----------------------------------------------------------- | ===================== | | 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 12:33:26.173 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111112111111111111111 11122 # atoms in fragment 1/2: 74 3 fragment masses (1/2) : 885.27 29.02 CMA distance (Bohr) : 7.583 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 238 : : # shells 128 : : # electrons 245 : : 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 -135.9296838 -0.135930E+03 0.683E+00 1.62 0.0 T 2 -134.5975968 0.133209E+01 0.755E+00 0.07 1.0 T 3 -136.9597439 -0.236215E+01 0.382E+00 1.16 1.0 T 4 -137.0154776 -0.557337E-01 0.217E+00 1.23 1.0 T 5 -137.0158392 -0.361508E-03 0.191E+00 0.94 1.0 T 6 -137.1025080 -0.866688E-01 0.132E+00 1.07 1.0 T 7 -137.0997316 0.277642E-02 0.537E-01 1.24 1.0 T 8 -137.1115783 -0.118468E-01 0.343E-01 1.15 1.0 T 9 -137.1125672 -0.988869E-03 0.318E-01 1.15 1.0 T 10 -137.1125620 0.516528E-05 0.158E-01 1.15 1.0 T 11 -137.1130921 -0.530074E-03 0.155E-01 1.12 1.0 T 12 -137.1132387 -0.146608E-03 0.809E-02 1.13 1.0 T 13 -137.1132880 -0.492627E-04 0.494E-02 1.13 1.0 T 14 -137.1133321 -0.441347E-04 0.366E-02 1.13 1.0 T 15 -137.1133361 -0.400349E-05 0.153E-02 1.13 1.0 T 16 -137.1133399 -0.375450E-05 0.877E-03 1.13 1.3 T 17 -137.1133408 -0.944139E-06 0.361E-03 1.13 3.2 T 18 -137.1133410 -0.173911E-06 0.162E-03 1.14 7.0 T 19 -137.1133410 -0.211826E-07 0.102E-03 1.14 11.2 T 20 -137.1133410 -0.130082E-07 0.596E-04 1.14 19.1 T 21 -137.1133410 -0.286860E-08 0.312E-04 1.14 36.5 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8537872 -23.2327 ... ... ... ... 117 2.0000 -0.4096004 -11.1458 118 2.0000 -0.4093201 -11.1382 119 2.0000 -0.4015740 -10.9274 120 2.0000 -0.3995983 -10.8736 121 2.0000 -0.3975678 -10.8184 122 1.9186 -0.3517908 -9.5727 123 1.0814 -0.3471853 -9.4474 (HOMO) 124 -0.3054666 -8.3122 (LUMO) 125 -0.2999169 -8.1612 126 -0.2924236 -7.9573 127 -0.2867606 -7.8032 128 -0.2692978 -7.3280 ... ... ... 238 1.3196622 35.9098 ------------------------------------------------------------- HL-Gap 0.0417187 Eh 1.1352 eV Fermi-level -0.3379058 Eh -9.1949 eV SCC (total) 0 d, 0 h, 0 min, 0.465 sec SCC setup ... 0 min, 0.008 sec ( 1.810%) Dispersion ... 0 min, 0.008 sec ( 1.661%) classical contributions ... 0 min, 0.001 sec ( 0.109%) integral evaluation ... 0 min, 0.024 sec ( 5.146%) iterations ... 0 min, 0.383 sec ( 82.306%) molecular gradient ... 0 min, 0.041 sec ( 8.789%) printout ... 0 min, 0.001 sec ( 0.167%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.488522727099 Eh :: :: total w/o Gsasa/hb -135.442082932164 Eh :: :: gradient norm 0.092171370043 Eh/a0 :: :: HOMO-LUMO gap 1.135224230512 eV :: ::.................................................:: :: SCC energy -137.113341016297 Eh :: :: -> isotropic ES 0.257281231118 Eh :: :: -> anisotropic ES -0.008761639058 Eh :: :: -> anisotropic XC 0.072469595938 Eh :: :: -> dispersion -0.121300448499 Eh :: :: -> Gsolv -0.099182513953 Eh :: :: -> Gelec -0.052742719017 Eh :: :: -> Gsasa -0.050963674807 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.619918016184 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 231 : : ANC micro-cycles 20 : : degrees of freedom 225 : :.................................................: : 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 9.9740182336657025E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010075 0.010130 0.010202 0.010402 0.010507 0.010571 0.010700 0.010832 0.010966 0.010985 0.011115 Highest eigenvalues 2.054828 2.067750 2.212953 2.227901 2.240654 2.345585 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.1133410 -0.137113E+03 0.143E-04 1.14 0.0 T 2 -137.1133410 -0.201226E-10 0.211E-04 1.14 54.0 T 3 -137.1133410 -0.216687E-09 0.977E-05 1.14 116.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -135.4885227 Eh change -0.1175806E-08 Eh gradient norm : 0.0921705 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3838169 α lambda -0.2195357E-01 maximum displ.: 0.1323449 α in ANC's #59, #60, #64, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.2120865 -0.137212E+03 0.295E-01 1.20 0.0 T 2 -137.2098453 0.224128E-02 0.414E-01 1.27 1.0 T 3 -137.2141010 -0.425576E-02 0.234E-01 1.23 1.0 T 4 -137.2142425 -0.141507E-03 0.928E-02 1.22 1.0 T 5 -137.2140408 0.201716E-03 0.110E-01 1.24 1.0 T 6 -137.2142937 -0.252856E-03 0.417E-02 1.23 1.0 T 7 -137.2143107 -0.170213E-04 0.182E-02 1.22 1.0 T 8 -137.2143133 -0.260705E-05 0.878E-03 1.23 1.3 T 9 -137.2143136 -0.247124E-06 0.546E-03 1.23 2.1 T 10 -137.2143139 -0.310013E-06 0.435E-03 1.23 2.6 T 11 -137.2143140 -0.954403E-07 0.328E-03 1.23 3.5 T 12 -137.2143140 -0.712292E-07 0.181E-03 1.23 6.3 T 13 -137.2143141 -0.619179E-07 0.677E-04 1.23 16.8 T 14 -137.2143141 -0.842422E-08 0.317E-04 1.23 35.9 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.033 sec * total energy : -135.5040015 Eh change -0.1547882E-01 Eh gradient norm : 0.0427253 Eh/α predicted -0.1259601E-01 ( -18.62%) displ. norm : 0.4624077 α lambda -0.9558126E-02 maximum displ.: 0.2090334 α in ANC's #59, #30, #18, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.2697563 -0.137270E+03 0.321E-01 1.23 0.0 T 2 -137.2675605 0.219584E-02 0.442E-01 1.30 1.0 T 3 -137.2724331 -0.487262E-02 0.149E-01 1.25 1.0 T 4 -137.2725218 -0.887619E-04 0.754E-02 1.25 1.0 T 5 -137.2725167 0.514804E-05 0.398E-02 1.26 1.0 T 6 -137.2725331 -0.164066E-04 0.356E-02 1.26 1.0 T 7 -137.2725382 -0.510852E-05 0.801E-03 1.25 1.4 T 8 -137.2725387 -0.520453E-06 0.556E-03 1.25 2.0 T 9 -137.2725389 -0.157319E-06 0.425E-03 1.25 2.7 T 10 -137.2725391 -0.177440E-06 0.266E-03 1.25 4.3 T 11 -137.2725391 -0.761864E-07 0.172E-03 1.25 6.6 T 12 -137.2725392 -0.215475E-07 0.148E-03 1.25 7.7 T 13 -137.2725392 -0.330035E-07 0.490E-04 1.25 23.3 T 14 -137.2725392 -0.356346E-08 0.256E-04 1.25 44.5 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.043 sec * total energy : -135.5083198 Eh change -0.4318287E-02 Eh gradient norm : 0.0247496 Eh/α predicted -0.5800929E-02 ( 34.33%) displ. norm : 0.3545389 α lambda -0.3208176E-02 maximum displ.: 0.1809635 α in ANC's #29, #9, #30, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.2669729 -0.137267E+03 0.491E-01 1.32 0.0 T 2 -137.2625696 0.440332E-02 0.106E+00 1.34 1.0 T 3 -137.2682276 -0.565805E-02 0.176E-01 1.34 1.0 T 4 -137.2677167 0.510994E-03 0.309E-01 1.32 1.0 T 5 -137.2682777 -0.561073E-03 0.467E-02 1.32 1.0 T 6 -137.2683781 -0.100389E-03 0.189E-02 1.33 1.0 T 7 -137.2683833 -0.519540E-05 0.105E-02 1.33 1.1 T 8 -137.2683838 -0.467816E-06 0.389E-03 1.33 2.9 T 9 -137.2683838 -0.700447E-07 0.243E-03 1.33 4.7 T 10 -137.2683839 -0.646658E-07 0.158E-03 1.33 7.2 T 11 -137.2683839 -0.125385E-07 0.780E-04 1.33 14.6 T 12 -137.2683839 -0.392711E-08 0.465E-04 1.33 24.5 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.041 sec * total energy : -135.5087334 Eh change -0.4135574E-03 Eh gradient norm : 0.0357308 Eh/α predicted -0.1805737E-02 ( 336.64%) displ. norm : 0.2828681 α lambda -0.3838094E-02 maximum displ.: 0.1529499 α in ANC's #30, #20, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.2604675 -0.137260E+03 0.319E-01 1.28 0.0 T 2 -137.2581829 0.228455E-02 0.620E-01 1.27 1.0 T 3 -137.2616630 -0.348004E-02 0.121E-01 1.29 1.0 T 4 -137.2614002 0.262806E-03 0.138E-01 1.30 1.0 T 5 -137.2617111 -0.310949E-03 0.644E-02 1.29 1.0 T 6 -137.2617530 -0.419145E-04 0.203E-02 1.29 1.0 T 7 -137.2617596 -0.660449E-05 0.103E-02 1.29 1.1 T 8 -137.2617599 -0.291889E-06 0.397E-03 1.29 2.9 T 9 -137.2617600 -0.560791E-07 0.233E-03 1.29 4.9 T 10 -137.2617601 -0.885288E-07 0.133E-03 1.29 8.6 T 11 -137.2617601 -0.131935E-07 0.596E-04 1.29 19.1 T 12 -137.2617601 -0.225614E-08 0.333E-04 1.29 34.2 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.040 sec * total energy : -135.5104603 Eh change -0.1726934E-02 Eh gradient norm : 0.0222159 Eh/α predicted -0.2072608E-02 ( 20.02%) displ. norm : 0.2296030 α lambda -0.9027349E-03 maximum displ.: 0.1114985 α in ANC's #18, #17, #29, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.2646415 -0.137265E+03 0.998E-02 1.29 0.0 T 2 -137.2644560 0.185470E-03 0.178E-01 1.30 1.0 T 3 -137.2647644 -0.308406E-03 0.419E-02 1.29 1.0 T 4 -137.2647574 0.705889E-05 0.386E-02 1.29 1.0 T 5 -137.2647698 -0.124542E-04 0.260E-02 1.29 1.0 T 6 -137.2647733 -0.341875E-05 0.514E-03 1.29 2.2 T 7 -137.2647740 -0.732333E-06 0.253E-03 1.29 4.5 T 8 -137.2647740 -0.162818E-07 0.245E-03 1.29 4.6 T 9 -137.2647740 -0.220478E-07 0.103E-03 1.29 11.1 T 10 -137.2647740 -0.868656E-08 0.788E-04 1.29 14.5 T 11 -137.2647740 0.804874E-09 0.788E-04 1.29 14.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.039 sec * total energy : -135.5110602 Eh change -0.5998847E-03 Eh gradient norm : 0.0069146 Eh/α predicted -0.4751629E-03 ( -20.79%) displ. norm : 0.3371139 α lambda -0.6791616E-03 maximum displ.: 0.1328299 α in ANC's #18, #20, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.2677861 -0.137268E+03 0.123E-01 1.29 0.0 T 2 -137.2674114 0.374688E-03 0.240E-01 1.32 1.0 T 3 -137.2679975 -0.586049E-03 0.462E-02 1.31 1.0 T 4 -137.2679387 0.587570E-04 0.411E-02 1.30 1.0 T 5 -137.2680097 -0.709530E-04 0.378E-02 1.30 1.0 T 6 -137.2680179 -0.827060E-05 0.541E-03 1.30 2.1 T 7 -137.2680187 -0.722768E-06 0.291E-03 1.30 3.9 T 8 -137.2680187 0.143690E-07 0.290E-03 1.30 3.9 T 9 -137.2680187 -0.925109E-07 0.156E-03 1.30 7.3 T 10 -137.2680188 -0.146471E-07 0.124E-03 1.30 9.2 T 11 -137.2680188 -0.692276E-08 0.865E-04 1.30 13.2 T 12 -137.2680188 -0.497471E-08 0.384E-04 1.30 29.7 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.038 sec * total energy : -135.5115100 Eh change -0.4498227E-03 Eh gradient norm : 0.0084484 Eh/α predicted -0.3781733E-03 ( -15.93%) displ. norm : 0.3215905 α lambda -0.4146888E-03 maximum displ.: 0.1328854 α in ANC's #18, #17, #20, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.2669437 -0.137267E+03 0.969E-02 1.31 0.0 T 2 -137.2668948 0.488690E-04 0.156E-01 1.31 1.0 T 3 -137.2669760 -0.811970E-04 0.426E-02 1.31 1.0 T 4 -137.2669636 0.123633E-04 0.463E-02 1.31 1.0 T 5 -137.2669785 -0.148920E-04 0.990E-03 1.31 1.2 T 6 -137.2669800 -0.144404E-05 0.409E-03 1.31 2.8 T 7 -137.2669801 -0.127152E-06 0.252E-03 1.31 4.5 T 8 -137.2669801 -0.275945E-07 0.206E-03 1.31 5.5 T 9 -137.2669801 -0.235937E-07 0.112E-03 1.31 10.2 T 10 -137.2669801 -0.598558E-08 0.831E-04 1.31 13.7 T 11 -137.2669801 -0.394732E-08 0.595E-04 1.31 19.1 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.040 sec * total energy : -135.5118234 Eh change -0.3133215E-03 Eh gradient norm : 0.0092714 Eh/α predicted -0.2287931E-03 ( -26.98%) displ. norm : 0.4131834 α lambda -0.4574341E-03 maximum displ.: 0.1620914 α in ANC's #11, #20, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.2681921 -0.137268E+03 0.108E-01 1.32 0.0 T 2 -137.2681448 0.472833E-04 0.155E-01 1.32 1.0 T 3 -137.2682375 -0.927140E-04 0.556E-02 1.32 1.0 T 4 -137.2682255 0.120319E-04 0.490E-02 1.32 1.0 T 5 -137.2682415 -0.159878E-04 0.134E-02 1.32 1.0 T 6 -137.2682442 -0.276383E-05 0.415E-03 1.32 2.7 T 7 -137.2682443 -0.100855E-06 0.282E-03 1.32 4.0 T 8 -137.2682444 -0.208962E-07 0.197E-03 1.32 5.8 T 9 -137.2682444 -0.350360E-07 0.145E-03 1.32 7.9 T 10 -137.2682444 -0.851443E-08 0.103E-03 1.32 11.1 T 11 -137.2682444 -0.935009E-08 0.495E-04 1.32 23.0 T 12 -137.2682444 -0.179332E-08 0.379E-04 1.32 30.1 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.037 sec * total energy : -135.5121651 Eh change -0.3417034E-03 Eh gradient norm : 0.0049963 Eh/α predicted -0.2677644E-03 ( -21.64%) displ. norm : 0.4278595 α lambda -0.3712326E-03 maximum displ.: 0.2127268 α in ANC's #11, #17, #18, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.2680506 -0.137268E+03 0.100E-01 1.33 0.0 T 2 -137.2680492 0.131361E-05 0.955E-02 1.33 1.0 T 3 -137.2680739 -0.247023E-04 0.725E-02 1.33 1.0 T 4 -137.2680733 0.646196E-06 0.389E-02 1.33 1.0 T 5 -137.2680876 -0.142829E-04 0.165E-02 1.33 1.0 T 6 -137.2680899 -0.236702E-05 0.490E-03 1.33 2.3 T 7 -137.2680901 -0.113835E-06 0.271E-03 1.33 4.2 T 8 -137.2680901 -0.242294E-07 0.227E-03 1.33 5.0 T 9 -137.2680901 -0.351426E-07 0.151E-03 1.33 7.6 T 10 -137.2680901 -0.111623E-07 0.101E-03 1.33 11.2 T 11 -137.2680901 -0.104819E-07 0.512E-04 1.33 22.2 T 12 -137.2680901 -0.441489E-08 0.391E-04 1.33 29.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.037 sec * total energy : -135.5124503 Eh change -0.2852371E-03 Eh gradient norm : 0.0057466 Eh/α predicted -0.2195981E-03 ( -23.01%) displ. norm : 0.4114365 α lambda -0.3425427E-03 maximum displ.: 0.2375097 α in ANC's #11, #4, #17, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.2691774 -0.137269E+03 0.928E-02 1.33 0.0 T 2 -137.2691893 -0.119441E-04 0.644E-02 1.33 1.0 T 3 -137.2691821 0.723376E-05 0.717E-02 1.33 1.0 T 4 -137.2691947 -0.126023E-04 0.189E-02 1.33 1.0 T 5 -137.2691993 -0.465474E-05 0.144E-02 1.33 1.0 T 6 -137.2692002 -0.879755E-06 0.313E-03 1.33 3.6 T 7 -137.2692003 -0.695507E-07 0.275E-03 1.33 4.1 T 8 -137.2692003 -0.383681E-07 0.193E-03 1.33 5.9 T 9 -137.2692004 -0.241679E-07 0.134E-03 1.33 8.5 T 10 -137.2692004 -0.532418E-08 0.972E-04 1.33 11.7 T 11 -137.2692004 -0.128140E-07 0.399E-04 1.33 28.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.042 sec * total energy : -135.5127322 Eh change -0.2818691E-03 Eh gradient norm : 0.0076216 Eh/α predicted -0.2002647E-03 ( -28.95%) displ. norm : 0.3915164 α lambda -0.3734704E-03 maximum displ.: 0.2471486 α in ANC's #11, #4, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.2705233 -0.137271E+03 0.867E-02 1.33 0.0 T 2 -137.2705205 0.278548E-05 0.717E-02 1.33 1.0 T 3 -137.2705205 0.489811E-07 0.753E-02 1.33 1.0 T 4 -137.2705309 -0.104735E-04 0.243E-02 1.33 1.0 T 5 -137.2705424 -0.114725E-04 0.119E-02 1.33 1.0 T 6 -137.2705442 -0.183786E-05 0.471E-03 1.33 2.4 T 7 -137.2705444 -0.119823E-06 0.245E-03 1.33 4.6 T 8 -137.2705444 -0.405160E-07 0.214E-03 1.33 5.3 T 9 -137.2705444 -0.188403E-07 0.138E-03 1.33 8.2 T 10 -137.2705444 -0.100702E-07 0.954E-04 1.33 11.9 T 11 -137.2705444 -0.794711E-08 0.530E-04 1.33 21.