43 7 N 1.3077542 43 7 N 44 6 C 1.3577843 44 6 C 45 6 C 1.4040343 45 6 C 46 6 C 1.3712118 46 6 C 47 6 C 1.3963708 47 6 C 48 6 C 1.3733799 40 6 C 49 6 C 1.4333556 44 6 C 49 6 C 1.4229863 48 6 C 49 6 C 1.4054153 3 7 N 50 6 C 1.4607355 51 6 C 52 6 C 1.3456554 53 6 C 54 7 N 1.3398305 54 7 N 55 6 C 1.3217525 55 6 C 56 7 N 1.3090852 56 7 N 57 6 C 1.3577349 57 6 C 58 6 C 1.4051140 58 6 C 59 6 C 1.3719399 59 6 C 60 6 C 1.3969736 60 6 C 61 6 C 1.3737692 53 6 C 62 6 C 1.4320657 57 6 C 62 6 C 1.4218696 61 6 C 62 6 C 1.4052258 24 6 C 63 1 H 1.1024821 24 6 C 64 1 H 1.1052108 25 6 C 65 1 H 1.0796614 26 6 C 66 1 H 1.0825627 29 6 C 67 1 H 1.0818917 32 6 C 68 1 H 1.0790856 (min) 33 6 C 69 1 H 1.0801506 34 6 C 70 1 H 1.0799710 35 6 C 71 1 H 1.0796754 37 6 C 72 1 H 1.1007541 37 6 C 73 1 H 1.0962987 38 6 C 74 1 H 1.0882233 39 6 C 75 1 H 1.0812582 42 6 C 76 1 H 1.0862987 45 6 C 77 1 H 1.0792489 46 6 C 78 1 H 1.0798087 47 6 C 79 1 H 1.0800882 48 6 C 80 1 H 1.0798906 50 6 C 81 1 H 1.0996981 50 6 C 82 1 H 1.0943127 51 6 C 83 1 H 1.0864844 52 6 C 84 1 H 1.0820769 55 6 C 85 1 H 1.0863789 58 6 C 86 1 H 1.0791482 59 6 C 87 1 H 1.0803231 60 6 C 88 1 H 1.0803730 61 6 C 89 1 H 1.0794539 2 42 Mo 90 7 N 1.7167296 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0896051 1.1052108 1.0790856 6 C 6 C 27 1.4082615 1.5293294 1.3388160 6 C 7 N 21 1.3864684 1.4675789 1.3057785 7 N 42 Mo 4 1.8649856 1.9307621 1.7167296 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 9.09 11.94 17.10 25.22 26.19 30.92 eigval : 37.33 42.55 48.43 56.05 59.07 63.98 eigval : 68.22 72.52 87.01 100.18 105.90 113.52 eigval : 117.47 129.00 144.61 160.33 163.01 164.13 eigval : 169.56 174.93 185.56 186.69 200.19 202.04 eigval : 206.04 208.42 226.18 234.08 247.46 252.37 eigval : 262.78 268.33 280.82 289.42 297.40 309.49 eigval : 315.81 325.90 341.33 364.85 374.72 376.53 eigval : 381.33 391.88 394.57 403.87 408.14 421.69 eigval : 422.97 432.96 434.93 438.07 443.50 467.64 eigval : 475.86 482.33 489.65 495.75 496.63 505.06 eigval : 512.88 521.44 523.12 523.63 529.67 541.87 eigval : 546.96 562.88 576.86 598.57 604.81 610.45 eigval : 615.00 623.41 634.01 646.99 656.26 720.81 eigval : 724.82 728.99 740.72 751.33 753.05 757.93 eigval : 763.74 767.37 771.33 776.50 783.75 787.09 eigval : 798.73 804.40 805.20 806.69 824.65 855.89 eigval : 856.19 862.08 867.08 870.26 883.68 885.16 eigval : 888.26 889.66 894.20 895.04 895.85 897.73 eigval : 900.03 902.90 916.52 916.86 919.52 922.21 eigval : 928.04 936.84 948.80 959.45 966.92 986.59 eigval : 995.49 1014.40 1019.87 1022.15 1037.85 1040.48 eigval : 1043.72 1046.87 1047.85 1058.59 1068.77 1073.24 eigval : 1074.25 1079.81 1081.79 1084.17 