----------------------------------------------------------- | ===================== | | 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 12:34:32.301 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111121111111111111 # atoms in fragment 1/2: 94 1 fragment masses (1/2) : 799.76 1.01 CMA distance (Bohr) : 2.113 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 260 : : # atomic orbitals 259 : : # shells 149 : : # electrons 275 : : 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 -151.0822834 -0.151082E+03 0.635E+00 1.38 0.0 T 2 -148.8082981 0.227399E+01 0.697E+00 0.11 1.0 T 3 -152.7252118 -0.391691E+01 0.338E+00 0.61 1.0 T 4 -152.7848100 -0.595981E-01 0.206E+00 0.52 1.0 T 5 -152.2196461 0.565164E+00 0.303E+00 0.02 1.0 T 6 -152.6778578 -0.458212E+00 0.238E+00 0.49 1.0 T 7 -152.7496786 -0.718208E-01 0.168E+00 0.38 1.0 T 8 -152.8348394 -0.851608E-01 0.505E-01 0.03 1.0 T 9 -152.8470856 -0.122462E-01 0.368E-01 0.05 1.0 T 10 -152.8484190 -0.133337E-02 0.208E-01 0.04 1.0 T 11 -152.8326766 0.157424E-01 0.574E-01 0.21 1.0 T 12 -152.8495995 -0.169229E-01 0.201E-01 0.10 1.0 T 13 -152.8468818 0.271769E-02 0.334E-01 0.04 1.0 T 14 -152.8504252 -0.354342E-02 0.241E-01 0.10 1.0 T 15 -152.8521529 -0.172766E-02 0.763E-02 0.06 1.0 T 16 -152.8523767 -0.223818E-03 0.496E-02 0.08 1.0 T 17 -152.8524192 -0.425340E-04 0.896E-03 0.07 1.1 T 18 -152.8524196 -0.375923E-06 0.668E-03 0.08 1.5 T 19 -152.8524183 0.133401E-05 0.751E-03 0.08 1.4 T 20 -152.8524205 -0.226053E-05 0.240E-03 0.07 4.3 T 21 -152.8524206 -0.956058E-08 0.239E-03 0.08 4.3 T 22 -152.8524208 -0.213978E-06 0.115E-03 0.07 9.0 T 23 -152.8524208 -0.484128E-07 0.575E-04 0.07 17.8 T 24 -152.8524208 -0.981592E-08 0.323E-04 0.07 31.8 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7535096 -20.5040 ... ... ... ... 132 2.0000 -0.3855332 -10.4909 133 2.0000 -0.3815054 -10.3813 134 2.0000 -0.3800509 -10.3417 135 2.0000 -0.3788097 -10.3079 136 2.0000 -0.3579364 -9.7399 137 1.9730 -0.3204175 -8.7190 138 0.7806 -0.3135008 -8.5308 (HOMO) 139 0.1476 -0.3107492 -8.4559 (LUMO) 140 0.0988 -0.3103161 -8.4441 141 0.0000 -0.3017040 -8.2098 142 -0.2797746 -7.6131 143 -0.2791859 -7.5970 ... ... ... 259 1.7743619 48.2828 ------------------------------------------------------------- HL-Gap 0.0027516 Eh 0.0749 eV Fermi-level -0.3147141 Eh -8.5638 eV SCC (total) 0 d, 0 h, 0 min, 0.346 sec SCC setup ... 0 min, 0.003 sec ( 0.998%) Dispersion ... 0 min, 0.003 sec ( 0.909%) classical contributions ... 0 min, 0.000 sec ( 0.103%) integral evaluation ... 0 min, 0.015 sec ( 4.327%) iterations ... 0 min, 0.281 sec ( 81.124%) molecular gradient ... 0 min, 0.042 sec ( 12.108%) printout ... 