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.036 sec * total energy : -135.5130436 Eh change -0.3113932E-03 Eh gradient norm : 0.0067699 Eh/α predicted -0.2153595E-03 ( -30.84%) displ. norm : 0.4258130 α lambda -0.4080539E-03 maximum displ.: 0.2782098 α in ANC's #11, #4, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.2703371 -0.137270E+03 0.954E-02 1.33 0.0 T 2 -137.2702956 0.415169E-04 0.103E-01 1.34 1.0 T 3 -137.2703677 -0.720533E-04 0.667E-02 1.33 1.0 T 4 -137.2703406 0.270423E-04 0.368E-02 1.33 1.0 T 5 -137.2703787 -0.381055E-04 0.185E-02 1.33 1.0 T 6 -137.2703823 -0.359487E-05 0.489E-03 1.33 2.3 T 7 -137.2703825 -0.222598E-06 0.265E-03 1.33 4.3 T 8 -137.2703826 -0.511924E-07 0.264E-03 1.33 4.3 T 9 -137.2703826 -0.228444E-07 0.150E-03 1.33 7.6 T 10 -137.2703826 -0.161378E-07 0.989E-04 1.33 11.5 T 11 -137.2703826 -0.349891E-08 0.753E-04 1.33 15.1 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.036 sec * total energy : -135.5133725 Eh change -0.3289628E-03 Eh gradient norm : 0.0059219 Eh/α predicted -0.2410222E-03 ( -26.73%) displ. norm : 0.4153039 α lambda -0.3470162E-03 maximum displ.: 0.2710308 α in ANC's #11, #4, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.2690424 -0.137269E+03 0.880E-02 1.33 0.0 T 2 -137.2690271 0.153730E-04 0.767E-02 1.34 1.0 T 3 -137.2690631 -0.359790E-04 0.628E-02 1.33 1.0 T 4 -137.2690660 -0.291057E-05 0.297E-02 1.33 1.0 T 5 -137.2690833 -0.173795E-04 0.123E-02 1.34 1.0 T 6 -137.2690848 -0.148257E-05 0.594E-03 1.34 1.9 T 7 -137.2690850 -0.180328E-06 0.262E-03 1.34 4.4 T 8 -137.2690850 -0.320365E-07 0.233E-03 1.34 4.9 T 9 -137.2690851 -0.235955E-07 0.158E-03 1.34 7.2 T 10 -137.2690851 -0.149003E-07 0.963E-04 1.34 11.8 T 11 -137.2690851 0.949541E-09 0.775E-04 1.34 14.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.039 sec * total energy : -135.5136382 Eh change -0.2656485E-03 Eh gradient norm : 0.0051467 Eh/α predicted -0.2034371E-03 ( -23.42%) displ. norm : 0.3230320 α lambda -0.2172466E-03 maximum displ.: 0.2104604 α in ANC's #11, #4, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.2681262 -0.137268E+03 0.732E-02 1.34 0.0 T 2 -137.2681181 0.806760E-05 0.709E-02 1.34 1.0 T 3 -137.2681467 -0.286004E-04 0.467E-02 1.34 1.0 T 4 -137.2681427 0.400821E-05 0.231E-02 1.34 1.0 T 5 -137.2681528 -0.100966E-04 0.765E-03 1.34 1.5 T 6 -137.2681537 -0.883016E-06 0.376E-03 1.34 3.0 T 7 -137.2681537 -0.207611E-07 0.219E-03 1.34 5.2 T 8 -137.2681537 -0.260484E-07 0.136E-03 1.34 8.4 T 9 -137.2681537 -0.936723E-08 0.132E-03 1.34 8.7 T 10 -137.2681537 -0.649891E-08 0.874E-04 1.34 13.0 T 11 -137.2681537 -0.113752E-08 0.546E-04 1.34 20.9 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.035 sec * total energy : -135.5137861 Eh change -0.1479539E-03 Eh gradient norm : 0.0041041 Eh/α predicted -0.1199588E-03 ( -18.92%) displ. norm : 0.2057648 α lambda -0.1153583E-03 maximum displ.: 0.1256171 α in ANC's #11, #4, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.2682376 -0.137268E+03 0.545E-02 1.34 0.0 T 2 -137.2682304 0.729321E-05 0.696E-02 1.34 1.0 T 3 -137.2682471 -0.167859E-04 0.297E-02 1.34 1.0 T 4 -137.2682442 0.293302E-05 0.295E-02 1.34 1.0 T 5 -137.2682488 -0.459997E-05 0.642E-03 1.34 1.8 T 6 -137.2682494 -0.586431E-06 0.291E-03 1.34 3.9 T 7 -137.2682494 -0.462313E-07 0.183E-03 1.34 6.2 T 8 -137.2682494 -0.135441E-07 0.131E-03 1.34 8.7 T 9 -137.2682495 -0.832426E-08 0.801E-04 1.34 14.2 T 10 -137.2682495 -0.375488E-08 0.548E-04 1.34 20.8 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.036 sec * total energy : -135.5138625 Eh change -0.7640656E-04 Eh gradient norm : 0.0036018 Eh/α predicted -0.6012402E-04 ( -21.31%) displ. norm : 0.1663762 α lambda -0.7945809E-04 maximum displ.: 0.0863023 α in ANC's #11, #4, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.2678411 -0.137268E+03 0.483E-02 1.35 0.0 T 2 -137.2678321 0.893604E-05 0.649E-02 1.35 1.0 T 3 -137.2678449 -0.127533E-04 0.269E-02 1.35 1.0 T 4 -137.2678441 0.745354E-06 0.261E-02 1.35 1.0 T 5 -137.2678465 -0.234276E-05 0.380E-03 1.35 3.0 T 6 -137.2678467 -0.252929E-06 0.224E-03 1.35 5.1 T 7 -137.2678468 -0.881644E-08 0.173E-03 1.35 6.6 T 8 -137.2678468 -0.151275E-07 0.762E-04 1.35 14.9 T 9 -137.2678468 -0.417103E-08 0.556E-04 1.35 20.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.038 sec * total energy : -135.5139151 Eh change -0.5258413E-04 Eh gradient norm : 0.0027168 Eh/α predicted -0.4083154E-04 ( -22.35%) displ. norm : 0.1430929 α lambda -0.6935120E-04 maximum displ.: 0.0666565 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.2693242 -0.137269E+03 0.400E-02 1.35 0.0 T 2 -137.2693218 0.245284E-05 0.443E-02 1.35 1.0 T 3 -137.2693262 -0.439774E-05 0.246E-02 1.35 1.0 T 4 -137.2693258 0.373964E-06 0.190E-02 1.35 1.0 T 5 -137.2693276 -0.181393E-05 0.346E-03 1.35 3.3 T 6 -137.2693277 -0.131020E-06 0.201E-03 1.35 5.7 T 7 -137.2693277 -0.713186E-08 0.135E-03 1.35 8.4 T 8 -137.2693277 -0.132581E-07 0.793E-04 1.35 14.4 T 9 -137.2693277 -0.412479E-08 0.677E-04 1.35 16.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.042 sec * total energy : -135.5139613 Eh change -0.4616732E-04 Eh gradient norm : 0.0039287 Eh/α predicted -0.3538657E-04 ( -23.35%) displ. norm : 0.1597701 α lambda -0.6982922E-04 maximum displ.: 0.0763569 α in ANC's #8, #6, #13, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.2684354 -0.137268E+03 0.459E-02 1.35 0.0 T 2 -137.2684307 0.465641E-05 0.528E-02 1.35 1.0 T 3 -137.2684383 -0.758258E-05 0.298E-02 1.35 1.0 T 4 -137.2684387 -0.413998E-06 0.200E-02 1.35 1.0 T 5 -137.2684407 -0.199243E-05 0.485E-03 1.35 2.4 T 6 -137.2684409 -0.197539E-06 0.223E-03 1.35 5.1 T 7 -137.2684409 -0.960210E-08 0.173E-03 1.35 6.6 T 8 -137.2684409 -0.120698E-07 0.838E-04 1.35 13.6 T 9 -137.2684409 -0.572908E-08 0.681E-04 1.35 16.7 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.032 sec * total energy : -135.5140039 Eh change -0.4258792E-04 Eh gradient norm : 0.0034652 Eh/α predicted -0.3581081E-04 ( -15.91%) displ. norm : 0.1423340 α lambda -0.5977105E-04 maximum displ.: 0.0709127 α in ANC's #8, #6, #13, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.2689946 -0.137269E+03 0.377E-02 1.35 0.0 T 2 -137.2689953 -0.746336E-06 0.308E-02 1.35 1.0 T 3 -137.2689964 -0.104538E-05 0.268E-02 1.35 1.0 T 4 -137.2689973 -0.908073E-06 0.105E-02 1.35 1.1 T 5 -137.2689985 -0.122340E-05 0.475E-03 1.35 2.4 T 6 -137.2689987 -0.141027E-06 0.208E-03 1.35 5.5 T 7 -137.2689987 -0.394775E-08 0.172E-03 1.35 6.6 T 8 -137.2689987 -0.163298E-07 0.809E-04 1.35 14.1 T 9 -137.2689987 -0.273474E-08 0.602E-04 1.35 18.9 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.034 sec * total energy : -135.5140441 Eh change -0.4024968E-04 Eh gradient norm : 0.0029899 Eh/α predicted -0.3049583E-04 ( -24.23%) displ. norm : 0.1572598 α lambda -0.5445435E-04 maximum displ.: 0.0751743 α in ANC's #8, #6, #4, ... * RMSD in coord.: 0.4646799 α energy gain -0.2552139E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0028744642514702E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010146 0.010260 0.010348 0.010518 0.010617 0.010712 0.010939 0.011025 0.011308 0.011486 0.011627 Highest eigenvalues 2.155984 2.157924 2.304299 2.317108 2.333474 2.487053 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.2691961 -0.137269E+03 0.426E-02 1.35 0.0 T 2 -137.2691920 0.414779E-05 0.429E-02 1.35 1.0 T 3 -137.2691989 -0.692241E-05 0.281E-02 1.35 1.0 T 4 -137.2691986 0.257583E-06 0.128E-02 1.35 1.0 T 5 -137.2692010 -0.237365E-05 0.631E-03 1.35 1.8 T 6 -137.2692012 -0.230342E-06 0.221E-03 1.35 5.2 T 7 -137.2692013 -0.199155E-07 0.158E-03 1.35 7.2 T 8 -137.2692013 -0.160467E-07 0.115E-03 1.35 9.9 T 9 -137.2692013 -0.508135E-08 0.659E-04 1.35 17.3 T 10 -137.2692013 -0.186367E-08 0.436E-04 1.35 26.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.039 sec * total energy : -135.5140819 Eh change -0.3775157E-04 Eh gradient norm : 0.0025379 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0333883 α lambda -0.1822574E-04 maximum displ.: 0.0144510 α in ANC's #7, #9, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.2692023 -0.137269E+03 0.127E-02 1.35 0.0 T 2 -137.2692023 0.571381E-07 0.126E-02 1.35 1.0 T 3 -137.2692027 -0.382883E-06 0.815E-03 1.35 1.4 T 4 -137.2692026 0.627015E-07 0.635E-03 1.35 1.8 T 5 -137.2692029 -0.248652E-06 0.106E-03 1.35 10.8 T 6 -137.2692029 -0.176958E-07 0.678E-04 1.35 16.8 T 7 -137.2692029 -0.128733E-08 0.482E-04 1.35 23.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -135.5140995 Eh change -0.1765083E-04 Eh gradient norm : 0.0011644 Eh/α predicted -0.1154314E-04 ( -34.60%) displ. norm : 0.1884379 α lambda -0.6006320E-04 maximum displ.: 0.0838519 α in ANC's #7, #9, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.2688737 -0.137269E+03 0.821E-02 1.36 0.0 T 2 -137.2687863 0.874532E-04 0.159E-01 1.36 1.0 T 3 -137.2688990 -0.112766E-03 0.320E-02 1.36 1.0 T 4 -137.2688896 0.947354E-05 0.184E-02 1.35 1.0 T 5 -137.2689001 -0.105008E-04 0.972E-03 1.36 1.2 T 6 -137.2689012 -0.115757E-05 0.347E-03 1.36 3.3 T 7 -137.2689012 0.323609E-07 0.218E-03 1.36 5.2 T 8 -137.2689013 -0.987792E-07 0.144E-03 1.36 7.9 T 9 -137.2689013 -0.611041E-08 0.935E-04 1.36 12.2 T 10 -137.2689013 -0.500535E-08 0.551E-04 1.36 20.7 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.038 sec * total energy : -135.5140620 Eh change 0.3751509E-04 Eh gradient norm : 0.0067358 Eh/α predicted -0.3051304E-04 (-181.34%) displ. norm : 0.0516018 α lambda -0.1170371E-03 maximum displ.: 0.0188580 α in ANC's #9, #7, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.2689815 -0.137269E+03 0.638E-02 1.35 0.0 T 2 -137.2689120 0.694820E-04 0.141E-01 1.35 1.0 T 3 -137.2689978 -0.857256E-04 0.173E-02 1.35 1.0 T 4 -137.2689958 0.196634E-05 0.219E-02 1.35 1.0 T 5 -137.2689988 -0.301730E-05 0.323E-03 1.35 3.5 T 6 -137.2689989 -0.688987E-07 0.132E-03 1.35 8.6 T 7 -137.2689989 -0.316879E-08 0.821E-04 1.35 13.9 T 8 -137.2689989 -0.240249E-08 0.643E-04 1.35 17.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.034 sec * total energy : -135.5141302 Eh change -0.6814756E-04 Eh gradient norm : 0.0043640 Eh/α predicted -0.5867518E-04 ( -13.90%) displ. norm : 0.0404135 α lambda -0.4455742E-04 maximum displ.: 0.0122429 α in ANC's #39, #23, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.2692748 -0.137269E+03 0.216E-02 1.35 0.0 T 2 -137.2692688 0.603541E-05 0.421E-02 1.35 1.0 T 3 -137.2692773 -0.855004E-05 0.842E-03 1.35 1.4 T 4 -137.2692761 0.126485E-05 0.550E-03 1.35 2.1 T 5 -137.2692773 -0.118197E-05 0.368E-03 1.35 3.1 T 6 -137.2692775 -0.269460E-06 0.116E-03 1.35 9.8 T 7 -137.2692775 -0.698338E-08 0.584E-04 1.35 19.5 T 8 -137.2692775 -0.282063E-08 0.380E-04 1.35 30.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.031 sec * total energy : -135.5141542 Eh change -0.2400854E-04 Eh gradient norm : 0.0010571 Eh/α predicted -0.2231639E-04 ( -7.05%) displ. norm : 0.0738548 α lambda -0.1304731E-04 maximum displ.: 0.0389352 α in ANC's #9, #7, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.2692976 -0.137269E+03 0.230E-02 1.35 0.0 T 2 -137.2692946 0.300906E-05 0.350E-02 1.35 1.0 T 3 -137.2692982 -0.366053E-05 0.115E-02 1.35 1.0 T 4 -137.2692981 0.186138E-06 0.109E-02 1.35 1.0 T 5 -137.2692985 -0.448365E-06 0.134E-03 1.35 8.5 T 6 -137.2692985 -0.126985E-07 0.111E-03 1.35 10.2 T 7 -137.2692985 -0.595611E-08 0.814E-04 1.35 14.0 T 8 -137.2692985 -0.433909E-08 0.407E-04 1.35 28.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.031 sec * total energy : -135.5141707 Eh change -0.1658367E-04 Eh gradient norm : 0.0008320 Eh/α predicted -0.6539769E-05 ( -60.57%) displ. norm : 0.2281430 α lambda -0.3241783E-04 maximum displ.: 0.1108900 α in ANC's #9, #7, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.2690359 -0.137269E+03 0.593E-02 1.35 0.0 T 2 -137.2690323 0.350732E-05 0.589E-02 1.35 1.0 T 3 -137.2690365 -0.410494E-05 0.412E-02 1.35 1.0 T 4 -137.2690372 -0.769296E-06 0.251E-02 1.35 1.0 T 5 -137.2690402 -0.298904E-05 0.387E-03 1.35 2.9 T 6 -137.2690404 -0.160960E-06 0.311E-03 1.35 3.7 T 7 -137.2690404 -0.477120E-07 0.256E-03 1.35 4.5 T 8 -137.2690405 -0.422898E-07 0.116E-03 1.35 9.9 T 9 -137.2690405 -0.828479E-08 0.958E-04 1.35 11.9 T 10 -137.2690405 -0.357997E-08 0.673E-04 1.35 16.9 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.039 sec * total energy : -135.5142093 Eh change -0.3855028E-04 Eh gradient norm : 0.0013635 Eh/α predicted -0.1658819E-04 ( -56.97%) displ. norm : 0.3223300 α lambda -0.3431869E-04 maximum displ.: 0.1613975 α in ANC's #9, #7, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.2686332 -0.137269E+03 0.843E-02 1.34 0.0 T 2 -137.2686228 0.103673E-04 0.892E-02 1.35 1.0 T 3 -137.2686346 -0.118331E-04 0.549E-02 1.35 1.0 T 4 -137.2686343 0.331641E-06 0.387E-02 1.34 1.0 T 5 -137.2686408 -0.654402E-05 0.515E-03 1.34 2.2 T 6 -137.2686411 -0.211519E-06 0.477E-03 1.35 2.4 T 7 -137.2686411 -0.919129E-07 0.333E-03 1.35 3.4 T 8 -137.2686412 -0.101016E-06 0.152E-03 1.34 7.5 T 9 -137.2686413 -0.130661E-07 0.104E-03 1.35 11.0 T 10 -137.2686413 -0.564140E-08 0.536E-04 1.34 21.3 T 11 -137.2686413 -0.706044E-08 0.385E-04 1.35 29.6 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.038 sec * total energy : -135.5142485 Eh change -0.3918533E-04 Eh gradient norm : 0.0016655 Eh/α predicted -0.1795345E-04 ( -54.18%) displ. norm : 0.3491768 α lambda -0.3378834E-04 maximum displ.: 0.1777791 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.2685811 -0.137269E+03 0.874E-02 1.34 0.0 T 2 -137.2685779 0.319004E-05 0.756E-02 1.34 1.0 T 3 -137.2685806 -0.269907E-05 0.620E-02 1.34 1.0 T 4 -137.2685846 -0.394782E-05 0.258E-02 1.34 1.0 T 5 -137.2685874 -0.282850E-05 0.607E-03 1.34 1.9 T 6 -137.2685875 -0.118154E-06 0.546E-03 1.34 2.1 T 7 -137.2685876 -0.101216E-06 0.316E-03 1.34 3.6 T 8 -137.2685877 -0.886546E-07 0.182E-03 1.34 6.3 T 9 -137.2685877 -0.169431E-07 0.149E-03 1.34 7.6 T 10 -137.2685878 -0.884472E-08 0.753E-04 1.34 15.1 T 11 -137.2685878 -0.110786E-07 0.196E-04 1.34 58.3 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.037 sec * total energy : -135.5142888 Eh change -0.4030636E-04 Eh gradient norm : 0.0018835 Eh/α predicted -0.1781020E-04 ( -55.81%) displ. norm : 0.5008707 α lambda -0.5157785E-04 maximum displ.: 0.2641500 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.2679941 -0.137268E+03 0.126E-01 1.34 0.0 T 2 -137.2679862 0.785634E-05 0.109E-01 1.34 1.0 T 3 -137.2679930 -0.675326E-05 0.887E-02 1.34 1.0 T 4 -137.2680047 -0.117566E-04 0.246E-02 1.34 1.0 T 5 -137.2680074 -0.271148E-05 0.974E-03 1.34 1.2 T 6 -137.2680075 -0.537618E-07 0.769E-03 1.34 1.5 T 7 -137.2680078 -0.330723E-06 0.494E-03 1.34 2.3 T 8 -137.2680080 -0.150227E-06 0.251E-03 1.34 4.5 T 9 -137.2680080 -0.422700E-07 0.155E-03 1.34 7.3 T 10 -137.2680080 -0.286978E-07 0.603E-04 1.34 18.9 T 11 -137.2680081 -0.831699E-08 0.514E-04 1.34 22.2 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.040 sec * total energy : -135.5143529 Eh change -0.6413355E-04 Eh gradient norm : 0.0024183 Eh/α predicted -0.2867000E-04 ( -55.30%) displ. norm : 0.4983410 α lambda -0.9049226E-04 maximum displ.: 0.2654113 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.2672421 -0.137267E+03 0.126E-01 1.34 0.0 T 2 -137.2672321 0.997917E-05 0.106E-01 1.34 1.0 T 3 -137.2672347 -0.259481E-05 0.926E-02 1.34 1.0 T 4 -137.2672507 -0.159908E-04 0.346E-02 1.34 1.0 T 5 -137.2672564 -0.571562E-05 0.985E-03 1.34 1.2 T 6 -137.2672567 -0.301154E-06 0.753E-03 1.34 1.5 T 7 -137.2672570 -0.219480E-06 0.508E-03 1.34 2.2 T 8 -137.2672571 -0.156227E-06 0.268E-03 1.34 4.3 T 9 -137.2672572 -0.468637E-07 0.198E-03 1.34 5.8 T 10 -137.2672572 -0.196233E-07 0.139E-03 1.34 8.2 T 11 -137.2672572 -0.127442E-07 0.385E-04 1.34 29.6 T 12 -137.2672572 -0.339915E-08 0.174E-04 1.34 65.4 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.035 sec * total energy : -135.5144227 Eh change -0.6974200E-04 Eh gradient norm : 0.0027799 Eh/α predicted -0.5648778E-04 ( -19.00%) displ. norm : 0.3888519 α lambda -0.9756895E-04 maximum displ.: 0.2088568 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.2690572 -0.137269E+03 0.987E-02 1.34 0.0 T 2 -137.2690464 0.107850E-04 0.889E-02 1.34 1.0 T 3 -137.2690533 -0.687763E-05 0.730E-02 1.34 1.0 T 4 -137.2690630 -0.970798E-05 0.345E-02 1.34 1.0 T 5 -137.2690693 -0.629260E-05 0.717E-03 1.34 1.6 T 6 -137.2690696 -0.328950E-06 0.516E-03 1.34 2.2 T 7 -137.2690698 -0.135114E-06 0.463E-03 1.34 2.5 T 8 -137.2690699 -0.932343E-07 0.232E-03 1.34 4.9 T 9 -137.2690699 -0.319140E-07 0.183E-03 1.34 6.2 T 10 -137.2690699 -0.162682E-07 0.126E-03 1.34 9.0 T 11 -137.2690699 -0.125497E-07 0.459E-04 1.34 24.8 T 12 -137.2690699 -0.341399E-08 0.293E-04 1.34 38.9 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.037 sec * total energy : -135.5144945 Eh change -0.7182050E-04 Eh gradient norm : 0.0024230 Eh/α predicted -0.5616429E-04 ( -21.80%) displ. norm : 0.3954963 α lambda -0.7082197E-04 maximum displ.: 0.2133726 α in ANC's #9, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.2677767 -0.137268E+03 0.100E-01 1.34 0.0 T 2 -137.2677683 0.831879E-05 0.837E-02 1.34 1.0 T 3 -137.2677662 0.215698E-05 0.810E-02 1.34 1.0 T 4 -137.2677825 -0.163267E-04 0.306E-02 1.34 1.0 T 5 -137.2677879 -0.540352E-05 0.720E-03 1.34 1.6 T 6 -137.2677881 -0.214950E-06 0.493E-03 1.34 2.3 T 7 -137.2677883 -0.184880E-06 0.436E-03 1.34 2.6 T 8 -137.2677884 -0.979599E-07 0.246E-03 1.34 4.6 T 9 -137.2677884 -0.299327E-07 0.193E-03 1.34 5.9 T 10 -137.2677885 -0.186672E-07 0.117E-03 1.34 9.8 T 11 -137.2677885 -0.180240E-07 0.494E-04 1.34 23.1 T 12 -137.2677885 -0.179148E-08 0.358E-04 1.34 31.9 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.038 sec * total energy : -135.5145443 Eh change -0.4979076E-04 Eh gradient norm : 0.0029821 Eh/α predicted -0.4095154E-04 ( -17.75%) displ. norm : 0.2271743 α lambda -0.9380253E-04 maximum displ.: 0.1113013 α in ANC's #7, #9, #21, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.2731891 -0.137273E+03 0.685E-02 1.35 0.0 T 2 -137.2731762 0.129312E-04 0.784E-02 1.35 1.0 T 3 -137.2731963 -0.201567E-04 0.453E-02 1.35 1.0 T 4 -137.2731961 0.205773E-06 0.218E-02 1.35 1.0 T 5 -137.2732022 -0.607780E-05 0.897E-03 1.35 1.3 T 6 -137.2732027 -0.531411E-06 0.524E-03 1.35 2.2 T 7 -137.2732028 -0.731885E-07 0.440E-03 1.35 2.6 T 8 -137.2732030 -0.188252E-06 0.302E-03 1.35 3.8 T 9 -137.2732031 -0.538707E-07 0.260E-03 1.35 4.4 T 10 -137.2732031 -0.418088E-07 0.134E-03 1.35 8.5 T 11 -137.2732031 -0.248664E-07 0.466E-04 1.35 24.5 T 12 -137.2732031 -0.248221E-08 0.378E-04 1.35 30.2 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.038 sec * total energy : -135.5145651 Eh change -0.2079091E-04 Eh gradient norm : 0.0043469 Eh/α predicted -0.4932538E-04 ( 137.24%) displ. norm : 0.3217918 α lambda -0.8028385E-04 maximum displ.: 0.1803572 α in ANC's #7, #9, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.2684256 -0.137268E+03 0.826E-02 1.35 0.0 T 2 -137.2684246 0.103532E-05 0.625E-02 1.36 1.0 T 3 -137.2684205 0.409434E-05 0.671E-02 1.35 1.0 T 4 -137.2684306 -0.101548E-04 0.111E-02 1.35 1.0 T 5 -137.2684321 -0.147673E-05 0.794E-03 1.36 1.4 T 6 -137.2684322 -0.723196E-07 0.473E-03 1.36 2.4 T 7 -137.2684324 -0.190307E-06 0.378E-03 1.36 3.0 T 8 -137.2684324 -0.682082E-07 0.213E-03 1.36 5.3 T 9 -137.2684325 -0.183331E-07 0.165E-03 1.36 6.9 T 10 -137.2684325 -0.167229E-07 0.889E-04 1.36 12.8 T 11 -137.2684325 -0.104079E-07 0.308E-04 1.36 37.0 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.033 sec * total energy : -135.5146113 Eh change -0.4626737E-04 Eh gradient norm : 0.0025539 Eh/α predicted -0.4429948E-04 ( -4.25%) displ. norm : 0.0459190 α lambda -0.2740650E-04 maximum displ.: 0.0165387 α in ANC's #3, #6, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.2688013 -0.137269E+03 0.158E-02 1.36 0.0 T 2 -137.2688000 0.126609E-05 0.248E-02 1.36 1.0 T 3 -137.2688024 -0.235134E-05 0.747E-03 1.36 1.5 T 4 -137.2688022 0.174053E-06 0.714E-03 1.36 1.6 T 5 -137.2688025 -0.313648E-06 0.180E-03 1.36 6.3 T 6 -137.2688026 -0.413879E-07 0.877E-04 1.36 13.0 T 7 -137.2688026 -0.383741E-08 0.801E-04 1.36 14.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.035 sec * total energy : -135.5146334 Eh change -0.2203270E-04 Eh gradient norm : 0.0015944 Eh/α predicted -0.1373698E-04 ( -37.65%) displ. norm : 0.2027119 α lambda -0.5306674E-04 maximum displ.: 0.1211076 α in ANC's #7, #3, #19, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.2693938 -0.137269E+03 0.585E-02 1.36 0.0 T 2 -137.2693887 0.507904E-05 0.651E-02 1.36 1.0 T 3 -137.2693995 -0.107437E-04 0.388E-02 1.36 1.0 T 4 -137.2693989 0.570603E-06 0.245E-02 1.36 1.0 T 5 -137.2694034 -0.447226E-05 0.607E-03 1.36 1.9 T 6 -137.2694037 -0.322013E-06 0.230E-03 1.36 5.0 T 7 -137.2694037 -0.160255E-07 0.172E-03 1.36 6.6 T 8 -137.2694037 -0.186601E-07 0.932E-04 1.36 12.2 T 9 -137.2694037 -0.393814E-08 0.743E-04 1.36 15.3 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.039 sec * total energy : -135.5146689 Eh change -0.3556163E-04 Eh gradient norm : 0.0019494 Eh/α predicted -0.2701835E-04 ( -24.02%) displ. norm : 0.1098553 α lambda -0.1548684E-04 maximum displ.: 0.0691067 α in ANC's #7, #9, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.2696687 -0.137270E+03 0.294E-02 1.36 0.0 T 2 -137.2696691 -0.346557E-06 0.200E-02 1.36 1.0 T 3 -137.2696660 0.310723E-05 0.283E-02 1.36 1.0 T 4 -137.2696698 -0.380741E-05 0.533E-03 1.36 2.1 T 5 -137.2696703 -0.492026E-06 0.434E-03 1.36 2.6 T 6 -137.2696704 -0.801570E-07 0.154E-03 1.36 7.4 T 7 -137.2696704 -0.894175E-08 0.106E-03 1.36 10.8 T 8 -137.2696704 -0.888602E-08 0.942E-04 1.36 12.1 T 9 -137.2696704 -0.124181E-07 0.612E-04 1.36 18.6 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.040 sec * total energy : -135.5146841 Eh change -0.1518716E-04 Eh gradient norm : 0.0018200 Eh/α predicted -0.7785833E-05 ( -48.73%) displ. norm : 0.2046921 α lambda -0.2222569E-04 maximum displ.: 0.1310075 α in ANC's #7, #9, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.2690720 -0.137269E+03 0.523E-02 1.36 0.0 T 2 -137.2690690 0.300021E-05 0.455E-02 1.36 1.0 T 3 -137.2690686 0.451492E-06 0.447E-02 1.36 1.0 T 4 -137.2690736 -0.504543E-05 0.127E-02 1.36 1.0 T 5 -137.2690755 -0.188061E-05 0.421E-03 1.36 2.7 T 6 -137.2690756 -0.102635E-06 0.239E-03 1.36 4.8 T 7 -137.2690757 -0.465500E-07 0.199E-03 1.36 5.7 T 8 -137.2690757 -0.277151E-07 0.136E-03 1.36 8.4 T 9 -137.2690757 -0.872075E-08 0.111E-03 1.36 10.3 T 10 -137.2690757 -0.707510E-08 0.663E-04 1.36 17.2 T 11 -137.2690757 -0.483388E-08 0.349E-04 1.36 32.7 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.043 sec * total energy : -135.5147069 Eh change -0.2277369E-04 Eh gradient norm : 0.0014581 Eh/α predicted -0.1132357E-04 ( -50.28%) displ. norm : 0.2265418 α lambda -0.1951799E-04 maximum displ.: 0.1520327 α in ANC's #7, #9, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.2684739 -0.137268E+03 0.545E-02 1.36 0.0 T 2 -137.2684739 -0.600598E-07 0.358E-02 1.36 1.0 T 3 -137.2684594 0.145071E-04 0.568E-02 1.36 1.0 T 4 -137.2684752 -0.158164E-04 0.893E-03 1.36 1.3 T 5 -137.2684767 -0.150486E-05 0.540E-03 1.36 2.1 T 6 -137.2684768 -0.111924E-06 0.221E-03 1.36 5.1 T 7 -137.2684769 -0.317008E-07 0.155E-03 1.36 7.4 T 8 -137.2684769 -0.433672E-07 0.124E-03 1.36 9.2 T 9 -137.2684769 -0.985943E-08 0.914E-04 1.36 12.5 T 10 -137.2684769 -0.241840E-08 0.549E-04 1.36 20.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.034 sec * total energy : -135.5147274 Eh change -0.2047922E-04 Eh gradient norm : 0.0017630 Eh/α predicted -0.9982969E-05 ( -51.25%) displ. norm : 0.2863379 α lambda -0.2211020E-04 maximum displ.: 0.1920977 α in ANC's #7, #9, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.2681102 -0.137268E+03 0.659E-02 1.36 0.0 T 2 -137.2681120 -0.173800E-05 0.389E-02 1.36 1.0 T 3 -137.2680869 0.250657E-04 0.477E-02 1.36 1.0 T 4 -137.2681131 -0.261452E-04 0.696E-03 1.36 1.6 T 5 -137.2681140 -0.917866E-06 0.490E-03 1.36 2.3 T 6 -137.2681142 -0.213368E-06 0.329E-03 1.36 3.5 T 7 -137.2681142 -0.369779E-07 0.183E-03 1.36 6.2 T 8 -137.2681143 -0.381226E-07 0.123E-03 1.36 9.2 T 9 -137.2681143 -0.127907E-07 0.115E-03 1.36 9.9 T 10 -137.2681143 -0.346117E-08 0.662E-04 1.36 17.2 T 11 -137.2681143 -0.597481E-08 0.230E-04 1.36 49.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.037 sec * total energy : -135.5147491 Eh change -0.2174723E-04 Eh gradient norm : 0.0023923 Eh/α predicted -0.1146027E-04 ( -47.30%) displ. norm : 0.1598594 α lambda -0.2371190E-04 maximum displ.: 0.0999849 α in ANC's #7, #9, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.2690722 -0.137269E+03 0.350E-02 1.36 0.0 T 2 -137.2690727 -0.512798E-06 0.228E-02 1.36 1.0 T 3 -137.2690709 0.175387E-05 0.299E-02 1.36 1.0 T 4 -137.2690729 -0.201746E-05 0.633E-03 1.36 1.8 T 5 -137.2690732 -0.277075E-06 0.307E-03 1.36 3.7 T 6 -137.2690733 -0.341441E-07 0.123E-03 1.36 9.3 T 7 -137.2690733 -0.140217E-07 0.101E-03 1.36 11.3 T 8 -137.2690733 -0.251185E-08 0.573E-04 1.36 19.9 T 9 -137.2690733 -0.227712E-08 0.412E-04 1.36 27.7 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.041 sec * total energy : -135.5147676 Eh change -0.1850585E-04 Eh gradient norm : 0.0016558 Eh/α predicted -0.1216276E-04 ( -34.28%) displ. norm : 0.4771289 α lambda -0.3657505E-04 maximum displ.: 0.3026425 α in ANC's #7, #9, #3, ... * RMSD in coord.: 0.5218269 α energy gain -0.7235016E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0041531070089198E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010162 0.010300 0.010354 0.010514 0.010659 0.010713 0.010954 0.010995 0.011258 0.011660 0.011691 Highest eigenvalues 2.149150 2.158591 2.302029 2.307806 2.333416 2.485429 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.2678991 -0.137268E+03 0.107E-01 1.36 0.0 T 2 -137.2679039 -0.489253E-05 0.682E-02 1.36 1.0 T 3 -137.2678860 0.179342E-04 0.880E-02 1.36 1.0 T 4 -137.2679066 -0.205509E-04 0.198E-02 1.36 1.0 T 5 -137.2679090 -0.239608E-05 0.825E-03 1.36 1.4 T 6 -137.2679091 -0.141064E-06 0.481E-03 1.36 2.4 T 7 -137.2679093 -0.180901E-06 0.275E-03 1.36 4.1 T 8 -137.2679093 -0.424342E-07 0.156E-03 1.36 7.3 T 9 -137.2679093 -0.143489E-07 0.127E-03 1.36 8.9 T 10 -137.2679093 -0.884083E-08 0.100E-03 1.36 11.4 T 11 -137.2679094 -0.745001E-08 0.419E-04 1.36 27.2 T 12 -137.2679094 -0.152559E-08 0.263E-04 1.36 43.4 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.041 sec * total energy : -135.5147962 Eh change -0.2857636E-04 Eh gradient norm : 0.0034217 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0265622 α lambda -0.2205284E-04 maximum displ.: 0.0079883 α in ANC's #15, #11, #19, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.2690241 -0.137269E+03 0.108E-02 1.36 0.0 T 2 -137.2690245 -0.414943E-06 0.876E-03 1.36 1.3 T 3 -137.2690246 -0.104063E-06 0.778E-03 1.36 1.5 T 4 -137.2690246 -0.108771E-07 0.215E-03 1.36 5.3 T 5 -137.2690247 -0.108840E-06 0.116E-03 1.36 9.8 T 6 -137.2690247 -0.633190E-08 0.524E-04 1.36 21.7 T 7 -137.2690247 -0.188399E-08 0.327E-04 1.36 34.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.042 sec * total energy : -135.5148151 Eh change -0.1895420E-04 Eh gradient norm : 0.0009999 Eh/α predicted -0.1383373E-04 ( -27.01%) displ. norm : 0.0694799 α lambda -0.1852393E-04 maximum displ.: 0.0224536 α in ANC's #15, #16, #11, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -137.2702699 -0.137270E+03 0.205E-02 1.36 0.0 T 2 -137.2702700 -0.756982E-07 0.180E-02 1.36 1.0 T 3 -137.2702704 -0.389883E-06 0.148E-02 1.36 1.0 T 4 -137.2702707 -0.330095E-06 0.579E-03 1.36 2.0 T 5 -137.2702710 -0.272422E-06 0.259E-03 1.36 4.4 T 6 -137.2702710 -0.391078E-07 0.834E-04 1.36 13.7 T 7 -137.2702710 -0.601995E-08 0.582E-04 1.36 19.