1093.32 1104.04 eigval : 1109.51 1119.28 1127.84 1139.06 1145.28 1146.66 eigval : 1147.69 1150.01 1170.98 1175.64 1177.89 1182.12 eigval : 1183.30 1186.13 1190.26 1204.11 1208.82 1213.31 eigval : 1215.56 1216.69 1221.83 1224.31 1227.45 1232.69 eigval : 1233.43 1238.60 1240.78 1243.05 1249.62 1261.31 eigval : 1266.48 1271.02 1273.30 1274.90 1279.83 1283.72 eigval : 1291.17 1299.32 1309.10 1314.36 1320.30 1321.75 eigval : 1323.85 1326.90 1333.29 1337.11 1340.18 1345.22 eigval : 1351.41 1357.77 1364.31 1374.80 1375.97 1379.99 eigval : 1390.02 1395.06 1419.63 1421.13 1423.66 1429.38 eigval : 1431.73 1443.47 1443.91 1445.20 1455.93 1458.05 eigval : 1459.35 1463.88 1483.62 1487.14 1489.14 1501.48 eigval : 1505.93 1511.91 1532.06 1533.91 1548.88 1582.47 eigval : 1586.93 1589.41 1601.02 1609.52 1629.54 2802.35 eigval : 2816.59 2821.33 2835.24 2845.17 2857.88 2869.58 eigval : 2881.45 2884.83 2904.35 2905.40 2908.66 2912.09 eigval : 2917.59 2939.54 2954.28 2958.04 2963.32 2978.52 eigval : 3000.19 3001.48 3001.65 3046.59 3052.61 3058.59 eigval : 3067.13 3070.76 3074.53 3075.04 3077.83 3079.01 eigval : 3079.66 3084.09 3087.43 3088.13 3089.81 3097.75 eigval : 3099.46 3100.17 3397.13 reduced masses (amu) 1: 17.95 2: 23.26 3: 18.54 4: 17.10 5: 19.08 6: 17.83 7: 12.42 8: 14.04 9: 11.50 10: 12.53 11: 11.52 12: 15.32 13: 14.60 14: 10.22 15: 15.62 16: 12.91 17: 13.11 18: 13.24 19: 11.22 20: 11.30 21: 11.97 22: 15.16 23: 14.82 24: 20.50 25: 12.94 26: 19.47 27: 23.19 28: 11.60 29: 12.14 30: 12.35 31: 11.84 32: 11.99 33: 10.76 34: 12.52 35: 13.02 36: 14.12 37: 12.11 38: 17.11 39: 15.99 40: 17.04 41: 13.03 42: 26.95 43: 15.25 44: 12.63 45: 14.02 46: 12.43 47: 18.07 48: 14.88 49: 15.48 50: 10.18 51: 17.59 52: 11.31 53: 14.09 54: 10.87 55: 12.36 56: 9.74 57: 10.02 58: 12.98 59: 10.65 60: 10.63 61: 10.94 62: 10.94 63: 10.23 64: 10.59 65: 10.29 66: 12.66 67: 12.63 68: 12.39 69: 11.03 70: 13.81 71: 12.45 72: 11.61 73: 14.20 74: 12.89 75: 11.04 76: 12.51 77: 11.93 78: 10.20 79: 10.94 80: 12.90 81: 10.02 82: 9.79 83: 10.01 84: 10.88 85: 10.48 86: 10.78 87: 10.92 88: 10.25 89: 10.61 90: 6.88 91: 7.23 92: 7.62 93: 7.04 94: 8.40 95: 7.49 96: 7.41 97: 6.51 98: 6.23 99: 5.77 100: 10.37 101: 9.43 102: 10.26 103: 6.76 104: 11.37 105: 11.40 106: 11.33 107: 3.19 108: 3.67 109: 3.70 110: 5.35 111: 3.69 112: 5.10 113: 8.06 114: 5.12 115: 9.02 116: 5.97 117: 8.71 118: 7.49 119: 4.92 120: 4.50 121: 4.00 122: 3.98 123: 3.30 124: 3.27 125: 3.47 126: 3.49 127: 7.89 128: 7.01 129: 6.93 130: 7.49 131: 2.19 132: 8.37 133: 8.12 134: 11.73 135: 13.64 136: 18.39 137: 8.43 138: 8.74 139: 8.66 140: 8.49 141: 8.58 142: 7.30 143: 9.11 144: 8.71 145: 7.18 146: 8.82 