0 min, 0.001 sec ( 0.419%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.018156904710 Eh :: :: total w/o Gsasa/hb -150.977819357709 Eh :: :: gradient norm 0.090821238128 Eh/a0 :: :: HOMO-LUMO gap 0.074875494020 eV :: ::.................................................:: :: SCC energy -152.852420829879 Eh :: :: -> isotropic ES 0.234121548258 Eh :: :: -> anisotropic ES 0.007903036659 Eh :: :: -> anisotropic XC 0.101847269881 Eh :: :: -> dispersion -0.149281066874 Eh :: :: -> Gsolv -0.096230785468 Eh :: :: -> Gelec -0.055893238467 Eh :: :: -> Gsasa -0.044861426873 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.823394292021 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : 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 9.9224689573662751E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010184 0.010281 0.010324 0.010347 0.010510 0.010670 0.010899 0.011161 0.011294 0.011386 Highest eigenvalues 2.108155 2.160173 2.160268 2.164785 2.214695 2.217283 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -152.8524208 -0.152852E+03 0.733E-05 0.07 0.0 T 2 -152.8524208 0.614678E-07 0.119E-03 0.07 8.6 T 3 -152.8524208 -0.614249E-07 0.804E-05 0.07 127.6 T 4 -152.8524208 0.434852E-11 0.751E-05 0.07 136.6 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.042 sec * total energy : -151.0181569 Eh change -0.4813614E-08 Eh gradient norm : 0.0908197 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3682560 α lambda -0.1828266E-01 maximum displ.: 0.1500240 α in ANC's #57, #15, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -152.9486890 -0.152949E+03 0.291E-01 0.07 0.0 T 2 -152.9130305 0.356585E-01 0.929E-01 0.19 1.0 T 3 -152.8281190 0.849115E-01 0.166E+00 0.01 1.0 T 4 -152.9497155 -0.121596E+00 0.130E-01 0.07 1.0 T 5 -152.9501190 -0.403525E-03 0.924E-02 0.07 1.0 T 6 -152.9490032 0.111580E-02 0.114E-01 0.06 1.0 T 7 -152.9484824 0.520830E-03 0.138E-01 0.05 1.0 T 8 -152.9502425 -0.176010E-02 0.303E-02 0.08 1.0 T 9 -152.9502020 0.404192E-04 0.363E-02 0.08 1.0 T 10 -152.9502364 -0.343163E-04 0.198E-02 0.08 1.0 T 11 -152.9502504 -0.140629E-04 0.110E-02 0.08 1.0 T 12 -152.9502549 -0.449689E-05 0.404E-03 0.08 2.5 T 13 -152.9502552 -0.283198E-06 0.108E-03 0.08 9.5 T 14 -152.9502550 0.237544E-06 0.286E-03 0.08 3.6 T 15 -152.9502553 -0.284376E-06 0.473E-04 0.08 21.7 T 16 -152.9502553 -0.472571E-08 0.248E-04 0.08 41.3 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.041 sec * total energy : -151.0307583 Eh change -0.1260142E-01 Eh gradient norm : 0.0361063 Eh/α predicted -0.1038318E-01 ( -17.60%) displ. norm : 0.4241733 α lambda -0.6294169E-02 maximum displ.: 0.1518369 α in ANC's #15, #57, #10, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -152.9995025 -0.153000E+03 0.246E-01 0.06 0.0 T 2 -152.9360089 0.634936E-01 0.114E+00 0.41 1.0 T 3 -152.9979859 -0.619770E-01 0.268E-01 0.11 1.0 T 4 -152.9965002 0.148569E-02 0.450E-01 0.04 1.0 T 5 -153.0023714 -0.587113E-02 0.708E-02 0.07 1.0 T 6 -153.0020426 0.328778E-03 0.909E-02 0.08 1.0 T 7 -153.0015566 0.486017E-03 0.124E-01 0.07 1.0 T 8 -153.0023681 -0.811559E-03 0.438E-02 0.07 1.0 T 9 -153.0024435 -0.753836E-04 0.622E-02 0.09 1.0 T 10 -153.0025731 -0.129598E-03 0.107E-02 0.08 1.0 T 11 -153.0025599 0.132471E-04 0.211E-02 0.08 1.0 T 12 -153.0025803 -0.204444E-04 0.249E-03 0.08 4.1 T 13 -153.0025800 0.313682E-06 0.312E-03 0.08 3.3 T 14 -153.0025803 -0.258045E-06 0.184E-03 0.08 5.6 T 15 -153.0025805 -0.250109E-06 0.241E-04 0.08 42.6 T 16 -153.0025805 0.605297E-09 0.392E-04 0.08 26.