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.042 sec * total energy : -135.5148300 Eh change -0.1488023E-04 Eh gradient norm : 0.0024322 Eh/α predicted -0.9282235E-05 ( -37.62%) displ. norm : 0.0724827 α lambda -0.2246863E-04 maximum displ.: 0.0239245 α in ANC's #35, #11, #15, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -137.2704669 -0.137270E+03 0.438E-02 1.37 0.0 T 2 -137.2704438 0.230360E-04 0.863E-02 1.37 1.0 T 3 -137.2704731 -0.292426E-04 0.145E-02 1.37 1.0 T 4 -137.2704728 0.276885E-06 0.166E-02 1.37 1.0 T 5 -137.2704735 -0.745361E-06 0.185E-03 1.37 6.1 T 6 -137.2704736 -0.246221E-07 0.139E-03 1.37 8.2 T 7 -137.2704736 -0.391401E-08 0.620E-04 1.37 18.4 T 8 -137.2704736 -0.259300E-08 0.352E-04 1.37 32.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.034 sec * total energy : -135.5148302 Eh change -0.2047859E-06 Eh gradient norm : 0.0035178 Eh/α predicted -0.1130713E-04 (5421.44%) displ. norm : 0.0499106 α lambda -0.3445510E-04 maximum displ.: 0.0169174 α in ANC's #16, #15, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -137.2698981 -0.137270E+03 0.231E-02 1.37 0.0 T 2 -137.2698948 0.329692E-05 0.335E-02 1.36 1.0 T 3 -137.2699000 -0.523118E-05 0.117E-02 1.37 1.0 T 4 -137.2698996 0.370956E-06 0.953E-03 1.37 1.2 T 5 -137.2699004 -0.757651E-06 0.251E-03 1.37 4.5 T 6 -137.2699004 -0.443787E-07 0.968E-04 1.37 11.8 T 7 -137.2699004 -0.137243E-08 0.637E-04 1.37 17.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.039 sec * total energy : -135.5148531 Eh change -0.2282594E-04 Eh gradient norm : 0.0017194 Eh/α predicted -0.1727244E-04 ( -24.33%) displ. norm : 0.1111032 α lambda -0.1647731E-04 maximum displ.: 0.0364999 α in ANC's #7, #16, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -137.2691952 -0.137269E+03 0.304E-02 1.36 0.0 T 2 -137.2691955 -0.314509E-06 0.267E-02 1.36 1.0 T 3 -137.2691965 -0.957595E-06 0.216E-02 1.36 1.0 T 4 -137.2691969 -0.384564E-06 0.428E-03 1.36 2.7 T 5 -137.2691975 -0.571970E-06 0.271E-03 1.36 4.2 T 6 -137.2691975 -0.433847E-07 0.124E-03 1.36 9.2 T 7 -137.2691975 -0.294963E-08 0.876E-04 1.36 13.0 T 8 -137.2691975 -0.448685E-08 0.569E-04 1.36 20.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.042 sec * total energy : -135.5148667 Eh change -0.1362484E-04 Eh gradient norm : 0.0012663 Eh/α predicted -0.8285105E-05 ( -39.19%) displ. norm : 0.0885592 α lambda -0.8804001E-05 maximum displ.: 0.0339610 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -137.2692597 -0.137269E+03 0.254E-02 1.36 0.0 T 2 -137.2692566 0.301802E-05 0.381E-02 1.37 1.0 T 3 -137.2692609 -0.426709E-05 0.121E-02 1.37 1.0 T 4 -137.2692605 0.390826E-06 0.129E-02 1.37 1.0 T 5 -137.2692611 -0.547384E-06 0.215E-03 1.37 5.3 T 6 -137.2692611 -0.723440E-07 0.838E-04 1.37 13.6 T 7 -137.2692611 -0.279712E-08 0.592E-04 1.37 19.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.035 sec * total energy : -135.5148771 Eh change -0.1039341E-04 Eh gradient norm : 0.0011225 Eh/α predicted -0.4423583E-05 ( -57.44%) displ. norm : 0.1481640 α lambda -0.1655408E-04 maximum displ.: 0.0624251 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -137.2697580 -0.137270E+03 0.373E-02 1.36 0.0 T 2 -137.2697537 0.434982E-05 0.501E-02 1.37 1.0 T 3 -137.2697604 -0.673796E-05 0.197E-02 1.37 1.0 T 4 -137.2697597 0.731944E-06 0.193E-02 1.37 1.0 T 5 -137.2697609 -0.123315E-05 0.339E-03 1.37 3.4 T 6 -137.2697611 -0.175498E-06 0.139E-03 1.37 8.2 T 7 -137.2697611 -0.495933E-08 0.111E-03 1.37 10.2 T 8 -137.2697611 -0.401448E-08 0.540E-04 1.37 21.1 T 9 -137.2697611 -0.263333E-08 0.429E-04 1.37 26.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.031 sec * total energy : -135.5148942 Eh change -0.1716076E-04 Eh gradient norm : 0.0012733 Eh/α predicted -0.8362616E-05 ( -51.27%) displ. norm : 0.1682563 α lambda -0.1363390E-04 maximum displ.: 0.0736241 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -137.2696147 -0.137270E+03 0.402E-02 1.36 0.0 T 2 -137.2696111 0.359939E-05 0.509E-02 1.36 1.0 T 3 -137.2696169 -0.577453E-05 0.216E-02 1.36 1.0 T 4 -137.2696161 0.746340E-06 0.184E-02 1.36 1.0 T 5 -137.2696174 -0.129997E-05 0.337E-03 1.36 3.4 T 6 -137.2696176 -0.153111E-06 0.148E-03 1.36 7.7 T 7 -137.2696176 -0.742381E-08 0.119E-03 1.36 9.6 T 8 -137.2696176 -0.435352E-08 0.612E-04 1.36 18.6 T 9 -137.2696176 -0.355647E-08 0.485E-04 1.36 23.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.036 sec * total energy : -135.5149104 Eh change -0.1619878E-04 Eh gradient norm : 0.0014666 Eh/α predicted -0.6904456E-05 ( -57.38%) displ. norm : 0.2451111 α lambda -0.1976951E-04 maximum displ.: 0.1082444 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -137.2694790 -0.137269E+03 0.557E-02 1.36 0.0 T 2 -137.2694734 0.558343E-05 0.663E-02 1.36 1.0 T 3 -137.2694823 -0.882816E-05 0.314E-02 1.36 1.0 T 4 -137.2694814 0.886260E-06 0.243E-02 1.36 1.0 T 5 -137.2694835 -0.214833E-05 0.486E-03 1.36 2.3 T 6 -137.2694838 -0.259239E-06 0.225E-03 1.36 5.1 T 7 -137.2694838 -0.153779E-07 0.160E-03 1.36 7.1 T 8 -137.2694838 -0.916228E-08 0.883E-04 1.36 12.9 T 9 -137.2694838 -0.694931E-08 0.738E-04 1.36 15.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.044 sec * total energy : -135.5149357 Eh change -0.2529380E-04 Eh gradient norm : 0.0014998 Eh/α predicted -0.1014967E-04 ( -59.87%) displ. norm : 0.3965226 α lambda -0.3418234E-04 maximum displ.: 0.1801104 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -137.2689638 -0.137269E+03 0.886E-02 1.36 0.0 T 2 -137.2689473 0.164322E-04 0.109E-01 1.36 1.0 T 3 -137.2689718 -0.244634E-04 0.483E-02 1.36 1.0 T 4 -137.2689689 0.291033E-05 0.386E-02 1.36 1.0 T 5 -137.2689747 -0.582158E-05 0.686E-03 1.36 1.7 T 6 -137.2689752 -0.537603E-06 0.354E-03 1.36 3.2 T 7 -137.2689753 -0.384393E-07 0.247E-03 1.36 4.6 T 8 -137.2689753 -0.256514E-07 0.150E-03 1.36 7.6 T 9 -137.2689753 -0.162466E-07 0.121E-03 1.36 9.4 T 10 -137.2689753 -0.478633E-08 0.781E-04 1.36 14.6 T 11 -137.2689753 -0.827237E-08 0.396E-04 1.36 28.8 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.036 sec * total energy : -135.5149758 Eh change -0.4001946E-04 Eh gradient norm : 0.0015907 Eh/α predicted -0.1828796E-04 ( -54.30%) displ. norm : 0.4695756 α lambda -0.3760263E-04 maximum displ.: 0.2172218 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -137.2678501 -0.137268E+03 0.101E-01 1.36 0.0 T 2 -137.2678340 0.160716E-04 0.117E-01 1.37 1.0 T 3 -137.2678601 -0.260336E-04 0.576E-02 1.37 1.0 T 4 -137.2678564 0.362054E-05 0.425E-02 1.37 1.0 T 5 -137.2678639 -0.749083E-05 0.893E-03 1.37 1.3 T 6 -137.2678648 -0.830808E-06 0.433E-03 1.37 2.6 T 7 -137.2678648 -0.550863E-07 0.252E-03 1.37 4.5 T 8 -137.2678649 -0.354614E-07 0.180E-03 1.37 6.3 T 9 -137.2678649 -0.185577E-07 0.129E-03 1.37 8.9 T 10 -137.2678649 -0.708991E-08 0.838E-04 1.37 13.6 T 11 -137.2678649 -0.782035E-08 0.450E-04 1.37 25.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.036 sec * total energy : -135.5150164 Eh change -0.4065003E-04 Eh gradient norm : 0.0031146 Eh/α predicted -0.2064878E-04 ( -49.20%) displ. norm : 0.3027248 α lambda -0.4117314E-04 maximum displ.: 0.1465197 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -137.2684124 -0.137268E+03 0.652E-02 1.37 0.0 T 2 -137.2684036 0.881968E-05 0.813E-02 1.37 1.0 T 3 -137.2684170 -0.133716E-04 0.345E-02 1.37 1.0 T 4 -137.2684148 0.218681E-05 0.299E-02 1.37 1.0 T 5 -137.2684183 -0.357157E-05 0.512E-03 1.37 2.2 T 6 -137.2684187 -0.338771E-06 0.263E-03 1.37 4.3 T 7 -137.2684187 -0.104359E-07 0.180E-03 1.37 6.3 T 8 -137.2684187 -0.202782E-07 0.997E-04 1.37 11.4 T 9 -137.2684187 -0.694382E-08 0.865E-04 1.37 13.2 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.042 sec * total energy : -135.5150506 Eh change -0.3421923E-04 Eh gradient norm : 0.0025181 Eh/α predicted -0.2247726E-04 ( -34.31%) displ. norm : 0.3871345 α lambda -0.5363252E-04 maximum displ.: 0.1930117 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -137.2689090 -0.137269E+03 0.824E-02 1.38 0.0 T 2 -137.2688961 0.128339E-04 0.101E-01 1.38 1.0 T 3 -137.2689159 -0.197877E-04 0.435E-02 1.38 1.0 T 4 -137.2689124 0.352218E-05 0.378E-02 1.38 1.0 T 5 -137.2689181 -0.571794E-05 0.640E-03 1.38 1.8 T 6 -137.2689186 -0.472355E-06 0.357E-03 1.38 3.2 T 7 -137.2689186 -0.193582E-07 0.224E-03 1.38 5.1 T 8 -137.2689186 -0.404042E-07 0.145E-03 1.38 7.8 T 9 -137.2689186 -0.117577E-07 0.110E-03 1.38 10.3 T 10 -137.2689187 -0.620958E-08 0.669E-04 1.38 17.0 T 11 -137.2689187 -0.525935E-08 0.364E-04 1.38 31.3 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.042 sec * total energy : -135.5150940 Eh change -0.4337091E-04 Eh gradient norm : 0.0024136 Eh/α predicted -0.3083782E-04 ( -28.90%) displ. norm : 0.3526933 α lambda -0.5268068E-04 maximum displ.: 0.1870240 α in ANC's #7, #5, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -137.2698808 -0.137270E+03 0.732E-02 1.39 0.0 T 2 -137.2698729 0.787113E-05 0.875E-02 1.39 1.0 T 3 -137.2698873 -0.143975E-04 0.382E-02 1.39 1.0 T 4 -137.2698852 0.208872E-05 0.290E-02 1.39 1.0 T 5 -137.2698889 -0.363323E-05 0.590E-03 1.39 1.9 T 6 -137.2698893 -0.400885E-06 0.336E-03 1.39 3.4 T 7 -137.2698893 -0.146278E-07 0.216E-03 1.39 5.3 T 8 -137.2698893 -0.384475E-07 0.126E-03 1.39 9.0 T 9 -137.2698893 -0.959298E-08 0.940E-04 1.39 12.1 T 10 -137.2698893 -0.400442E-08 0.599E-04 1.39 19.0 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.037 sec * total energy : -135.5151367 Eh change -0.4273214E-04 Eh gradient norm : 0.0023503 Eh/α predicted -0.2961902E-04 ( -30.69%) displ. norm : 0.3243990 α lambda -0.4901202E-04 maximum displ.: 0.1801413 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -137.2698774 -0.137270E+03 0.676E-02 1.39 0.0 T 2 -137.2698709 0.649156E-05 0.816E-02 1.40 1.0 T 3 -137.2698832 -0.122939E-04 0.344E-02 1.39 1.0 T 4 -137.2698820 0.122679E-05 0.248E-02 1.40 1.0 T 5 -137.2698845 -0.248743E-05 0.505E-03 1.40 2.3 T 6 -137.2698847 -0.263239E-06 0.332E-03 1.40 3.4 T 7 -137.2698847 -0.228438E-07 0.195E-03 1.40 5.8 T 8 -137.2698848 -0.267818E-07 0.112E-03 1.40 10.2 T 9 -137.2698848 -0.894991E-08 0.845E-04 1.40 13.5 T 10 -137.2698848 -0.277274E-08 0.565E-04 1.40 20.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.035 sec * total energy : -135.5151791 Eh change -0.4233817E-04 Eh gradient norm : 0.0022516 Eh/α predicted -0.2708867E-04 ( -36.02%) displ. norm : 0.2892262 α lambda -0.5830442E-04 maximum displ.: 0.1722375 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -137.2713789 -0.137271E+03 0.593E-02 1.40 0.0 T 2 -137.2713748 0.406835E-05 0.711E-02 1.40 1.0 T 3 -137.2713849 -0.101262E-04 0.305E-02 1.40 1.0 T 4 -137.2713834 0.154165E-05 0.240E-02 1.40 1.0 T 5 -137.2713860 -0.266422E-05 0.618E-03 1.40 1.8 T 6 -137.2713864 -0.382051E-06 0.306E-03 1.40 3.7 T 7 -137.2713864 -0.111593E-07 0.179E-03 1.40 6.4 T 8 -137.2713865 -0.226870E-07 0.871E-04 1.40 13.1 T 9 -137.2713865 -0.653878E-08 0.736E-04 1.40 15.5 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.041 sec * total energy : -135.5152256 Eh change -0.4650349E-04 Eh gradient norm : 0.0026214 Eh/α predicted -0.3159439E-04 ( -32.06%) displ. norm : 0.3941932 α lambda -0.6808399E-04 maximum displ.: 0.2285368 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -137.2691682 -0.137269E+03 0.817E-02 1.41 0.0 T 2 -137.2691609 0.732551E-05 0.981E-02 1.41 1.0 T 3 -137.2691789 -0.180329E-04 0.414E-02 1.41 1.0 T 4 -137.2691786 0.285961E-06 0.196E-02 1.41 1.0 T 5 -137.2691807 -0.209820E-05 0.626E-03 1.41 1.8 T 6 -137.2691810 -0.284018E-06 0.298E-03 1.41 3.8 T 7 -137.2691810 -0.140945E-07 0.299E-03 1.41 3.8 T 8 -137.2691811 -0.403312E-07 0.121E-03 1.41 9.4 T 9 -137.2691811 -0.105438E-07 0.975E-04 1.41 11.7 T 10 -137.2691811 -0.388184E-08 0.685E-04 1.41 16.6 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.037 sec * total energy : -135.5152784 Eh change -0.5284521E-04 Eh gradient norm : 0.0031845 Eh/α predicted -0.3933536E-04 ( -25.56%) displ. norm : 0.3795400 α lambda -0.6777413E-04 maximum displ.: 0.2321159 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -137.2687928 -0.137269E+03 0.780E-02 1.41 0.0 T 2 -137.2687771 0.156951E-04 0.100E-01 1.41 1.0 T 3 -137.2688017 -0.245711E-04 0.413E-02 1.41 1.0 T 4 -137.2687968 0.487567E-05 0.453E-02 1.41 1.0 T 5 -137.2688044 -0.758276E-05 0.681E-03 1.41 1.7 T 6 -137.2688050 -0.583830E-06 0.375E-03 1.41 3.0 T 7 -137.2688050 -0.301386E-07 0.183E-03 1.41 6.2 T 8 -137.2688051 -0.235769E-07 0.893E-04 1.41 12.8 T 9 -137.2688051 -0.715070E-08 0.720E-04 1.41 15.8 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.040 sec * total energy : -135.5153296 Eh change -0.5119625E-04 Eh gradient norm : 0.0029971 Eh/α predicted -0.3877025E-04 ( -24.27%) displ. norm : 0.4707581 α lambda -0.7701702E-04 maximum displ.: 0.2882309 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -137.2679481 -0.137268E+03 0.959E-02 1.42 0.0 T 2 -137.2679241 0.240501E-04 0.122E-01 1.42 1.0 T 3 -137.2679617 -0.376872E-04 0.523E-02 1.42 1.0 T 4 -137.2679548 0.691141E-05 0.563E-02 1.42 1.0 T 5 -137.2679663 -0.115119E-04 0.795E-03 1.42 1.4 T 6 -137.2679672 -0.892289E-06 0.452E-03 1.42 2.5 T 7 -137.2679673 -0.360625E-07 0.249E-03 1.42 4.6 T 8 -137.2679673 -0.413636E-07 0.109E-03 1.42 10.5 T 9 -137.2679673 -0.589654E-08 0.871E-04 1.42 13.1 T 10 -137.2679673 -0.608097E-08 0.606E-04 1.42 18.8 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.038 sec * total energy : -135.5153805 Eh change -0.5093828E-04 Eh gradient norm : 0.0042523 Eh/α predicted -0.4704550E-04 ( -7.64%) displ. norm : 0.3184322 α lambda -0.7861506E-04 maximum displ.: 0.1986700 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -137.2700071 -0.137270E+03 0.714E-02 1.42 0.0 T 2 -137.2699684 0.387196E-04 0.114E-01 1.41 1.0 T 3 -137.2700182 -0.498107E-04 0.356E-02 1.42 1.0 T 4 -137.2700152 0.293504E-05 0.401E-02 1.42 1.0 T 5 -137.2700200 -0.481945E-05 0.578E-03 1.42 2.0 T 6 -137.2700205 -0.440808E-06 0.317E-03 1.42 3.6 T 7 -137.2700206 -0.715526E-07 0.161E-03 1.42 7.1 T 8 -137.2700206 -0.244293E-07 0.910E-04 1.42 12.5 T 9 -137.2700206 -0.467912E-08 0.627E-04 1.42 18.