147: 6.86 148: 7.73 149: 10.17 150: 7.88 151: 8.88 152: 8.34 153: 8.73 154: 6.91 155: 5.36 156: 7.03 157: 4.99 158: 5.22 159: 3.56 160: 4.58 161: 4.77 162: 2.65 163: 3.57 164: 4.43 165: 4.78 166: 5.19 167: 4.83 168: 9.10 169: 6.82 170: 7.80 171: 6.36 172: 5.85 173: 4.69 174: 5.24 175: 5.87 176: 3.79 177: 3.70 178: 4.15 179: 4.51 180: 5.27 181: 4.58 182: 6.26 183: 5.27 184: 5.41 185: 8.60 186: 7.76 187: 4.64 188: 6.12 189: 6.10 190: 4.17 191: 8.41 192: 5.03 193: 8.47 194: 9.48 195: 5.34 196: 9.48 197: 5.15 198: 4.53 199: 5.93 200: 10.00 201: 8.21 202: 10.60 203: 10.67 204: 10.56 205: 7.40 206: 7.00 207: 9.08 208: 8.59 209: 3.48 210: 8.36 211: 3.45 212: 2.16 213: 10.51 214: 10.36 215: 2.04 216: 2.02 217: 2.58 218: 11.09 219: 1.90 220: 1.91 221: 1.93 222: 10.95 223: 11.04 224: 11.14 225: 11.47 226: 11.44 227: 11.74 228: 11.45 229: 11.46 230: 11.47 231: 11.56 232: 11.60 233: 11.48 234: 1.85 235: 1.83 236: 1.84 237: 1.79 238: 1.54 239: 1.75 240: 1.73 241: 1.58 242: 1.58 243: 1.75 244: 1.75 245: 1.74 246: 1.68 247: 1.64 248: 1.71 249: 1.72 250: 1.72 251: 1.72 252: 1.80 253: 1.75 254: 1.78 255: 1.77 256: 1.80 257: 1.77 258: 1.81 259: 1.80 260: 1.75 261: 1.75 262: 1.76 263: 1.81 264: 1.81 265: 1.80 266: 1.82 267: 1.87 268: 1.86 269: 1.88 270: 1.89 271: 1.87 272: 1.87 273: 2.00 IR intensities (km·mol⁻¹) 1: 8.12 2: 5.69 3: 3.98 4: 9.12 5: 18.27 6: 12.98 7: 4.50 8: 1.36 9: 0.53 10: 14.19 11: 0.24 12: 2.99 13: 12.83 14: 14.59 15: 0.54 16: 5.56 17: 18.79 18: 14.38 19: 12.65 20: 3.15 21: 0.76 22: 7.15 23: 5.36 24: 8.15 25: 34.50 26: 25.73 27: 56.34 28: 11.66 29: 6.52 30: 4.35 31: 6.09 32: 1.35 33: 3.88 34: 1.60 35: 17.61 36: 11.23 37: 5.29 38: 2.72 39: 8.25 40: 10.61 41: 11.45 42: 3.30 43: 59.03 44: 6.28 45: 0.63 46: 15.94 47: 2.87 48: 13.86 49: 8.05 50: 8.86 51: 16.89 52: 45.37 53: 15.20 54: 13.07 55: 33.80 56: 44.20 57: 89.02 58: 7.08 59: 14.48 60: 46.93 61: 26.64 62: 9.73 63: 32.95 64: 8.67 65: 1.90 66: 28.86 67: 45.63 68: 7.10 69: 2.89 70: 5.49 71: 30.50 72: 12.99 73: 19.67 74: 26.91 75: 13.89 76: 30.51 77: 71.51 78: 6.20 79:128.06 80: 77.01 81: 6.47 82: 23.72 83: 7.75 84: 43.73 85: 30.19 86: 25.26 87: 63.33 88: 5.62 89: 12.21 90: 12.87 91: 1.56 92: 27.11 93:168.38 94: 2.32 95: 55.73 96:173.82 97:446.71 98: 32.52 99: 63.08 100: 8.39 101: 43.22 102: 44.17 103: 90.39 104: 19.62 105: 11.01 106: 21.19 107:184.15 108: 19.17 109: 3.83 110:100.10 111: 0.22 112:104.77 113:214.23 114: 9.09 115: 85.55 116: 92.25 117: 25.21 118: 37.32 119: 32.56 120: 5.51 121: 1.45 122:121.44 123:167.08 124: 12.18 125: 43.62 126: 46.95 127: 92.08 128: 1.97 129: 19.25 130: 41.64 131: 38.27 132: 19.39 133: 28.53 134: 5.32 135: 30.23 136: 7.57 137: 22.75 