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.042 sec * total energy : -151.0348302 Eh change -0.4071869E-02 Eh gradient norm : 0.0126957 Eh/α predicted -0.3717803E-02 ( -8.70%) displ. norm : 0.4132083 α lambda -0.2246758E-02 maximum displ.: 0.1897921 α in ANC's #15, #10, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -152.9931980 -0.152993E+03 0.539E-01 0.03 0.0 T 2 -152.7993532 0.193845E+00 0.286E+00 1.00 1.0 T 3 -152.9523426 -0.152989E+00 0.962E-01 0.50 1.0 T 4 -152.9941764 -0.418338E-01 0.608E-01 0.26 1.0 T 5 -153.0069110 -0.127346E-01 0.321E-01 0.12 1.0 T 6 -153.0104999 -0.358892E-02 0.115E-01 0.09 1.0 T 7 -153.0067268 0.377310E-02 0.328E-01 0.05 1.0 T 8 -153.0107047 -0.397790E-02 0.563E-02 0.07 1.0 T 9 -153.0109513 -0.246586E-03 0.325E-02 0.08 1.0 T 10 -153.0109520 -0.671180E-06 0.361E-02 0.08 1.0 T 11 -153.0110242 -0.722186E-04 0.594E-03 0.08 1.7 T 12 -153.0110157 0.852853E-05 0.130E-02 0.08 1.0 T 13 -153.0110250 -0.937095E-05 0.550E-03 0.08 1.9 T 14 -153.0110259 -0.864896E-06 0.318E-03 0.08 3.2 T 15 -153.0110265 -0.570479E-06 0.563E-04 0.08 18.2 T 16 -153.0110265 -0.549278E-09 0.419E-04 0.08 24.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.042 sec * total energy : -151.0365747 Eh change -0.1744473E-02 Eh gradient norm : 0.0109751 Eh/α predicted -0.1315212E-02 ( -24.61%) displ. norm : 0.5661336 α lambda -0.2057665E-02 maximum displ.: 0.2782234 α in ANC's #15, #10, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -152.9910619 -0.152991E+03 0.519E-01 0.03 0.0 T 2 -152.8070810 0.183981E+00 0.267E+00 0.96 1.0 T 3 -152.9567783 -0.149697E+00 0.870E-01 0.45 1.0 T 4 -152.9926015 -0.358233E-01 0.602E-01 0.23 1.0 T 5 -153.0050754 -0.124739E-01 0.253E-01 0.10 1.0 T 6 -153.0070457 -0.197032E-02 0.149E-01 0.09 1.0 T 7 -153.0009180 0.612772E-02 0.425E-01 0.04 1.0 T 8 -153.0078453 -0.692728E-02 0.430E-02 0.07 1.0 T 9 -153.0079102 -0.649369E-04 0.268E-02 0.08 1.0 T 10 -153.0079401 -0.298868E-04 0.219E-02 0.08 1.0 T 11 -153.0079720 -0.319023E-04 0.482E-03 0.08 2.1 T 12 -153.0079660 0.606885E-05 0.107E-02 0.08 1.0 T 13 -153.0079684 -0.242069E-05 0.903E-03 0.08 1.1 T 14 -153.0079720 -0.359686E-05 0.295E-03 0.08 3.5 T 15 -153.0079726 -0.573638E-06 0.482E-04 0.08 21.3 T 16 -153.0079726 -0.232938E-07 0.182E-04 0.08 56.