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.041 sec * total energy : -135.5154325 Eh change -0.5199828E-04 Eh gradient norm : 0.0024841 Eh/α predicted -0.4329777E-04 ( -16.73%) displ. norm : 0.4487341 α lambda -0.6324253E-04 maximum displ.: 0.2643199 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -137.2681413 -0.137268E+03 0.905E-02 1.42 0.0 T 2 -137.2681135 0.277395E-04 0.115E-01 1.42 1.0 T 3 -137.2681485 -0.349574E-04 0.521E-02 1.42 1.0 T 4 -137.2681448 0.371845E-05 0.540E-02 1.42 1.0 T 5 -137.2681539 -0.915143E-05 0.739E-03 1.42 1.5 T 6 -137.2681545 -0.612087E-06 0.399E-03 1.42 2.9 T 7 -137.2681546 -0.194744E-07 0.209E-03 1.42 5.5 T 8 -137.2681546 -0.324159E-07 0.111E-03 1.42 10.3 T 9 -137.2681546 -0.903111E-08 0.882E-04 1.42 12.9 T 10 -137.2681546 -0.211224E-08 0.627E-04 1.42 18.2 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.042 sec * total energy : -135.5154786 Eh change -0.4608245E-04 Eh gradient norm : 0.0033417 Eh/α predicted -0.3799145E-04 ( -17.56%) displ. norm : 0.3289157 α lambda -0.7816268E-04 maximum displ.: 0.1773326 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -137.2695925 -0.137270E+03 0.712E-02 1.42 0.0 T 2 -137.2695632 0.293311E-04 0.101E-01 1.42 1.0 T 3 -137.2695991 -0.359431E-04 0.404E-02 1.42 1.0 T 4 -137.2695990 0.669058E-07 0.364E-02 1.42 1.0 T 5 -137.2696026 -0.353926E-05 0.653E-03 1.42 1.7 T 6 -137.2696029 -0.356974E-06 0.290E-03 1.42 3.9 T 7 -137.2696029 -0.589793E-08 0.198E-03 1.42 5.8 T 8 -137.2696030 -0.354356E-07 0.971E-04 1.42 11.7 T 9 -137.2696030 -0.572894E-08 0.755E-04 1.42 15.1 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.043 sec * total energy : -135.5155301 Eh change -0.5148971E-04 Eh gradient norm : 0.0030826 Eh/α predicted -0.4331351E-04 ( -15.88%) displ. norm : 0.3533209 α lambda -0.4747207E-04 maximum displ.: 0.1965015 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -137.2681610 -0.137268E+03 0.704E-02 1.42 0.0 T 2 -137.2681482 0.128007E-04 0.818E-02 1.42 1.0 T 3 -137.2681644 -0.162649E-04 0.441E-02 1.42 1.0 T 4 -137.2681632 0.121121E-05 0.414E-02 1.42 1.0 T 5 -137.2681689 -0.564776E-05 0.737E-03 1.42 1.5 T 6 -137.2681693 -0.449588E-06 0.337E-03 1.42 3.4 T 7 -137.2681694 -0.213773E-07 0.195E-03 1.42 5.9 T 8 -137.2681694 -0.258299E-07 0.132E-03 1.42 8.7 T 9 -137.2681694 -0.105954E-07 0.872E-04 1.42 13.1 T 10 -137.2681694 -0.276162E-08 0.589E-04 1.42 19.3 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.041 sec * total energy : -135.5155612 Eh change -0.3112378E-04 Eh gradient norm : 0.0035610 Eh/α predicted -0.2670037E-04 ( -14.21%) displ. norm : 0.1814110 α lambda -0.4677500E-04 maximum displ.: 0.0843472 α in ANC's #7, #2, #3, ... * RMSD in coord.: 0.6817829 α energy gain -0.7936205E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0041189912247494E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010149 0.010276 0.010395 0.010494 0.010582 0.010700 0.010939 0.010973 0.011312 0.011643 0.011728 Highest eigenvalues 2.155838 2.163304 2.305661 2.315054 2.330539 2.483147 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -137.2705042 -0.137271E+03 0.387E-02 1.42 0.0 T 2 -137.2705010 0.323493E-05 0.449E-02 1.42 1.0 T 3 -137.2705066 -0.567708E-05 0.266E-02 1.42 1.0 T 4 -137.2705070 -0.365568E-06 0.186E-02 1.42 1.0 T 5 -137.2705086 -0.160391E-05 0.491E-03 1.42 2.3 T 6 -137.2705088 -0.179138E-06 0.236E-03 1.42 4.8 T 7 -137.2705088 -0.145878E-07 0.147E-03 1.42 7.7 T 8 -137.2705088 -0.162604E-07 0.933E-04 1.42 12.2 T 9 -137.2705088 -0.708502E-08 0.768E-04 1.42 14.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.041 sec * total energy : -135.5155882 Eh change -0.2692720E-04 Eh gradient norm : 0.0022773 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0219834 α lambda -0.8543740E-05 maximum displ.: 0.0080474 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -137.2708105 -0.137271E+03 0.743E-03 1.42 0.0 T 2 -137.2708100 0.530588E-06 0.117E-02 1.42 1.0 T 3 -137.2708111 -0.111844E-05 0.393E-03 1.42 2.9 T 4 -137.2708109 0.235975E-06 0.294E-03 1.42 3.9 T 5 -137.2708111 -0.238693E-06 0.261E-03 1.42 4.4 T 6 -137.2708112 -0.464121E-07 0.600E-04 1.42 19.0 T 7 -137.2708112 -0.878609E-08 0.385E-04 1.42 29.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.034 sec * total energy : -135.5155987 Eh change -0.1057474E-04 Eh gradient norm : 0.0011089 Eh/α predicted -0.6817603E-05 ( -35.53%) displ. norm : 0.0886189 α lambda -0.1748529E-04 maximum displ.: 0.0345076 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -137.2711264 -0.137271E+03 0.320E-02 1.42 0.0 T 2 -137.2711245 0.193952E-05 0.342E-02 1.42 1.0 T 3 -137.2711305 -0.605205E-05 0.227E-02 1.42 1.0 T 4 -137.2711301 0.422153E-06 0.148E-02 1.42 1.0 T 5 -137.2711326 -0.248061E-05 0.512E-03 1.42 2.2 T 6 -137.2711328 -0.173454E-06 0.183E-03 1.42 6.2 T 7 -137.2711328 -0.187260E-07 0.127E-03 1.42 9.0 T 8 -137.2711328 -0.900562E-08 0.103E-03 1.42 11.1 T 9 -137.2711328 -0.401820E-08 0.446E-04 1.42 25.5 T 10 -137.2711328 -0.134685E-08 0.329E-04 1.42 34.7 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.041 sec * total energy : -135.5156035 Eh change -0.4783121E-05 Eh gradient norm : 0.0025727 Eh/α predicted -0.1039879E-04 ( 117.41%) displ. norm : 0.0542447 α lambda -0.2832553E-04 maximum displ.: 0.0211983 α in ANC's #2, #35, #6, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -137.2712034 -0.137271E+03 0.412E-02 1.43 0.0 T 2 -137.2711712 0.322512E-04 0.952E-02 1.43 1.0 T 3 -137.2712107 -0.395112E-04 0.111E-02 1.43 1.0 T 4 -137.2712104 0.326052E-06 0.145E-02 1.43 1.0 T 5 -137.2712111 -0.678043E-06 0.220E-03 1.43 5.2 T 6 -137.2712111 -0.584299E-07 0.127E-03 1.43 9.0 T 7 -137.2712111 -0.284965E-08 0.650E-04 1.43 17.5 T 8 -137.2712111 -0.138809E-08 0.272E-04 1.43 41.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.044 sec * total energy : -135.5156023 Eh change 0.1178731E-05 Eh gradient norm : 0.0031004 Eh/α predicted -0.1420566E-04 (*******%) displ. norm : 0.0336153 α lambda -0.2675144E-04 maximum displ.: 0.0106781 α in ANC's #6, #35, #2, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -137.2710417 -0.137271E+03 0.208E-02 1.43 0.0 T 2 -137.2710332 0.851135E-05 0.499E-02 1.43 1.0 T 3 -137.2710441 -0.108974E-04 0.558E-03 1.43 2.0 T 4 -137.2710439 0.146298E-06 0.558E-03 1.43 2.0 T 5 -137.2710442 -0.228495E-06 0.272E-03 1.43 4.2 T 6 -137.2710442 -0.451348E-07 0.766E-04 1.43 14.9 T 7 -137.2710442 -0.500953E-08 0.429E-04 1.43 26.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.032 sec * total energy : -135.5156178 Eh change -0.1542771E-04 Eh gradient norm : 0.0009475 Eh/α predicted -0.1339809E-04 ( -13.16%) displ. norm : 0.0261660 α lambda -0.4343204E-05 maximum displ.: 0.0119260 α in ANC's #2, #1, #17, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -137.2709997 -0.137271E+03 0.671E-03 1.43 0.0 T 2 -137.2709995 0.114094E-06 0.764E-03 1.43 1.5 T 3 -137.2709998 -0.259164E-06 0.470E-03 1.43 2.4 T 4 -137.2709997 0.699021E-07 0.301E-03 1.43 3.8 T 5 -137.2709998 -0.118517E-06 0.139E-03 1.43 8.2 T 6 -137.2709999 -0.132561E-07 0.344E-04 1.43 33.2 T 7 -137.2709999 -0.178076E-08 0.230E-04 1.43 49.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -135.5156228 Eh change -0.5028995E-05 Eh gradient norm : 0.0003769 Eh/α predicted -0.2174660E-05 ( -56.76%) displ. norm : 0.0977729 α lambda -0.9147941E-05 maximum displ.: 0.0468652 α in ANC's #2, #1, #17, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -137.2710045 -0.137271E+03 0.207E-02 1.43 0.0 T 2 -137.2710045 0.768286E-07 0.159E-02 1.43 1.0 T 3 -137.2710038 0.626042E-06 0.183E-02 1.43 1.0 T 4 -137.2710048 -0.102393E-05 0.745E-03 1.43 1.5 T 5 -137.2710054 -0.535103E-06 0.211E-03 1.43 5.4 T 6 -137.2710054 -0.416834E-07 0.840E-04 1.43 13.6 T 7 -137.2710054 -0.861240E-08 0.651E-04 1.43 17.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.042 sec * total energy : -135.5156336 Eh change -0.1081641E-04 Eh gradient norm : 0.0009880 Eh/α predicted -0.4593508E-05 ( -57.53%) displ. norm : 0.1694626 α lambda -0.1171692E-04 maximum displ.: 0.0817377 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -137.2710941 -0.137271E+03 0.361E-02 1.43 0.0 T 2 -137.2710927 0.145183E-05 0.338E-02 1.43 1.0 T 3 -137.2710933 -0.590097E-06 0.303E-02 1.43 1.0 T 4 -137.2710952 -0.187341E-05 0.124E-02 1.43 1.0 T 5 -137.2710962 -0.107695E-05 0.298E-03 1.43 3.8 T 6 -137.2710963 -0.100227E-06 0.125E-03 1.43 9.1 T 7 -137.2710964 -0.154965E-07 0.122E-03 1.43 9.3 T 8 -137.2710964 -0.359961E-08 0.609E-04 1.43 18.7 T 9 -137.2710964 -0.252322E-08 0.413E-04 1.43 27.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.043 sec * total energy : -135.5156456 Eh change -0.1202361E-04 Eh gradient norm : 0.0012281 Eh/α predicted -0.5936267E-05 ( -50.63%) displ. norm : 0.1191632 α lambda -0.6796770E-05 maximum displ.: 0.0597968 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -137.2713038 -0.137271E+03 0.246E-02 1.43 0.0 T 2 -137.2713036 0.252583E-06 0.191E-02 1.43 1.0 T 3 -137.2713024 0.113146E-05 0.232E-02 1.43 1.0 T 4 -137.2713040 -0.161306E-05 0.857E-03 1.43 1.3 T 5 -137.2713048 -0.711457E-06 0.252E-03 1.43 4.5 T 6 -137.2713048 -0.672388E-07 0.101E-03 1.43 11.3 T 7 -137.2713048 -0.494524E-08 0.929E-04 1.43 12.3 T 8 -137.2713048 -0.512105E-08 0.511E-04 1.43 22.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.040 sec * total energy : -135.5156528 Eh change -0.7176586E-05 Eh gradient norm : 0.0009077 Eh/α predicted -0.3420327E-05 ( -52.34%) displ. norm : 0.1010586 α lambda -0.6429050E-05 maximum displ.: 0.0516647 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -137.2716261 -0.137272E+03 0.218E-02 1.43 0.0 T 2 -137.2716251 0.101167E-05 0.230E-02 1.43 1.0 T 3 -137.2716260 -0.911105E-06 0.167E-02 1.43 1.0 T 4 -137.2716265 -0.506743E-06 0.675E-03 1.43 1.7 T 5 -137.2716269 -0.313166E-06 0.171E-03 1.43 6.7 T 6 -137.2716269 -0.291261E-07 0.842E-04 1.43 13.5 T 7 -137.2716269 -0.266638E-08 0.850E-04 1.43 13.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.035 sec * total energy : -135.5156600 Eh change -0.7208589E-05 Eh gradient norm : 0.0005298 Eh/α predicted -0.3230854E-05 ( -55.18%) displ. norm : 0.0978852 α lambda -0.6037643E-05 maximum displ.: 0.0507487 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -137.2716782 -0.137272E+03 0.197E-02 1.43 0.0 T 2 -137.2716784 -0.200084E-06 0.120E-02 1.43 1.0 T 3 -137.2716772 0.124618E-05 0.167E-02 1.42 1.0 T 4 -137.2716786 -0.136169E-05 0.365E-03 1.43 3.1 T 5 -137.2716787 -0.940892E-07 0.175E-03 1.43 6.5 T 6 -137.2716787 -0.120462E-07 0.100E-03 1.43 11.4 T 7 -137.2716787 -0.427809E-08 0.823E-04 1.43 13.8 T 8 -137.2716787 -0.278916E-08 0.434E-04 1.43 26.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.044 sec * total energy : -135.5156665 Eh change -0.6451701E-05 Eh gradient norm : 0.0008343 Eh/α predicted -0.3035286E-05 ( -52.95%) displ. norm : 0.0847857 α lambda -0.4831361E-05 maximum displ.: 0.0440450 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -137.2714483 -0.137271E+03 0.163E-02 1.42 0.0 T 2 -137.2714481 0.219759E-06 0.127E-02 1.42 1.0 T 3 -137.2714478 0.232909E-06 0.141E-02 1.42 1.0 T 4 -137.2714484 -0.576366E-06 0.558E-03 1.42 2.0 T 5 -137.2714487 -0.326993E-06 0.164E-03 1.42 6.9 T 6 -137.2714488 -0.190254E-07 0.872E-04 1.42 13.1 T 7 -137.2714488 -0.408613E-08 0.515E-04 1.42 22.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.044 sec * total energy : -135.5156715 Eh change -0.5001493E-05 Eh gradient norm : 0.0006862 Eh/α predicted -0.2424658E-05 ( -51.52%) displ. norm : 0.0778945 α lambda -0.4482871E-05 maximum displ.: 0.0408520 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -137.2714409 -0.137271E+03 0.149E-02 1.42 0.0 T 2 -137.2714403 0.633925E-06 0.169E-02 1.42 1.0 T 3 -137.2714410 -0.703819E-06 0.101E-02 1.42 1.1 T 4 -137.2714410 0.165792E-08 0.858E-03 1.42 1.3 T 5 -137.2714413 -0.290688E-06 0.130E-03 1.42 8.8 T 6 -137.2714413 -0.998762E-08 0.748E-04 1.42 15.2 T 7 -137.2714413 -0.895795E-09 0.474E-04 1.42 24.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -135.5156770 Eh change -0.5508538E-05 Eh gradient norm : 0.0005391 Eh/α predicted -0.2251138E-05 ( -59.13%) displ. norm : 0.1264868 α lambda -0.7552014E-05 maximum displ.: 0.0659844 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -137.2713158 -0.137271E+03 0.234E-02 1.42 0.0 T 2 -137.2713143 0.151820E-05 0.294E-02 1.42 1.0 T 3 -137.2713163 -0.201950E-05 0.123E-02 1.42 1.0 T 4 -137.2713158 0.511828E-06 0.136E-02 1.42 1.0 T 5 -137.2713166 -0.769283E-06 0.221E-03 1.42 5.2 T 6 -137.2713166 -0.288254E-07 0.110E-03 1.42 10.4 T 7 -137.2713166 -0.125237E-08 0.707E-04 1.42 16.1 T 8 -137.2713166 -0.414471E-08 0.483E-04 1.42 23.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.036 sec * total energy : -135.5156865 Eh change -0.9473359E-05 Eh gradient norm : 0.0006643 Eh/α predicted -0.3806406E-05 ( -59.82%) displ. norm : 0.2389968 α lambda -0.1346377E-04 maximum displ.: 0.1252789 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -137.2709781 -0.137271E+03 0.446E-02 1.42 0.0 T 2 -137.2709709 0.719586E-05 0.612E-02 1.42 1.0 T 3 -137.2709804 -0.944963E-05 0.215E-02 1.42 1.0 T 4 -137.2709780 0.239996E-05 0.275E-02 1.42 1.0 T 5 -137.2709811 -0.309782E-05 0.423E-03 1.42 2.7 T 6 -137.2709812 -0.117884E-06 0.189E-03 1.42 6.0 T 7 -137.2709812 -0.434582E-08 0.118E-03 1.42 9.7 T 8 -137.2709812 -0.113884E-07 0.849E-04 1.42 13.4 T 9 -137.2709812 -0.329447E-08 0.487E-04 1.42 23.