138: 27.69 139: 0.17 140: 11.47 141: 18.57 142: 3.06 143: 69.10 144: 38.43 145: 53.34 146: 28.61 147: 6.74 148: 12.38 149: 41.80 150: 53.93 151: 18.56 152: 33.89 153: 67.12 154: 26.14 155:302.30 156: 29.68 157: 1.01 158: 65.40 159:103.57 160:485.19 161: 25.09 162: 4.66 163:165.40 164: 15.75 165: 83.32 166:207.35 167:100.94 168: 28.33 169:162.90 170: 3.20 171: 10.53 172: 41.99 173:350.21 174:129.32 175: 19.20 176: 97.76 177: 39.07 178:205.69 179:153.55 180:159.28 181: 14.12 182:190.79 183: 23.57 184:150.86 185:187.20 186:214.98 187: 58.23 188: 21.12 189: 76.41 190:121.60 191:273.76 192:114.25 193:263.10 194:331.78 195:285.79 196:****** 197: 94.66 198: 6.70 199: 23.96 200: 42.28 201: 12.29 202: 57.94 203: 27.83 204: 32.95 205: 51.41 206: 19.89 207:257.59 208:709.10 209: 64.41 210: 77.78 211: 83.89 212: 24.69 213:657.83 214:179.93 215: 4.10 216: 4.25 217: 3.33 218: 19.23 219: 65.48 220: 13.02 221: 13.51 222:218.01 223:110.10 224:222.93 225:293.42 226:554.31 227:666.04 228: 85.48 229: 51.99 230:160.58 231:109.81 232:104.13 233: 56.83 234: 33.75 235:179.65 236: 77.77 237:321.33 238: 89.39 239: 23.03 240:101.85 241:261.79 242:122.14 243: 20.62 244: 23.28 245:177.38 246:194.58 247:110.82 248:262.83 249: 24.88 250:151.74 251: 8.38 252:246.94 253:309.80 254:217.94 255: 49.03 256: 24.46 257:327.85 258: 31.53 259: 31.75 260: 42.93 261: 0.67 262: 16.09 263: 80.01 264: 70.33 265: 67.44 266:166.90 267:280.09 268:198.45 269:168.58 270: 61.73 271: 34.82 272:440.70 273: 87.17 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 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 267 : : # 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 9.09 -2.44481 ( 0.11%) -1.56144 ( 99.89%) -1.56240 2 11.94 -2.28325 ( 0.32%) -1.48065 ( 99.68%) -1.48326 3 17.10 -2.07090 ( 1.35%) -1.37445 ( 98.65%) -1.38384 4 25.22 -1.84063 ( 6.08%) -1.25923 ( 93.92%) -1.29459 5 26.19 -1.81838 ( 7.00%) -1.24809 ( 93.00%) -1.28802 6 30.92 -1.72013 ( 12.76%) -1.19889 ( 87.24%) -1.26541 7 37.33 -1.60887 ( 23.70%) -1.14314 ( 76.30%) -1.25350 8 42.55 -1.53154 ( 34.40%) -1.10436 ( 65.60%) -1.25129 9 48.43 -1.45509 ( 46.82%) -1.06598 ( 53.18%) -1.24815 10 56.05 -1.36904 ( 61.22%) -1.02272 ( 38.78%) -1.23474 11 59.07 -1.33806 ( 66.09%) -1.00714 ( 33.91%) -1.22583 12 63.98 -1.29109 ( 72.84%) -0.98348 ( 27.16%) -1.20755 13 68.22 -1.25340 ( 77.61%) -0.96448 ( 22.39%) -1.18872 14 72.52 -1.21761 ( 81.56%) -0.94641 ( 18.44%) -1.16761 15 87.01 -1.11097 ( 90.17%) -0.89243 ( 9.83%) -1.08948 16 100.18 -1.02886 ( 94.16%) -0.85067 ( 5.84%) -1.01845 17 105.90 -0.99665 ( 95.27%) -0.83423 ( 4.73%) -0.98896 18 113.52 -0.95642 ( 96.37%) -0.81364 ( 3.63%) -0.95124 19 117.47 -0.93665 ( 96.82%) -0.80350 ( 3.18%) -0.93242 20 129.00 -0.88280 ( 97.79%) -0.77578 ( 2.21%) -0.88044 21 144.61 -0.81751 ( 98.59%) -0.74193 ( 1.41%) -0.81644 22 160.33 -0.75905 ( 99.06%) -0.71136 ( 0.94%) -0.75860 23 163.01 -0.74971 ( 99.12%) -0.70645 ( 0.88%) -0.74933 24 164.13 -0.74586 ( 99.15%) -0.70442 ( 0.85%) -0.74550 25 169.56 -0.72760 ( 99.25%) -0.69479 ( 0.75%) -0.72736 26 174.93 -0.71016 ( 99.34%) -0.68555 ( 0.66%) -0.70999 27 185.56 -0.67732 ( 99.48%) -0.66807 ( 0.52%) -0.67727 28 186.69 -0.67395 ( 99.49%) -0.66627 ( 0.51%) -0.67391 29 200.19 -0.63546 ( 99.61%) -0.64559 ( 0.39%) -0.63550 30 202.04 -0.63041 ( 99.63%) -0.64286 ( 0.37%) -0.63045 31 206.04 -0.61969 ( 99.65%) -0.63705 ( 0.35%) -0.61975 32 208.42 -0.61345 ( 99.67%) -0.63366 ( 0.33%) -0.61351 33 226.18 -0.56918 ( 99.76%) -0.60942 ( 0.24%) -0.56928 34 234.08 -0.55080 ( 99.79%) -0.59925 ( 0.21%) -0.55090 35 247.46 -0.52135 ( 99.83%) -0.58279 ( 0.17%) -0.52145 36 252.37 -0.51102 ( 99.85%) -0.57697 ( 0.15%) -0.51112 37 262.78 -0.48993 ( 99.87%) -0.56500 ( 0.13%) -0.49003 38 268.33 -0.47910 ( 99.88%) -0.55880 ( 0.12%) -0.47920 39 280.82 -0.45577 ( 99.90%) -0.54532 ( 0.10%) -0.45586 40 289.42 -0.44047 ( 99.91%) -0.53639 ( 0.09%) -0.44055 41 297.40 -0.42680 ( 99.92%) -0.52833 ( 0.08%) -0.42688 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.424E+21 26627.867 165.009 166.122 ROT 0.605E+08 888.752 2.981 38.588 INT 0.256E+29 27516.619 167.990 204.711 TR 0.202E+29 1481.254 4.968 45.738 TOT 28997.8728 172.9585 250.4485 1047.8767 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.462111E-01 0.756835E+00 0.118996E+00 0.637838E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.626247490285 Eh :: ::.................................................:: :: total energy -138.264085899893 Eh :: :: zero point energy 0.710623539351 Eh :: :: G(RRHO) w/o ZPVE -0.072785129743 Eh :: :: G(RRHO) contrib. 0.637838409608 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.264085899893 Eh | | TOTAL ENTHALPY -137.507251308771 Eh | | TOTAL FREE ENERGY -137.626247490285 Eh | | GRADIENT NORM 0.000238038771 Eh/α | | HOMO-LUMO GAP 0.065523425070 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:27.127 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.839 sec * cpu-time: 0 d, 0 h, 5 min, 29.414 sec * ratio c/w: 11.833 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.176 sec * cpu-time: 0 d, 0 h, 0 min, 2.104 sec * ratio c/w: 11.922 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.239 sec * cpu-time: 0 d, 0 h, 2 min, 14.812 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.215 sec * cpu-time: 0 d, 0 h, 3 min, 10.219 sec * ratio c/w: 11.731 speedup