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.042 sec * total energy : -151.0381425 Eh change -0.1567840E-02 Eh gradient norm : 0.0098083 Eh/α predicted -0.1358634E-02 ( -13.34%) displ. norm : 0.5760624 α lambda -0.1509503E-02 maximum displ.: 0.2739074 α in ANC's #15, #10, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -152.9958627 -0.152996E+03 0.350E-01 0.04 0.0 T 2 -152.8897992 0.106063E+00 0.170E+00 0.66 1.0 T 3 -152.9831818 -0.933826E-01 0.597E-01 0.24 1.0 T 4 -153.0012845 -0.181027E-01 0.161E-01 0.09 1.0 T 5 -153.0026396 -0.135504E-02 0.657E-02 0.07 1.0 T 6 -152.9959004 0.673913E-02 0.391E-01 0.05 1.0 T 7 -153.0026637 -0.676325E-02 0.103E-01 0.07 1.0 T 8 -153.0021450 0.518715E-03 0.155E-01 0.10 1.0 T 9 -153.0030275 -0.882473E-03 0.335E-02 0.07 1.0 T 10 -153.0031357 -0.108251E-03 0.178E-02 0.08 1.0 T 11 -153.0031581 -0.223964E-04 0.130E-02 0.08 1.0 T 12 -153.0031502 0.789309E-05 0.162E-02 0.08 1.0 T 13 -153.0031631 -0.128448E-04 0.398E-03 0.08 2.6 T 14 -153.0031633 -0.281632E-06 0.214E-03 0.08 4.8 T 15 -153.0031635 -0.170921E-06 0.131E-03 0.08 7.8 T 16 -153.0031635 -0.451701E-07 0.933E-04 0.08 11.0 T 17 -153.0031636 -0.383563E-07 0.202E-04 0.08 50.9 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.042 sec * total energy : -151.0393492 Eh change -0.1206728E-02 Eh gradient norm : 0.0101023 Eh/α predicted -0.1005217E-02 ( -16.70%) displ. norm : 0.6234083 α lambda -0.1492490E-02 maximum displ.: 0.2767913 α in ANC's #15, #10, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -152.9994626 -0.152999E+03 0.162E-01 0.07 0.0 T 2 -152.9765950 0.228676E-01 0.723E-01 0.22 1.0 T 3 -152.9959009 -0.193059E-01 0.355E-01 0.06 1.0 T 4 -152.9990276 -0.312671E-02 0.177E-01 0.09 1.0 T 5 -152.9996689 -0.641290E-03 0.108E-01 0.08 1.0 T 6 -152.9949324 0.473646E-02 0.344E-01 0.05 1.0 T 7 -152.9986603 -0.372784E-02 0.178E-01 0.10 1.0 T 8 -152.9994094 -0.749128E-03 0.139E-01 0.09 1.0 T 9 -153.0000939 -0.684561E-03 0.279E-02 0.08 1.0 T 10 -153.0001194 -0.254444E-04 0.173E-02 0.08 1.0 T 11 -153.0001275 -0.806009E-05 0.996E-03 0.08 1.0 T 12 -153.0001315 -0.406689E-05 0.209E-03 0.08 4.9 T 13 -153.0001318 -0.267218E-06 0.566E-04 0.08 18.1 T 14 -153.0001318 0.223046E-07 0.106E-03 0.08 9.7 T 15 -153.0001318 -0.378170E-07 0.295E-04 0.08 34.8 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0405549 Eh change -0.1205643E-02 Eh gradient norm : 0.0097389 Eh/α predicted -0.1036277E-02 ( -14.05%) displ. norm : 0.6364647 α lambda -0.1422070E-02 maximum displ.: 0.3015577 α in ANC's #12, #10, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -153.0010351 -0.153001E+03 0.164E-01 0.08 0.0 T 2 -152.9070186 0.940165E-01 0.141E+00 0.02 1.0 T 3 -152.9982124 -0.911938E-01 0.432E-01 0.12 1.0 T 4 -153.0010607 -0.284825E-02 0.108E-01 0.09 1.0 T 5 -153.0001529 0.907804E-03 0.176E-01 0.06 1.0 T 6 -153.0008829 -0.730021E-03 0.739E-02 0.07 1.0 T 7 -153.0014055 -0.522663E-03 0.624E-02 0.08 1.0 T 8 -153.0014547 -0.491633E-04 0.523E-02 0.09 1.0 T 9 -153.0015687 -0.114021E-03 0.189E-02 0.08 1.0 T 10 -153.0015915 -0.228109E-04 0.504E-03 0.08 2.0 T 11 -153.0015914 0.171694E-06 0.646E-03 0.08 1.6 T 12 -153.0015929 -0.156119E-05 0.204E-03 0.08 5.0 T 13 -153.0015933 -0.335496E-06 0.521E-04 0.08 19.7 T 14 -153.0015933 -0.437132E-08 0.260E-04 0.08 39.