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.033 sec * total energy : -135.5157016 Eh change -0.1513068E-04 Eh gradient norm : 0.0012827 Eh/α predicted -0.6905234E-05 ( -54.36%) displ. norm : 0.2948410 α lambda -0.1363432E-04 maximum displ.: 0.1588106 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -137.2708132 -0.137271E+03 0.562E-02 1.42 0.0 T 2 -137.2708042 0.907141E-05 0.793E-02 1.43 1.0 T 3 -137.2708169 -0.127445E-04 0.245E-02 1.42 1.0 T 4 -137.2708165 0.384433E-06 0.148E-02 1.42 1.0 T 5 -137.2708174 -0.860227E-06 0.371E-03 1.42 3.1 T 6 -137.2708174 -0.659299E-07 0.293E-03 1.42 3.9 T 7 -137.2708175 -0.159200E-07 0.164E-03 1.42 7.0 T 8 -137.2708175 -0.227927E-07 0.806E-04 1.42 14.1 T 9 -137.2708175 -0.298525E-08 0.648E-04 1.42 17.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.040 sec * total energy : -135.5157162 Eh change -0.1464502E-04 Eh gradient norm : 0.0013588 Eh/α predicted -0.7082808E-05 ( -51.64%) displ. norm : 0.2604209 α lambda -0.1086630E-04 maximum displ.: 0.1454373 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -137.2708969 -0.137271E+03 0.502E-02 1.42 0.0 T 2 -137.2708892 0.765842E-05 0.727E-02 1.43 1.0 T 3 -137.2708999 -0.107184E-04 0.225E-02 1.43 1.0 T 4 -137.2708980 0.191952E-05 0.241E-02 1.43 1.0 T 5 -137.2709004 -0.237282E-05 0.391E-03 1.43 2.9 T 6 -137.2709005 -0.113690E-06 0.244E-03 1.43 4.7 T 7 -137.2709005 -0.784826E-08 0.133E-03 1.43 8.6 T 8 -137.2709005 -0.159870E-07 0.721E-04 1.43 15.8 T 9 -137.2709005 -0.298061E-08 0.624E-04 1.43 18.3 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.039 sec * total energy : -135.5157288 Eh change -0.1259261E-04 Eh gradient norm : 0.0011184 Eh/α predicted -0.5597963E-05 ( -55.55%) displ. norm : 0.2825951 α lambda -0.1147701E-04 maximum displ.: 0.1606287 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -137.2712230 -0.137271E+03 0.557E-02 1.43 0.0 T 2 -137.2712119 0.110190E-04 0.832E-02 1.42 1.0 T 3 -137.2712268 -0.148162E-04 0.259E-02 1.43 1.0 T 4 -137.2712230 0.372669E-05 0.326E-02 1.43 1.0 T 5 -137.2712276 -0.455203E-05 0.394E-03 1.43 2.9 T 6 -137.2712277 -0.130711E-06 0.259E-03 1.43 4.4 T 7 -137.2712277 -0.800100E-08 0.146E-03 1.43 7.8 T 8 -137.2712277 -0.182772E-07 0.739E-04 1.43 15.4 T 9 -137.2712277 -0.184673E-08 0.581E-04 1.43 19.6 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.042 sec * total energy : -135.5157410 Eh change -0.1217177E-04 Eh gradient norm : 0.0005845 Eh/α predicted -0.5942787E-05 ( -51.18%) displ. norm : 0.2362655 α lambda -0.7460991E-05 maximum displ.: 0.1347093 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -137.2713963 -0.137271E+03 0.478E-02 1.42 0.0 T 2 -137.2713855 0.108114E-04 0.748E-02 1.42 1.0 T 3 -137.2713992 -0.136778E-04 0.229E-02 1.42 1.0 T 4 -137.2713964 0.276416E-05 0.293E-02 1.42 1.0 T 5 -137.2714000 -0.359606E-05 0.339E-03 1.42 3.4 T 6 -137.2714001 -0.994395E-07 0.227E-03 1.42 5.0 T 7 -137.2714001 -0.610297E-08 0.145E-03 1.42 7.9 T 8 -137.2714001 -0.153175E-07 0.769E-04 1.42 14.8 T 9 -137.2714001 -0.313867E-08 0.576E-04 1.42 19.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.039 sec * total energy : -135.5157484 Eh change -0.7384196E-05 Eh gradient norm : 0.0006909 Eh/α predicted -0.3826613E-05 ( -48.18%) displ. norm : 0.1358302 α lambda -0.4123174E-05 maximum displ.: 0.0772483 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -137.2717089 -0.137272E+03 0.243E-02 1.42 0.0 T 2 -137.2717074 0.154344E-05 0.320E-02 1.42 1.0 T 3 -137.2717095 -0.215098E-05 0.129E-02 1.42 1.0 T 4 -137.2717089 0.590934E-06 0.126E-02 1.42 1.0 T 5 -137.2717097 -0.792614E-06 0.200E-03 1.42 5.7 T 6 -137.2717098 -0.334485E-07 0.124E-03 1.42 9.2 T 7 -137.2717098 -0.402724E-08 0.789E-04 1.42 14.4 T 8 -137.2717098 -0.365753E-08 0.509E-04 1.42 22.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.042 sec * total energy : -135.5157532 Eh change -0.4791399E-05 Eh gradient norm : 0.0006469 Eh/α predicted -0.2081011E-05 ( -56.57%) displ. norm : 0.1324567 α lambda -0.4624122E-05 maximum displ.: 0.0734870 α in ANC's #2, #1, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 86 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0272305 Eh -17.0874 kcal/mol total RMSD : 1.3647446 a0 0.7222 Å total power (kW/mol): -0.8313202 (step) -3.6326 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.681 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.439 sec ( 2.233%) ANC generation ... 0 min, 0.051 sec ( 0.257%) coordinate transformation ... 0 min, 0.007 sec ( 0.037%) single point calculation ... 0 min, 19.084 sec ( 96.967%) optimization log ... 0 min, 0.036 sec ( 0.181%) hessian update ... 0 min, 0.007 sec ( 0.033%) rational function ... 0 min, 0.032 sec ( 0.161%) ================ final structure: ================ 77 xtb: 6.5.1 (b24c23e) N -1.85077359237330 1.25328607979465 4.70762632730623 Mo -3.38289813736313 2.57058068265416 4.41318082923364 N -4.88822001234556 2.12459726544554 5.67270683127813 C -4.65588567237046 2.06162627519584 7.10480830541639 C -3.14589817104481 2.00677921566049 7.35326954853359 N -2.46433776861979 2.94311305665549 6.44176083039794 C -1.01013160563818 2.68813280014773 6.41491819346133 C -0.69775360955525 1.44848707617521 5.55002188460405 C -2.70815699915173 4.32884573654361 6.89094001364100 C -2.80215110817356 5.24163757168367 5.67040875347818 N -3.59642696343479 4.55680633677764 4.66515022245031 H 0.20482044109312 1.62165163516946 4.95219374843713 H -0.52526850109227 0.56052544999906 6.16915519783085 H -0.53431852320500 3.56883830299354 5.97998464866317 H -0.62581997056373 2.55365952316046 7.43258829707127 H -3.26786168359090 6.19569646697981 5.93766184167706 H -1.80961721702021 5.43813986109742 5.24681764658542 H -3.66591860724219 4.37512201008628 7.41238108919197 H -1.92610397989350 4.66558400843641 7.57936512787414 H -5.13772575589855 1.16457912070988 7.51367599106526 H -5.13367994920683 2.92345866757816 7.58948921773326 H -2.78260504711698 0.99486853227471 7.14786144931481 H -2.92357381757797 2.24664888740614 8.40074036115149 C -2.37764465308559 0.08790507352277 4.43115304424707 N -3.59526906780833 0.26486232612474 3.97393161574160 C -4.55166941726123 -0.67746708495196 3.74560935146559 O -5.52996658665809 -0.44945890735726 3.05447678444355 C -4.39102685711267 -1.99063825093175 4.45174403271053 C -4.69904218110909 -3.17580760311403 3.79003980691945 C -4.57761912923585 -4.38931931581327 4.44476619212515 C -4.16187068293381 -4.43774097711264 5.76599628013556 C -3.88029655451708 -3.25097371665582 6.42048856718424 Br -3.31365353951474 -3.27929436721760 8.24382861703825 C -3.98944434314680 -2.02904546085061 5.78259398297781 C -4.76572748216230 5.07695889683074 4.33786567035429 N -5.34813257244972 6.04369564871359 4.98771262220398 C -6.45285097491600 6.62598641581750 4.44143552341916 O -6.61674494349778 6.77740710999606 3.23430866991937 C -7.41187476331599 7.15855760241166 5.44581455340822 C -8.49167440404468 7.93310341054441 5.03172144706984 C -9.40035078654124 8.41673456345600 5.95612654316872 C -9.24848565016811 8.12658171284563 7.30257223431421 C -8.17580014044716 7.34652683753934 7.69907160265899 Br -7.94914991496926 6.93913990679678 9.53607968176939 C -7.25526960509934 6.85977336869408 6.79457735532244 C -6.04770586637634 2.56700796817496 5.25504880125297 N -6.96486350000172 3.08491874834784 6.04237162989273 C -8.00427092487774 3.70844133661481 5.42211533410707 O -8.07385023431487 3.93715726007026 4.21162542466364 C -9.06779676011752 4.16936598256268 6.35639888101117 C -9.04920706860083 3.85676452561577 7.71224066512926 C -10.05304369683228 4.31815181613679 8.54554982667393 C -11.08087490141746 5.09808013979035 8.04087729728313 C -11.08955924083646 5.39954365010208 6.68858786632752 Br -12.49164732599771 6.47894681866698 5.98432500050481 C -10.10328242756935 4.94302002616720 5.84008763365484 H -1.85666983651193 -0.87061942699543 4.53932224095698 H -5.02934244443007 -3.12889634744741 2.76366004882737 H -4.81033923578042 -5.30661815062854 3.92687178608537 H -4.06699054021142 -5.38191435915918 6.27922908131657 H -3.79397114379722 -1.11258016760006 6.31950201854388 H -5.27846838503901 4.63474016652377 3.47804418379684 H -8.59847349430681 8.14278838285232 3.97736109618097 H -10.23666362434957 9.01712537785227 5.63240593726943 H -9.95395228157652 8.50003668099952 8.02926446398457 H -6.42159029810643 6.25221717467039 7.10857007553613 H -6.24595258527539 2.46608802821551 4.18615076768709 H -8.23892734016168 3.25647373993310 8.09338636536412 H -10.03357324358209 4.08346445291006 9.59845406492466 H -11.86166876469511 5.47075298560181 8.68561654720410 H -10.10239567537806 5.17528052082053 4.78440556533567 N -1.59906156528636 3.42348377115401 2.93430822227955 H -1.99432277512540 4.22824689642689 2.44742601475904 H -1.36863649241215 2.73537920509894 2.21566052120748 H -0.71365974388936 3.73156233839912 3.33775043710583 N -4.26064673653233 2.53092816520906 2.79171322727892 N -4.77830634515910 2.62310454116909 1.79604643887588 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0419 N1-C8=1.4412 N1-C24=1.3085 Mo2-N1=2.0419 Mo2-N3=2.0128 Mo2-N6=2.2578 Mo2-N11=2.0135 Mo2-C24=2.6785 Mo2-N25=2.3568 Mo2-C35=2.8635 Mo2-C46=2.7946 Mo2-N72=2.4691 Mo2-N76=1.8442 N3-Mo2=2.0128 N3-C4=1.4522 N3-C46=1.3094 C4-N3=1.4522 C4-C5=1.5313 C4-H20=1.0973 C4-H21=1.0982 C5-C4=1.5313 C5-N6=1.4738 C5-H22=1.0946 C5-H23=1.0973 N6-Mo2=2.2578 N6-C5=1.4738 N6-C7=1.4766 N6-C9=1.4770 C7-N6=1.4766 C7-C8=1.5435 C7-H14=1.0914 C7-H15=1.0961 C8-N1=1.4412 C8-C7=1.5435 C8-H12=1.0964 C8-H13=1.0962 C9-N6=1.4770 C9-C10=1.5270 C9-H18=1.0915 C9-H19=1.0950 C10-C9=1.5270 C10-N11=1.4527 C10-H16=1.0948 C10-H17=1.0969 N11-Mo2=2.0135 N11-C10=1.4527 N11-C35=1.3210 H12-C8=1.0964 H13-C8=1.0962 H14-C7=1.0914 H15-C7=1.0961 H16-C10=1.0948 H17-C10=1.0969 H18-C9=1.0915 H19-C9=1.0950 H20-C4=1.0973 H21-C4=1.0982 H22-C5=1.0946 H23-C5=1.0973 C24-N1=1.3085 C24-Mo2=2.6785 C24-N25=1.3126 C24-H57=1.0963 N25-Mo2=2.3568 N25-C24=1.3126 N25-C26=1.3619 C26-N25=1.3619 C26-O27=1.2193 C26-C28=1.4996 O27-C26=1.2193 C28-C26=1.4996 C28-C29=1.3919 C28-C34=1.3906 C29-C28=1.3919 C29-C30=1.3842 C29-H58=1.0792 C30-C29=1.3842 C30-C31=1.3859 C30-H59=1.0788 C31-C30=1.3859 C31-C32=1.3842 C31-H60=1.0788 C32-C31=1.3842 C32-Br33=1.9096 C32-C34=1.3827 Br33-C32=1.9096 C34-C28=1.3906 C34-C32=1.3827 C34-H61=1.0800 C35-Mo2=2.8635 C35-N11=1.3210 C35-N36=1.3023 C35-H62=1.0944 N36-C35=1.3023 N36-C37=1.3630 C37-N36=1.3630 C37-O38=1.2276 C37-C39=1.4873 O38-C37=1.2276 C39-C37=1.4873 C39-C40=1.3919 C39-C45=1.3903 C40-C39=1.3919 C40-C41=1.3835 C40-H63=1.0803 C41-C40=1.3835 C41-C42=1.3857 C41-H64=1.0792 C42-C41=1.3857 C42-C43=1.3843 C42-H65=1.0795 C43-C42=1.3843 C43-Br44=1.8952 C43-C45=1.3793 Br44-C43=1.8952 C45-C39=1.3903 C45-C43=1.3793 C45-H66=1.0783 C46-Mo2=2.7946 C46-N3=1.3094 C46-N47=1.3150 C46-H67=1.0918 N47-C46=1.3150 N47-C48=1.3616 C48-N47=1.3616 C48-O49=1.2339 C48-C50=1.4888 O49-C48=1.2339 C50-C48=1.4888 C50-C51=1.3915 C50-C56=1.3919 C51-C50=1.3915 C51-C52=1.3838 C51-H68=1.0780 C52-C51=1.3838 C52-C53=1.3854 C52-H69=1.0789 C53-C52=1.3854 C53-C54=1.3855 C53-H70=1.0790 C54-C53=1.3855 C54-Br55=1.9045 C54-C56=1.3788 Br55-C54=1.9045 C56-C50=1.3919 C56-C54=1.3788 C56-H71=1.0809 H57-C24=1.0963 H58-C29=1.0792 H59-C30=1.0788 H60-C31=1.0788 H61-C34=1.0800 H62-C35=1.0944 H63-C40=1.0803 H64-C41=1.0792 H65-C42=1.0795 H66-C45=1.0783 H67-C46=1.0918 H68-C51=1.0780 H69-C52=1.0789 H70-C53=1.0790 H71-C56=1.0809 N72-Mo2=2.4691 N72-H73=1.0203 N72-H74=1.0213 N72-H75=1.0206 H73-N72=1.0203 H74-N72=1.0213 H75-N72=1.0206 N76-Mo2=1.8442 N76-N77=1.1260 N77-N76=1.1260 C H Rav=1.0881 sigma=0.0081 Rmin=1.0780 Rmax=1.0982 27 C C Rav=1.4179 sigma=0.0561 Rmin=1.3788 Rmax=1.5435 24 N H Rav=1.0207 sigma=0.0004 Rmin=1.0203 Rmax=1.0213 3 N C Rav=1.3819 sigma=0.0688 Rmin=1.3023 Rmax=1.4770 15 N N Rav=1.1260 sigma=0.0000 Rmin=1.1260 Rmax=1.1260 1 O C Rav=1.2269 sigma=0.0060 Rmin=1.2193 Rmax=1.2339 3 Br C Rav=1.9031 sigma=0.0059 Rmin=1.8952 Rmax=1.9096 3 Mo C Rav=2.7789 sigma=0.0763 Rmin=2.6785 Rmax=2.8635 3 Mo N Rav=2.1423 sigma=0.2065 Rmin=1.8442 Rmax=2.4691 7 selected bond angles (degree) -------------------- C8-N1-Mo2=126.67 C24-N1-Mo2=104.00 C24-N1-C8=124.49 N3-Mo2-N1=109.15 N6-Mo2-N1= 70.83 N6-Mo2-N3= 77.21 N11-Mo2-N1=134.26 N11-Mo2-N3= 93.49 N11-Mo2-N6= 76.58 C24-Mo2-N1= 28.29 C24-Mo2-N3= 94.08 C24-Mo2-N6= 89.67 C24-Mo2-N11=162.42 N25-Mo2-N1= 57.54 N25-Mo2-N3= 80.36 N25-Mo2-N6=111.44 N25-Mo2-N11=168.20 N25-Mo2-C24= 29.34 C35-Mo2-N1=158.56 C35-Mo2-N3= 81.33 C35-Mo2-N6= 94.34 C35-Mo2-N11= 24.31 C35-Mo2-C24=173.07 C35-Mo2-N25=143.89 C46-Mo2-N1=132.16 C46-Mo2-N3= 25.59 C46-Mo2-N6= 96.75 C46-Mo2-N11= 82.09 C46-Mo2-C24=110.77 C46-Mo2-N25= 88.22 C46-Mo2-C35= 63.16 N72-Mo2-N1= 76.53 N72-Mo2-N3=172.59 N72-Mo2-N6=100.79 N72-Mo2-N11= 79.10 N72-Mo2-C24= 93.04 N72-Mo2-N25=106.94 N72-Mo2-C35= 91.76 N72-Mo2-C46=150.43 N76-Mo2-N1=118.04 N76-Mo2-N3=100.92 N76-Mo2-N6=170.80 N76-Mo2-N11= 94.63 N76-Mo2-C24= 99.47 N76-Mo2-N25= 76.83 N76-Mo2-C35= 76.46 N76-Mo2-C46= 79.11 N76-Mo2-N72= 79.90 C4-N3-Mo2=120.47 C46-N3-Mo2=112.82 C46-N3-C4=118.09 C5-C4-N3=108.62 H20-C4-N3=109.43 H20-C4-C5=110.08 H21-C4-N3=109.37 H21-C4-C5=112.68 H21-C4-H20=106.62 N6-C5-C4=109.45 H22-C5-C4=109.27 H22-C5-N6=108.53 H23-C5-C4=110.29 H23-C5-N6=110.96 H23-C5-H22=108.30 C5-N6-Mo2=105.23 C7-N6-Mo2=110.84 C7-N6-C5=110.91 C9-N6-Mo2=111.15 C9-N6-C5=109.37 C9-N6-C7=109.28 C8-C7-N6=110.38 H14-C7-N6=107.29 H14-C7-C8=109.67 H15-C7-N6=110.46 H15-C7-C8=110.53 H15-C7-H14=108.43 C7-C8-N1=105.93 H12-C8-N1=111.18 H12-C8-C7=110.20 H13-C8-N1=110.26 H13-C8-C7=111.47 H13-C8-H12=107.84 C10-C9-N6=109.14 H18-C9-N6=109.26 H18-C9-C10=107.61 H19-C9-N6=111.21 H19-C9-C10=111.26 H19-C9-H18=108.26 N11-C10-C9=107.76 H16-C10-C9=110.61 H16-C10-N11=110.31 H17-C10-C9=111.10 H17-C10-N11=108.18 H17-C10-H16=108.85 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=264.95 N3-Mo2-N1-C24= 60.91 N6-Mo2-N1-C8=333.31 N6-Mo2-N1-C24=129.27 N11-Mo2-N1-C8= 20.32 N11-Mo2-N1-C24=176.28 C24-Mo2-N1-C8=204.04 N25-Mo2-N1-C8=200.48 N25-Mo2-N1-C24=356.44 C35-Mo2-N1-C8= 21.54 C35-Mo2-N1-C24=177.50 C46-Mo2-N1-C8=251.76 C46-Mo2-N1-C24= 47.72 N72-Mo2-N1-C8= 79.99 N72-Mo2-N1-C24=235.95 N76-Mo2-N1-C8=150.61 N76-Mo2-N1-C24=306.57 C4-N3-Mo2-N1= 55.90 C4-N3-Mo2-N6=351.70 C4-N3-Mo2-N11=276.31 C4-N3-Mo2-C24= 80.43 C4-N3-Mo2-N25=106.46 C4-N3-Mo2-C35=255.20 C4-N3-Mo2-C46=212.84 C4-N3-Mo2-N72=276.60 C4-N3-Mo2-N76=180.91 C46-N3-Mo2-N1=203.06 C46-N3-Mo2-N6=138.86 C46-N3-Mo2-N11= 63.47 C46-N3-Mo2-C24=227.59 C46-N3-Mo2-N25=253.62 C46-N3-Mo2-C35= 42.36 C46-N3-Mo2-N72= 63.76 C46-N3-Mo2-N76=328.07 C5-C4-N3-Mo2=345.27 C5-C4-N3-C46=199.78 H20-C4-N3-Mo2=225.07 H20-C4-N3-C46= 79.58 H21-C4-N3-Mo2=108.61 H21-C4-N3-C46=323.13 N6-C5-C4-N3= 41.45 N6-C5-C4-H20=161.24 N6-C5-C4-H21=280.11 H22-C5-C4-N3=282.74 H22-C5-C4-H20= 42.53 H22-C5-C4-H21=161.40 H23-C5-C4-N3=163.80 H23-C5-C4-H20=283.60 H23-C5-C4-H21= 42.46 C5-N6-Mo2-N1=274.14 C5-N6-Mo2-N3= 29.93 C5-N6-Mo2-N11=126.73 C5-N6-Mo2-C24=295.67 C5-N6-Mo2-N25=315.81 C5-N6-Mo2-C35=110.01 C5-N6-Mo2-C46= 46.55 C5-N6-Mo2-N72=202.64 C5-N6-Mo2-N76=109.17 C7-N6-Mo2-N1= 34.11 C7-N6-Mo2-N3=149.89 C7-N6-Mo2-N11=246.70 C7-N6-Mo2-C24= 55.64 C7-N6-Mo2-N25= 75.78 C7-N6-Mo2-C35=229.97 C7-N6-Mo2-C46=166.52 C7-N6-Mo2-N72=322.61 C7-N6-Mo2-N76=229.14 C9-N6-Mo2-N1=155.85 C9-N6-Mo2-N3=271.64 C9-N6-Mo2-N11= 8.44 C9-N6-Mo2-C24=177.38 C9-N6-Mo2-N25=197.52 C9-N6-Mo2-C35=351.72 C9-N6-Mo2-C46=288.26 C9-N6-Mo2-N72= 84.35 C9-N6-Mo2-N76=350.89 Mo2-N6-C5-C4=313.69 Mo2-N6-C5-H22= 72.86 Mo2-N6-C5-H23=191.74 C7-N6-C5-C4=193.77 C7-N6-C5-H22=312.94 C7-N6-C5-H23= 71.82 C9-N6-C5-C4= 73.18 C9-N6-C5-H22=192.35 C9-N6-C5-H23=311.23 C8-C7-N6-Mo2=320.66 C8-C7-N6-C5= 77.17 C8-C7-N6-C9=197.82 H14-C7-N6-Mo2= 80.11 H14-C7-N6-C5=196.62 H14-C7-N6-C9=317.27 H15-C7-N6-Mo2=198.11 H15-C7-N6-C5=314.63 H15-C7-N6-C9= 75.28 C7-C8-N1-Mo2= 12.49 C7-C8-N1-C24=221.15 H12-C8-N1-Mo2=252.78 H12-C8-N1-C24=101.43 H13-C8-N1-Mo2=133.22 H13-C8-N1-C24=341.88 N1-C8-C7-N6= 19.57 N1-C8-C7-H14=261.57 N1-C8-C7-H15=142.07 H12-C8-C7-N6=139.92 H12-C8-C7-H14= 21.92 H12-C8-C7-H15=262.42 H13-C8-C7-N6=259.62 H13-C8-C7-H14=141.62 H13-C8-C7-H15= 22.13 C10-C9-N6-Mo2=329.99 C10-C9-N6-C5=214.23 C10-C9-N6-C7= 92.64 H18-C9-N6-Mo2= 87.41 H18-C9-N6-C5=331.65 H18-C9-N6-C7=210.06 H19-C9-N6-Mo2=206.86 H19-C9-N6-C5= 91.10 H19-C9-N6-C7=329.51 N11-C10-C9-N6= 42.58 N11-C10-C9-H18=284.12 N11-C10-C9-H19=165.68 H16-C10-C9-N6=163.24 H16-C10-C9-H18= 44.77 H16-C10-C9-H19=286.33 H17-C10-C9-N6=284.24 H17-C10-C9-H18=165.78 H17-C10-C9-H19= 47.34 CMA Distance (Angstroems) --------------------------- R(CMA): 4.0532 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 238 : : # shells 128 : : # electrons 245 : : 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 -137.2717098 -0.137272E+03 0.342E-04 1.42 0.0 T 2 -137.2717098 -0.254289E-09 0.316E-04 1.42 36.1 T 3 -137.2717098 -0.352202E-09 0.276E-04 1.42 41.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8562529 -23.2998 ... ... ... ... 117 2.0000 -0.4135882 -11.2543 118 2.0000 -0.4120822 -11.2133 119 2.0000 -0.4070753 -11.0771 120 2.0000 -0.4029375 -10.9645 121 2.0000 -0.3977260 -10.8227 122 1.9605 -0.3607201 -9.8157 123 1.0395 -0.3546553 -9.6507 (HOMO) 124 -0.3023388 -8.2271 (LUMO) 125 -0.2989104 -8.1338 126 -0.2942984 -8.0083 127 -0.2865450 -7.7973 128 -0.2695509 -7.3349 ... ... ... 238 1.4693063 39.9819 ------------------------------------------------------------- HL-Gap 0.0523164 Eh 1.4236 eV Fermi-level -0.3430984 Eh -9.3362 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.002 sec ( 1.930%) Dispersion ... 0 min, 0.001 sec ( 1.363%) classical contributions ... 0 min, 0.000 sec ( 0.192%) integral evaluation ... 0 min, 0.012 sec ( 11.271%) iterations ... 0 min, 0.055 sec ( 50.021%) molecular gradient ... 0 min, 0.037 sec ( 33.910%) printout ... 0 min, 0.001 sec ( 1.256%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.515753180084 Eh :: :: total w/o Gsasa/hb -135.472645791679 Eh :: :: gradient norm 0.000650145078 Eh/a0 :: :: HOMO-LUMO gap 1.423602791333 eV :: ::.................................................:: :: SCC energy -137.271709781600 Eh :: :: -> isotropic ES 0.278865012472 Eh :: :: -> anisotropic ES -0.018213375927 Eh :: :: -> anisotropic XC 0.062450576635 Eh :: :: -> dispersion -0.130818774126 Eh :: :: -> Gsolv -0.108433288242 Eh :: :: -> Gelec -0.065325899836 Eh :: :: -> Gsasa -0.047631268277 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.750942928063 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00065 estimated CPU time 33.90 min estimated wall time 2.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -6.86 -1.91 10.16 16.70 18.15 21.77 eigval : 26.51 36.85 41.96 45.47 47.99 52.88 eigval : 57.15 65.54 72.33 86.08 93.06 97.57 eigval : 102.58 110.18 114.42 116.67 120.46 131.77 eigval : 134.58 141.01 153.03 156.15 162.70 165.67 eigval : 170.51 181.32 183.64 193.36 200.77 208.86 eigval : 230.07 233.55 234.51 255.97 261.49 266.96 eigval : 271.36 273.63 278.64 279.49 287.95 289.65 eigval : 298.77 303.88 319.50 342.64 350.65 353.66 eigval : 365.70 370.99 377.03 389.48 391.11 397.18 eigval : 404.27 425.38 436.01 452.65 456.65 458.82 eigval : 462.34 471.10 480.83 483.66 489.48 492.68 eigval : 499.07 533.88 555.51 586.87 592.26 616.16 eigval : 617.71 618.76 632.47 633.84 635.30 639.10 eigval : 646.34 659.39 678.57 701.70 708.98 709.85 eigval : 724.44 727.06 791.45 793.52 797.09 799.75 eigval : 810.06 838.70 849.26 857.81 860.67 871.41 eigval : 878.81 885.22 890.38 894.96 903.88 904.50 eigval : 905.27 913.56 924.98 926.39 934.04 935.49 eigval : 960.18 972.61 982.04 985.36 987.76 1020.94 eigval : 1033.10 1053.54 1061.51 1070.57 1080.19 1094.94 eigval : 1096.74 1096.98 1100.61 1112.36 1113.97 1115.76 eigval : 1121.49 1129.58 1144.03 1148.36 1154.07 1164.28 eigval : 1171.19 1174.33 1175.87 1182.41 1189.29 1197.74 eigval : 1218.05 1220.22 1225.47 1228.56 1235.84 1239.37 eigval : 1243.46 1249.72 1250.59 1255.63 1293.89 1296.69 eigval : 1298.17 1299.72 1308.33 1314.25 1323.45 1325.71 eigval : 1331.42 1334.92 1339.88 1372.32 1398.50 1402.60 eigval : 1410.00 1412.96 1438.15 1439.60 1441.39 1442.73 eigval : 1452.24 1456.69 1464.58 1466.82 1469.96 1485.18 eigval : 1525.24 1535.58 1538.27 1547.68 1558.94 1562.01 eigval : 1563.27 1566.73 1577.30 1581.96 1584.02 1618.94 eigval : 1640.33 1653.93 2145.27 2873.85 2892.98 2906.77 eigval : 2909.33 2913.48 2918.23 2925.90 2929.29 2934.44 eigval : 2936.64 2941.96 2954.00 2956.47 2987.85 2992.63 eigval : 3084.13 3084.79 3088.50 3094.82 3095.27 3097.09 eigval : 3101.17 3104.20 3106.40 3108.54 3108.62 3116.42 eigval : 3352.60 3359.98 3366.35 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8562526 -23.2998 ... ... ... ... 111 2.0000 -0.4252667 -11.5721 112 2.0000 -0.4246332 -11.5549 113 2.0000 -0.4211465 -11.4600 114 2.0000 -0.4193017 -11.4098 115 2.0000 -0.4163608 -11.3298 116 2.0000 -0.4150493 -11.2941 117 2.0000 -0.4135881 -11.2543 118 2.0000 -0.4120819 -11.2133 119 2.0000 -0.4070751 -11.0771 120 2.0000 -0.4029377 -10.9645 121 2.0000 -0.3977257 -10.8227 122 1.9605 -0.3607204 -9.8157 123 1.0395 -0.3546556 -9.6507 (HOMO) 124 -0.3023389 -8.2271 (LUMO) 125 -0.2989102 -8.1338 126 -0.2942985 -8.0083 127 -0.2865451 -7.7973 128 -0.2695508 -7.3348 129 -0.2673721 -7.2756 130 -0.2603777 -7.0852 131 -0.2582116 -7.0263 132 -0.2500852 -6.8052 133 -0.2456158 -6.6835 134 -0.2427746 -6.6062 ... ... ... 238 1.4693051 39.9818 ------------------------------------------------------------- HL-Gap 0.0523168 Eh 1.4236 eV Fermi-level -0.3430987 Eh -9.3362 eV # Z covCN q C6AA α(0) 1 7 N 2.760 -0.180 24.886 7.409 2 42 Mo 6.749 0.354 373.471 39.748 3 7 N 2.680 -0.184 24.984 7.424 4 6 C 3.822 0.005 20.483 6.441 5 6 C 3.833 -0.016 20.834 6.494 6 7 N 3.512 -0.119 23.574 7.211 7 6 C 3.793 -0.031 21.129 6.546 8 6 C 3.768 -0.013 20.837 6.506 9 6 C 3.795 -0.020 20.941 6.516 10 6 C 3.826 -0.007 20.684 6.472 11 7 N 2.681 -0.208 25.521 7.503 12 1 H 0.924 0.096 1.825 2.113 13 1 H 0.924 0.089 1.886 2.148 14 1 H 0.924 0.093 1.847 2.125 15 1 H 0.924 0.099 1.792 2.094 16 1 H 0.924 0.079 1.994 2.208 17 1 H 0.924 0.072 2.064 2.246 18 1 H 0.924 0.079 1.994 2.209 19 1 H 0.924 0.093 1.849 2.126 20 1 H 0.924 0.070 2.082 2.256 21 1 H 0.923 0.069 2.101 2.267 22 1 H 0.924 0.080 1.982 2.202 23 1 H 0.924 0.091 1.872 2.140 24 6 C 3.196 0.126 24.766 8.113 25 7 N 2.631 -0.229 26.010 7.574 26 6 C 2.765 0.291 22.066 7.693 27 8 O 0.859 -0.437 22.431 6.350 28 6 C 2.975 -0.019 28.488 8.755 29 6 C 2.921 -0.020 28.503 8.755 30 6 C 2.922 -0.021 28.528 8.759 31 6 C 2.984 -0.028 28.696 8.787 32 6 C 2.916 0.087 26.063 8.372 33 35 Br 1.066 -0.166 189.652 22.205 34 6 C 2.999 -0.037 28.901 8.819 35 6 C 3.011 0.183 24.067 8.047 36 7 N 1.837 -0.360 30.232 8.148 37 6 C 2.811 0.300 21.911 7.669 38 8 O 0.858 -0.499 23.755 6.535 39 6 C 2.981 -0.018 28.463 8.751 40 6 C 2.922 -0.023 28.570 8.765 41 6 C 2.922 -0.025 28.624 8.774 42 6 C 2.996 -0.031 28.764 8.798 43 6 C 2.919 0.075 26.327 8.414 44 35 Br 1.087 -0.153 189.278 22.183 45 6 C 3.008 -0.034 28.830 8.808 46 6 C 3.108 0.184 23.946 8.018 47 7 N 1.837 -0.388 31.008 8.252 48 6 C 2.825 0.298 21.960 7.679 49 8 O 0.857 -0.533 24.521 6.639 50 6 C 2.981 -0.022 28.560 8.766 51 6 C 2.920 -0.028 28.694 8.784 52 6 C 2.922 -0.023 28.585 8.768 53 6 C 2.992 -0.030 28.736 8.793 54 6 C 2.917 0.077 26.271 8.405 55 35 Br 1.073 -0.170 189.749 22.210 56 6 C 3.001 -0.030 28.733 8.793 57 1 H 0.924 0.061 2.186 2.312 58 1 H 0.926 0.058 2.222 2.331 59 1 H 0.926 0.070 2.090 2.261 60 1 H 0.926 0.074 2.044 2.236 61 1 H 0.926 0.055 2.263 2.353 62 1 H 0.924 0.075 2.033 2.230 63 1 H 0.926 0.051 2.311 2.377 64 1 H 0.926 0.068 2.105 2.269 65 1 H 0.926 0.073 2.055 2.242 66 1 H 0.926 0.053 2.278 2.360 67 1 H 0.924 0.081 1.968 2.194 68 1 H 0.926 0.064 2.149 2.292 69 1 H 0.926 0.077 2.011 2.218 70 1 H 0.926 0.077 2.008 2.216 71 1 H 0.926 0.039 2.463 2.454 72 7 N 3.181 -0.317 28.150 7.880 73 1 H 0.860 0.195 1.131 1.666 74 1 H 0.860 0.205 1.080 1.628 75 1 H 0.860 0.216 1.027 1.588 76 7 N 1.837 0.021 21.561 6.881 77 7 N 1.039 -0.184 24.317 7.065 Mol. C6AA /au·bohr⁶ : 101718.808540 Mol. C8AA /au·bohr⁸ : 3228133.970060 Mol. α(0) /au : 509.635055 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 3.476 -- 24 C 1.421 8 C 0.985 2 Mo 0.777 25 N 0.143 2 42 Mo 5.988 -- 76 N 1.054 1 N 0.777 11 N 0.774 3 N 0.770 77 N 0.440 6 N 0.407 25 N 0.404 72 N 0.400 3 7 N 3.438 -- 46 C 1.415 4 C 0.981 2 Mo 0.770 4 6 C 3.974 -- 5 C 0.992 3 N 0.981 20 H 0.953 21 H 0.944 5 6 C 3.968 -- 4 C 0.992 6 N 0.970 23 H 0.961 22 H 0.948 6 7 N 3.453 -- 5 C 0.970 7 C 0.969 9 C 0.969 2 Mo 0.407 7 6 C 3.957 -- 8 C 0.981 6 N 0.969 15 H 0.961 14 H 0.958 8 6 C 3.962 -- 1 N 0.985 7 C 0.981 13 H 0.958 12 H 0.948 9 6 C 3.962 -- 10 C 0.986 6 N 0.969 19 H 0.961 18 H 0.953 10 6 C 3.973 -- 9 C 0.986 11 N 0.984 16 H 0.958 17 H 0.948 11 7 N 3.411 -- 35 C 1.372 10 C 0.984 2 Mo 0.774 36 N 0.115 12 1 H 0.986 -- 8 C 0.948 13 1 H 0.991 -- 8 C 0.958 14 1 H 0.991 -- 7 C 0.958 15 1 H 0.989 -- 7 C 0.961 16 1 H 0.992 -- 10 C 0.958 17 1 H 0.992 -- 10 C 0.948 18 1 H 0.993 -- 9 C 0.953 19 1 H 0.990 -- 9 C 0.961 20 1 H 0.994 -- 4 C 0.953 21 1 H 0.993 -- 4 C 0.944 22 1 H 0.993 -- 5 C 0.948 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.898 -- 1 N 1.421 25 N 1.380 57 H 0.918 25 7 N 3.376 -- 24 C 1.380 26 C 1.169 2 Mo 0.404 1 N 0.143 27 O 0.121 26 6 C 3.926 -- 27 O 1.683 25 N 1.169 28 C 0.967 27 8 O 2.001 -- 26 C 1.683 25 N 0.121 28 6 C 3.983 -- 29 C 1.394 34 C 1.394 26 C 0.967 31 C 0.104 29 6 C 3.983 -- 30 C 1.445 28 C 1.394 58 H 0.967 30 6 C 3.987 -- 29 C 1.445 31 C 1.432 59 H 0.965 34 C 0.107 31 6 C 3.985 -- 30 C 1.432 32 C 1.409 60 H 0.966 28 C 0.104 32 6 C 3.939 -- 34 C 1.418 31 C 1.409 33 Br 0.978 33 35 Br 1.107 -- 32 C 0.978 34 6 C 3.987 -- 32 C 1.418 28 C 1.394 61 H 0.958 30 C 0.107 35 6 C 3.945 -- 36 N 1.485 11 N 1.372 62 H 0.890 36 7 N 3.047 -- 35 C 1.485 37 C 1.192 38 O 0.126 11 N 0.115 37 6 C 3.929 -- 38 O 1.646 36 N 1.192 39 C 0.999 38 8 O 1.944 -- 37 C 1.646 36 N 0.126 39 6 C 3.986 -- 40 C 1.391 45 C 1.386 37 C 0.999 42 C 0.102 40 6 C 3.986 -- 41 C 1.447 39 C 1.391 63 H 0.967 41 6 C 3.988 -- 40 C 1.447 42 C 1.432 64 H 0.965 45 C 0.106 42 6 C 3.984 -- 41 C 1.432 43 C 1.407 65 H 0.966 39 C 0.102 43 6 C 3.943 -- 45 C 1.431 42 C 1.407 44 Br 0.972 44 35 Br 1.096 -- 43 C 0.972 45 6 C 3.988 -- 43 C 1.431 39 C 1.386 66 H 0.964 41 C 0.106 46 6 C 3.943 -- 47 N 1.419 3 N 1.415 67 H 0.892 47 7 N 2.977 -- 46 C 1.419 48 C 1.206 49 O 0.123 48 6 C 3.925 -- 49 O 1.615 47 N 1.206 50 C 1.002 49 8 O 1.921 -- 48 C 1.615 47 N 0.123 50 6 C 3.985 -- 51 C 1.390 56 C 1.384 48 C 1.002 53 C 0.102 51 6 C 3.985 -- 52 C 1.447 50 C 1.390 68 H 0.964 52 6 C 3.988 -- 51 C 1.447 53 C 1.432 69 H 0.964 56 C 0.105 53 6 C 3.981 -- 52 C 1.432 54 C 1.403 70 H 0.965 50 C 0.102 54 6 C 3.937 -- 56 C 1.432 53 C 1.403 55 Br 0.970 55 35 Br 1.097 -- 54 C 0.970 56 6 C 3.985 -- 54 C 1.432 50 C 1.384 71 H 0.966 52 C 0.105 57 1 H 0.993 -- 24 C 0.918 58 1 H 0.996 -- 29 C 0.967 59 1 H 0.994 -- 30 C 0.965 60 1 H 0.994 -- 31 C 0.966 61 1 H 0.997 -- 34 C 0.958 62 1 H 0.992 -- 35 C 0.890 63 1 H 0.996 -- 40 C 0.967 64 1 H 0.995 -- 41 C 0.965 65 1 H 0.994 -- 42 C 0.966 66 1 H 0.997 -- 45 C 0.964 67 1 H 0.992 -- 46 C 0.892 68 1 H 0.995 -- 51 C 0.964 69 1 H 0.994 -- 52 C 0.964 70 1 H 0.994 -- 53 C 0.965 71 1 H 0.998 -- 56 C 0.966 72 7 N 3.310 -- 73 H 0.940 74 H 0.937 75 H 0.937 2 Mo 0.400 73 1 H 0.961 -- 72 N 0.940 74 1 H 0.957 -- 72 N 0.937 75 1 H 0.953 -- 72 N 0.937 76 7 N 3.514 -- 77 N 2.353 2 Mo 1.054 77 7 N 2.861 -- 76 N 2.353 2 Mo 0.440 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 9.657 -2.834 3.736 full: 9.784 -3.334 2.242 26.883 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -174.683 132.795 14.218 59.794 4.703 160.465 q+dip: -165.690 153.012 41.417 83.884 -20.503 124.273 full: -164.357 156.727 43.135 