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0416009 Eh change -0.1046052E-02 Eh gradient norm : 0.0091750 Eh/α predicted -0.9990656E-03 ( -4.49%) displ. norm : 0.4971041 α lambda -0.8583277E-03 maximum displ.: 0.2555834 α in ANC's #12, #10, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -153.0062505 -0.153006E+03 0.154E-01 0.09 0.0 T 2 -152.9172042 0.890463E-01 0.135E+00 0.04 1.0 T 3 -153.0030866 -0.858824E-01 0.432E-01 0.12 1.0 T 4 -153.0062794 -0.319282E-02 0.102E-01 0.09 1.0 T 5 -153.0064872 -0.207734E-03 0.627E-02 0.07 1.0 T 6 -153.0053074 0.117980E-02 0.133E-01 0.06 1.0 T 7 -153.0066194 -0.131200E-02 0.516E-02 0.07 1.0 T 8 -153.0066848 -0.654513E-04 0.391E-02 0.08 1.0 T 9 -153.0067698 -0.849655E-04 0.116E-02 0.08 1.0 T 10 -153.0067763 -0.657725E-05 0.233E-03 0.08 4.4 T 11 -153.0067750 0.130879E-05 0.568E-03 0.08 1.8 T 12 -153.0067764 -0.138866E-05 0.210E-03 0.08 4.9 T 13 -153.0067766 -0.130722E-06 0.503E-04 0.08 20.4 T 14 -153.0067766 -0.167522E-07 0.175E-04 0.08 58.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.042 sec * total energy : -151.0422178 Eh change -0.6168691E-03 Eh gradient norm : 0.0073947 Eh/α predicted -0.5352250E-03 ( -13.24%) displ. norm : 0.4153723 α lambda -0.5771554E-03 maximum displ.: 0.2146782 α in ANC's #12, #5, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -153.0114873 -0.153011E+03 0.104E-01 0.08 0.0 T 2 -153.0041871 0.730019E-02 0.384E-01 0.04 1.0 T 3 -153.0036194 0.567729E-03 0.447E-01 0.14 1.0 T 4 -153.0114911 -0.787167E-02 0.591E-02 0.08 1.0 T 5 -153.0103770 0.111403E-02 0.109E-01 0.06 1.0 T 6 -153.0115932 -0.121614E-02 0.582E-02 0.07 1.0 T 7 -153.0116859 -0.926916E-04 0.376E-02 0.08 1.0 T 8 -153.0116586 0.273123E-04 0.301E-02 0.08 1.0 T 9 -153.0116979 -0.393778E-04 0.109E-02 0.08 1.0 T 10 -153.0117021 -0.417550E-05 0.841E-03 0.08 1.2 T 11 -153.0117057 -0.356719E-05 0.148E-03 0.08 6.9 T 12 -153.0117055 0.171014E-06 0.247E-03 0.08 4.2 T 13 -153.0117057 -0.179580E-06 0.975E-04 0.08 10.5 T 14 -153.0117057 -0.323867E-07 0.176E-04 0.08 58.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.042 sec * total energy : -151.0426766 Eh change -0.4588284E-03 Eh gradient norm : 0.0057363 Eh/α predicted -0.3383675E-03 ( -26.25%) displ. norm : 0.4834281 α lambda -0.6374283E-03 maximum displ.: 0.2329001 α in ANC's #12, #9, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -153.0143722 -0.153014E+03 0.187E-01 0.06 0.0 T 2 -152.9921264 0.222458E-01 0.882E-01 0.21 1.0 T 3 -153.0044955 -0.123690E-01 0.389E-01 0.04 1.0 T 4 -153.0123609 -0.786539E-02 0.264E-01 0.11 1.0 T 5 -153.0145425 -0.218162E-02 0.150E-01 0.06 1.0 T 6 -153.0090483 0.549416E-02 0.387E-01 0.04 1.0 T 7 -153.0123165 -0.326815E-02 0.226E-01 0.05 1.0 T 8 -153.0142663 -0.194978E-02 0.134E-01 0.09 1.0 T 9 -153.0150479 -0.781600E-03 0.677E-02 0.09 1.0 T 10 -153.0151663 -0.118437E-03 0.274E-02 0.08 1.0 T 11 -153.0151875 -0.212278E-04 0.147E-02 0.08 1.0 T 12 -153.0151972 -0.964795E-05 0.320E-03 0.08 3.2 T 13 -153.0151977 -0.526353E-06 0.939E-04 0.08 10.9 T 14 -153.0151977 -0.527543E-07 0.729E-04 0.08 14.