83.548 -19.981 121.222 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 914.2959182 center of mass at/Å : -5.9491007 3.0506709 5.9402647 moments of inertia/u·Å² : 0.7111017E+04 0.2022615E+05 0.2178479E+05 rotational constants/cm⁻¹ : 0.2370636E-02 0.8334573E-03 0.7738257E-03 * 77 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0419034 (max) 2 42 Mo 3 7 N 2.0127846 3 7 N 4 6 C 1.4521913 4 6 C 5 6 C 1.5312752 5 6 C 6 7 N 1.4738026 6 7 N 7 6 C 1.4766352 1 7 N 8 6 C 1.4412457 7 6 C 8 6 C 1.5434855 6 7 N 9 6 C 1.4769784 9 6 C 10 6 C 1.5269973 2 42 Mo 11 7 N 2.0134985 10 6 C 11 7 N 1.4527261 8 6 C 12 1 H 1.0963688 8 6 C 13 1 H 1.0961538 7 6 C 14 1 H 1.0914246 7 6 C 15 1 H 1.0960982 10 6 C 16 1 H 1.0947781 10 6 C 17 1 H 1.0968894 9 6 C 18 1 H 1.0914897 9 6 C 19 1 H 1.0949561 4 6 C 20 1 H 1.0972860 4 6 C 21 1 H 1.0981613 5 6 C 22 1 H 1.0945948 5 6 C 23 1 H 1.0973427 1 7 N 24 6 C 1.3084891 24 6 C 25 7 N 1.3126214 25 7 N 26 6 C 1.3619169 26 6 C 27 8 O 1.2193103 28 6 C 29 6 C 1.3918882 29 6 C 30 6 C 1.3842042 30 6 C 31 6 C 1.3859440 31 6 C 32 6 C 1.3842186 32 6 C 33 35 Br 1.9095696 28 6 C 34 6 C 1.3906493 32 6 C 34 6 C 1.3827262 11 7 N 35 6 C 1.3209610 35 6 C 36 7 N 1.3023352 36 7 N 37 6 C 1.3630423 37 6 C 38 8 O 1.2275769 39 6 C 40 6 C 1.3918915 40 6 C 41 6 C 1.3835162 41 6 C 42 6 C 1.3857013 42 6 C 43 6 C 1.3843236 43 6 C 44 35 Br 1.8952398 39 6 C 45 6 C 1.3903088 43 6 C 45 6 C 1.3792808 3 7 N 46 6 C 1.3094171 46 6 C 47 7 N 1.3150237 47 7 N 48 6 C 1.3615676 48 6 C 49 8 O 1.2338713 50 6 C 51 6 C 1.3915360 51 6 C 52 6 C 1.3838247 52 6 C 53 6 C 1.3854313 53 6 C 54 6 C 1.3855117 54 6 C 55 35 Br 1.9044551 50 6 C 56 6 C 1.3918868 54 6 C 56 6 C 1.3788070 24 6 C 57 1 H 1.0963051 29 6 C 58 1 H 1.0792380 30 6 C 59 1 H 1.0788006 31 6 C 60 1 H 1.0788298 34 6 C 61 1 H 1.0799948 35 6 C 62 1 H 1.0944194 40 6 C 63 1 H 1.0803008 41 6 C 64 1 H 1.0792050 42 6 C 65 1 H 1.0794599 45 6 C 66 1 H 1.0783030 46 6 C 67 1 H 1.0918012 51 6 C 68 1 H 1.0780420 52 6 C 69 1 H 1.0789184 53 6 C 70 1 H 1.0789870 56 6 C 71 1 H 1.0809304 72 7 N 73 1 H 1.0202596 (min) 72 7 N 74 1 H 1.0212925 72 7 N 75 1 H 1.0205952 2 42 Mo 76 7 N 1.8442269 76 7 N 77 7 N 1.1259754 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0881140 1.0981613 1.0780420 6 C 6 C 21 1.4073052 1.5434855 1.3788070 1 H 7 N 3 1.0207158 1.0212925 1.0202596 6 C 7 N 15 1.3819302 1.4769784 1.3023352 7 N 7 N 1 1.1259754 1.1259754 1.1259754 6 C 8 O 3 1.2269195 1.2338713 1.2193103 6 C 35 Br 3 1.9030881 1.9095696 1.8952398 7 N 42 Mo 4 1.9781033 2.0419034 1.8442269 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -6.86 -1.91 10.16 16.70 18.15 21.77 eigval : 26.51 36.85 41.96 45.47 47.99 52.88 eigval : 57.15 65.54 72.33 86.08 93.06 97.57 eigval : 102.58 110.18 114.42 116.67 120.46 131.77 eigval : 134.58 141.01 153.03 156.15 162.70 165.67 eigval : 170.51 181.32 183.64 193.36 200.77 208.86 eigval : 230.07 233.55 234.51 255.97 261.49 266.96 eigval : 271.36 273.63 278.64 279.49 287.95 289.65 eigval : 298.77 303.88 319.50 342.64 350.65 353.66 eigval : 365.70 370.99 377.03 389.48 391.11 397.18 eigval : 404.27 425.38 436.01 452.65 456.65 458.82 eigval : 462.34 471.10 480.83 483.66 489.48 492.68 eigval : 499.07 533.88 555.51 586.87 592.26 616.16 eigval : 617.71 618.76 632.47 633.84 635.30 639.10 eigval : 646.34 659.39 678.57 701.70 708.98 709.85 eigval : 724.44 727.06 791.45 793.52 797.09 799.75 eigval : 810.06 838.70 849.26 857.81 860.67 871.41 eigval : 878.81 885.22 890.38 894.96 903.88 904.50 eigval : 905.27 913.56 924.98 926.39 934.04 935.49 eigval : 960.18 972.61 982.04 985.36 987.76 1020.94 eigval : 1033.10 1053.54 1061.51 1070.57 1080.19 1094.94 eigval : 1096.74 1096.98 1100.61 1112.36 1113.97 1115.76 eigval : 1121.49 1129.58 1144.03 1148.36 1154.07 1164.28 eigval : 1171.19 1174.33 1175.87 1182.41 1189.29 1197.74 eigval : 1218.05 1220.22 1225.47 1228.56 1235.84 1239.37 eigval : 1243.46 1249.72 1250.59 1255.63 1293.89 1296.69 eigval : 1298.17 1299.72 1308.33 1314.25 1323.45 1325.71 eigval : 1331.42 1334.92 1339.88 1372.32 1398.50 1402.60 eigval : 1410.00 1412.96 1438.15 1439.60 1441.39 1442.73 eigval : 1452.24 1456.69 1464.58 1466.82 1469.96 1485.18 eigval : 1525.24 1535.58 1538.27 1547.68 1558.94 1562.01 eigval : 1563.27 1566.73 1577.30 1581.96 1584.02 1618.94 eigval : 1640.33 1653.93 2145.27 2873.85 2892.98 2906.77 eigval : 2909.33 2913.48 2918.23 2925.90 2929.29 2934.44 eigval : 2936.64 2941.96 2954.00 2956.47 2987.85 2992.63 eigval : 3084.13 3084.79 3088.50 3094.82 3095.27 3097.09 eigval : 3101.17 3104.20 3106.40 3108.54 3108.62 3116.42 eigval : 3352.60 3359.98 3366.35 reduced masses (amu) 1: 37.48 2: 46.78 3: 43.44 4: 47.30 5: 39.48 6: 35.96 7: 44.56 8: 59.00 9: 55.71 10: 55.28 11: 34.67 12: 34.22 13: 21.38 14: 31.84 15: 25.60 16: 26.24 17: 29.48 18: 20.10 19: 16.55 20: 20.39 21: 24.80 22: 23.16 23: 22.16 24: 19.10 25: 5.11 26: 16.22 27: 17.95 28: 16.55 29: 16.54 30: 18.77 31: 16.92 32: 20.46 33: 20.58 34: 16.57 35: 15.23 36: 16.19 37: 16.09 38: 12.93 39: 14.10 40: 26.00 41: 23.00 42: 15.36 43: 21.73 44: 15.99 45: 17.73 46: 19.02 47: 18.59 48: 17.90 49: 15.61 50: 23.42 51: 26.83 52: 38.47 53: 30.44 54: 20.70 55: 18.71 56: 17.02 57: 20.16 58: 13.70 59: 14.90 60: 17.30 61: 16.26 62: 16.41 63: 15.41 64: 9.65 65: 9.80 66: 11.12 67: 10.22 68: 12.20 69: 10.77 70: 11.71 71: 13.80 72: 11.40 73: 12.04 74: 18.16 75: 13.79 76: 6.30 77: 12.71 78: 12.59 79: 5.40 80: 26.73 81: 19.12 82: 11.73 83: 10.49 84: 11.91 85: 12.08 86: 12.07 87: 10.81 88: 10.75 89: 11.41 90: 11.73 91: 12.35 92: 12.88 93: 12.31 94: 10.53 95: 9.88 96: 10.17 97: 12.13 98: 11.50 99: 6.10 100: 5.71 101: 5.02 102: 4.87 103: 11.90 104: 5.00 105: 6.26 106: 7.21 107: 5.45 108: 3.60 109: 9.59 110: 3.31 111: 3.40 112: 4.00 113: 4.11 114: 8.04 115: 4.85 116: 7.09 117: 3.59 118: 3.64 119: 3.52 120: 8.87 121: 8.43 122: 11.08 123: 10.07 124: 10.79 125: 10.53 126: 7.52 127: 8.41 128: 7.85 129: 8.94 130: 9.32 131: 9.54 132: 5.80 133: 6.51 134: 6.63 135: 9.49 136: 4.27 137: 5.49 138: 5.29 139: 6.14 140: 7.31 141: 9.27 142: 9.72 143: 10.21 144: 3.38 145: 2.44 146: 1.65 147: 2.08 148: 4.56 149: 3.61 150: 4.36 151: 6.17 152: 8.60 153: 6.19 154: 5.11 155: 4.48 156: 5.69 157: 4.85 158: 5.24 159: 4.80 160: 7.37 161: 4.08 162: 4.14 163: 3.84 164: 3.80 165: 3.73 166: 11.99 167: 11.98 168: 11.96 169: 4.13 170: 3.75 171: 3.50 172: 12.76 173: 11.90 174: 9.39 175: 9.61 176: 9.48 177: 9.13 178: 9.28 179: 5.72 180: 5.70 181: 2.04 182: 1.97 183: 7.32 184: 7.19 185: 2.30 186: 1.86 187: 2.00 188: 3.26 189: 11.08 190: 12.21 191: 11.64 192: 12.36 193: 11.68 194: 11.81 195: 11.64 196: 11.66 197: 11.67 198: 13.10 199: 13.20 200: 13.44 201: 14.01 202: 1.75 203: 1.93 204: 1.75 205: 1.76 206: 1.96 207: 1.78 208: 1.54 209: 1.61 210: 1.74 211: 1.66 212: 1.76 213: 1.69 214: 1.68 215: 1.73 216: 1.72 217: 1.83 218: 1.83 219: 1.78 220: 1.78 221: 1.83 222: 1.78 223: 1.84 224: 1.90 225: 1.87 226: 1.91 227: 1.83 228: 1.87 229: 1.45 230: 1.89 231: 1.98 IR intensities (km·mol⁻¹) 1: 0.72 2: 1.74 3: 0.23 4: 1.13 5: 0.41 6: 0.05 7: 0.91 8: 0.12 9: 0.47 10: 0.53 11: 4.64 12: 3.26 13: 2.97 14: 5.56 15: 0.89 16: 3.02 17: 1.26 18: 1.86 19: 4.06 20: 5.46 21: 11.05 22: 1.63 23: 2.73 24: 12.00 25: 2.90 26: 3.05 27: 6.00 28: 3.20 29: 3.07 30: 5.15 31: 0.64 32: 11.39 33: 3.60 34: 6.77 35: 0.42 36: 1.66 37: 3.14 38: 1.56 39: 0.17 40: 4.23 41: 1.20 42: 11.45 43: 10.89 44: 2.45 45: 20.77 46: 1.46 47: 2.89 48: 13.83 49: 1.34 50: 2.65 51: 8.32 52: 1.33 53: 4.00 54: 5.18 55: 5.50 56: 9.88 57: 3.22 58: 3.74 59: 2.86 60: 26.65 61: 8.33 62: 50.14 63: 40.33 64: 1.05 65: 6.04 66: 3.56 67: 6.36 68: 8.00 69: 44.24 70: 2.59 71: 7.35 72: 23.94 73: 2.17 74: 10.34 75: 13.46 76: 37.42 77: 1.06 78: 71.27 79: 26.73 80: 11.47 81: 6.10 82: 1.60 83: 19.15 84: 18.02 85: 14.32 86: 2.44 87: 5.60 88: 2.51 89: 6.31 90: 15.27 91: 25.90 92: 42.97 93: 17.02 94: 45.33 95: 41.36 96: 33.65 97: 61.74 98: 32.44 99: 58.95 100: 7.47 101: 32.33 102: 1.82 103: 5.70 104: 23.60 105: 11.48 106: 4.47 107: 6.15 108: 1.23 109: 12.42 110: 2.01 111: 0.77 112: 1.46 113: 9.52 114:122.30 115: 30.12 116: 33.91 117: 0.81 118: 0.16 119: 0.31 120: 37.15 121: 11.66 122: 22.94 123: 6.52 124: 8.82 125: 22.66 126: 22.56 127: 14.41 128: 8.42 129: 20.31 130: 13.71 131: 61.25 132: 15.86 133: 8.99 134: 15.53 135: 21.78 136: 38.04 137: 33.14 138: 4.24 139: 10.81 140: 33.25 141: 54.10 142: 21.85 143: 6.37 144: 3.48 145: 33.59 146: 14.81 147: 21.08 148: 11.90 149: 25.61 150: 13.20 151: 57.78 152:579.98 153:325.26 154:175.26 155:719.97 156:381.77 157: 30.12 158: 88.09 159: 56.41 160:194.09 161: 1.67 162: 3.35 163: 16.36 164: 9.42 165: 70.03 166: 2.61 167: 11.63 168: 7.45 169: 12.41 170: 3.00 171: 1.60 172:800.75 173:333.68 174: 14.31 175: 23.38 176: 16.15 177: 58.07 178: 19.19 179: 93.22 180: 23.18 181: 25.45 182: 5.78 183:210.34 184:141.23 185: 5.62 186: 14.92 187: 92.98 188:101.07 189:244.09 190:669.61 191: 72.84 192:****** 193: 20.35 194:390.85 195: 21.01 196: 29.04 197: 79.41 198:131.83 199:441.54 200:576.94 201:****** 202: 16.38 203: 10.08 204: 16.81 205: 34.19 206: 7.05 207: 7.03 208: 17.74 209: 1.61 210: 26.50 211: 27.36 212: 13.03 213: 2.80 214: 15.53 215: 5.43 216: 12.11 217: 23.35 218: 18.08 219: 5.55 220: 1.46 221: 16.49 222: 6.30 223: 19.92 224: 11.39 225: 2.77 226: 14.03 227: 4.37 228: 7.48 229:134.53 230: 47.73 231: 19.49 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 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 inverting freq 1 6.8647805113655860 inverting freq 2 1.9113388854711038 ................................................... : SETUP : :.................................................: : # frequencies 225 : : # 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 6.86 -2.61134 ( 0.04%) -1.64473 ( 99.96%) -1.64507 2 1.91 -3.36887 ( 0.00%) -2.02339 (100.00%) -2.02339 3 10.16 -2.37925 ( 0.17%) -1.52869 ( 99.83%) -1.53013 4 16.70 -2.08466 ( 1.23%) -1.38135 ( 98.77%) -1.39000 5 18.15 -2.03545 ( 1.71%) -1.35673 ( 98.29%) -1.36831 6 21.77 -1.92785 ( 3.47%) -1.30289 ( 96.53%) -1.32456 7 26.51 -1.81118 ( 7.32%) -1.24449 ( 92.68%) -1.28600 8 36.85 -1.61651 ( 22.78%) -1.14697 ( 77.22%) -1.25391 9 41.96 -1.53970 ( 33.16%) -1.10846 ( 66.84%) -1.25146 10 45.47 -1.49233 ( 40.62%) -1.08468 ( 59.38%) -1.25025 11 47.99 -1.46053 ( 45.90%) -1.06872 ( 54.10%) -1.24856 12 52.88 -1.40331 ( 55.57%) -1.03996 ( 44.43%) -1.24189 13 57.15 -1.35753 ( 63.06%) -1.01694 ( 36.94%) -1.23171 14 65.54 -1.27695 ( 74.70%) -0.97635 ( 25.30%) -1.20090 15 72.33 -1.21913 ( 81.41%) -0.94718 ( 18.59%) -1.16857 16 86.08 -1.11722 ( 89.78%) -0.89560 ( 10.22%) -1.09457 17 93.06 -1.07173 ( 92.31%) -0.87250 ( 7.69%) -1.05641 18 97.57 -1.04420 ( 93.55%) -0.85849 ( 6.45%) -1.03222 19 102.58 -1.01511 ( 94.66%) -0.84366 ( 5.34%) -1.00595 20 110.18 -0.97368 ( 95.93%) -0.82249 ( 4.07%) -0.96753 21 114.42 -0.95187 ( 96.48%) -0.81131 ( 3.52%) -0.94692 22 116.67 -0.94060 ( 96.74%) -0.80553 ( 3.26%) -0.93619 23 120.46 -0.92219 ( 97.12%) -0.79607 ( 2.88%) -0.91855 24 131.77 -0.87063 ( 97.97%) -0.76949 ( 2.03%) -0.86857 25 134.58 -0.85852 ( 98.13%) -0.76322 ( 1.87%) -0.85674 26 141.01 -0.83186 ( 98.44%) -0.74940 ( 1.56%) -0.83058 27 153.03 -0.78539 ( 98.87%) -0.72517 ( 1.13%) -0.78471 28 156.15 -0.77397 ( 98.96%) -0.71919 ( 1.04%) -0.77340 29 162.70 -0.75078 ( 99.12%) -0.70701 ( 0.88%) -0.75040 30 165.67 -0.74062 ( 99.18%) -0.70166 ( 0.82%) -0.74030 31 170.51 -0.72445 ( 99.27%) -0.69312 ( 0.73%) -0.72422 32 181.32 -0.69015 ( 99.43%) -0.67492 ( 0.57%) -0.69007 33 183.64 -0.68308 ( 99.45%) -0.67115 ( 0.55%) -0.68301 34 193.36 -0.65456 ( 99.55%) -0.65588 ( 0.45%) -0.65456 35 200.77 -0.63387 ( 99.62%) -0.64473 ( 0.38%) -0.63392 36 208.86 -0.61228 ( 99.67%) -0.63303 ( 0.33%) -0.61235 37 230.07 -0.56005 ( 99.78%) -0.60438 ( 0.22%) -0.56014 38 233.55 -0.55202 ( 99.79%) -0.59993 ( 0.21%) -0.55212 39 234.51 -0.54982 ( 99.79%) -0.59871 ( 0.21%) -0.54992 40 255.97 -0.50359 ( 99.85%) -0.57277 ( 0.15%) -0.50369 41 261.49 -0.49249 ( 99.87%) -0.56646 ( 0.13%) -0.49259 42 266.96 -0.48175 ( 99.88%) -0.56032 ( 0.12%) -0.48185 43 271.36 -0.47331 ( 99.88%) -0.55547 ( 0.12%) -0.47341 44 273.63 -0.46904 ( 99.89%) -0.55301 ( 0.11%) -0.46913 45 278.64 -0.45974 ( 99.90%) -0.54763 ( 0.10%) -0.45984 46 279.49 -0.45820 ( 99.90%) -0.54673 ( 0.10%) -0.45829 47 287.95 -0.44304 ( 99.91%) -0.53790 ( 0.09%) -0.44313 48 289.65 -0.44007 ( 99.91%) -0.53615 ( 0.09%) -0.44015 49 298.77 -0.42450 ( 99.92%) -0.52697 ( 0.08%) -0.42458 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.789E+25 28367.485 159.722 184.743 ROT 0.135E+09 888.752 2.981 40.187 INT 0.107E+34 29256.238 162.703 224.930 TR 0.267E+29 1481.254 4.968 46.293 TOT 30737.4915 167.6708 271.2239 1134.8006 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.489833E-01 0.607339E+00 0.128867E+00 0.478472E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -135.037281296950 Eh :: ::.................................................:: :: total energy -135.515753181799 Eh :: :: zero point energy 0.558355781794 Eh :: :: G(RRHO) w/o ZPVE -0.079883896945 Eh :: :: G(RRHO) contrib. 0.478471884850 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.515753181799 Eh | | TOTAL ENTHALPY -134.908414089344 Eh | | TOTAL FREE ENERGY -135.037281296950 Eh | | GRADIENT NORM 0.000648824571 Eh/α | | HOMO-LUMO GAP 1.423611400102 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:01.070 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 34.897 sec * cpu-time: 0 d, 0 h, 6 min, 10.454 sec * ratio c/w: 10.616 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.465 sec * cpu-time: 0 d, 0 h, 0 min, 3.996 sec * ratio c/w: 8.585 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.824 sec * cpu-time: 0 d, 0 h, 3 min, 17.909 sec * ratio c/w: 9.983 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.315 sec * cpu-time: 0 d, 0 h, 2 min, 46.187 sec * ratio c/w: 11.609 speedup