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.042 sec * total energy : -151.0431949 Eh change -0.5182288E-03 Eh gradient norm : 0.0060794 Eh/α predicted -0.3931996E-03 ( -24.13%) displ. norm : 0.5645412 α lambda -0.6557072E-03 maximum displ.: 0.2502960 α in ANC's #12, #9, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -153.0113061 -0.153011E+03 0.311E-01 0.05 0.0 T 2 -152.9516800 0.596261E-01 0.134E+00 0.41 1.0 T 3 -153.0101846 -0.585045E-01 0.503E-01 0.07 1.0 T 4 -153.0058621 0.432252E-02 0.433E-01 0.13 1.0 T 5 -153.0074669 -0.160484E-02 0.380E-01 0.05 1.0 T 6 -153.0113083 -0.384137E-02 0.237E-01 0.05 1.0 T 7 -153.0129993 -0.169100E-02 0.117E-01 0.06 1.0 T 8 -153.0140284 -0.102912E-02 0.680E-02 0.08 1.0 T 9 -153.0140425 -0.141278E-04 0.849E-02 0.08 1.0 T 10 -153.0143222 -0.279714E-03 0.169E-02 0.08 1.0 T 11 -153.0143288 -0.653550E-05 0.105E-02 0.08 1.0 T 12 -153.0143352 -0.648948E-05 0.990E-04 0.08 10.4 T 13 -153.0143352 0.177484E-07 0.877E-04 0.08 11.7 T 14 -153.0143353 -0.277800E-07 0.447E-04 0.08 23.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.042 sec * total energy : -151.0437388 Eh change -0.5439532E-03 Eh gradient norm : 0.0072313 Eh/α predicted -0.4323480E-03 ( -20.52%) displ. norm : 0.6038571 α lambda -0.6480136E-03 maximum displ.: 0.2616446 α in ANC's #9, #13, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -153.0073060 -0.153007E+03 0.390E-01 0.04 0.0 T 2 -152.9210778 0.862281E-01 0.164E+00 0.51 1.0 T 3 -153.0063950 -0.853172E-01 0.680E-01 0.10 1.0 T 4 -153.0002649 0.613012E-02 0.507E-01 0.14 1.0 T 5 -153.0076889 -0.742399E-02 0.285E-01 0.05 1.0 T 6 -153.0087373 -0.104840E-02 0.183E-01 0.04 1.0 T 7 -153.0118907 -0.315341E-02 0.768E-02 0.07 1.0 T 8 -153.0122526 -0.361942E-03 0.329E-02 0.07 1.0 T 9 -153.0120678 0.184842E-03 0.804E-02 0.08 1.0 T 10 -153.0123324 -0.264616E-03 0.575E-03 0.07 1.8 T 11 -153.0123320 0.376655E-06 0.623E-03 0.07 1.6 T 12 -153.0123345 -0.253254E-05 0.186E-03 0.07 5.5 T 13 -153.0123346 -0.306242E-07 0.900E-04 0.07 11.4 T 14 -153.0123346 -0.100032E-07 0.120E-03 0.07 8.5 T 15 -153.0123346 -0.522622E-07 0.725E-04 0.07 14.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.042 sec * total energy : -151.0442741 Eh change -0.5353265E-03 Eh gradient norm : 0.0076542 Eh/α predicted -0.4421582E-03 ( -17.40%) displ. norm : 0.6112826 α lambda -0.5869015E-03 maximum displ.: 0.2681391 α in ANC's #13, #9, #12, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -153.0027666 -0.153003E+03 0.423E-01 0.04 0.0 T 2 -152.8984226 0.104344E+00 0.180E+00 0.56 1.0 T 3 -152.9996927 -0.101270E+00 0.773E-01 0.12 1.0 T 4 -152.9947792 0.491344E-02 0.550E-01 0.13 1.0 T 5 -153.0050682 -0.102890E-01 0.263E-01 0.05 1.0 T 6 -153.0055227 -0.454480E-03 0.186E-01 0.04 1.0 T 7 -153.0088811 -0.335834E-02 0.563E-02 0.06 1.0 T 8 -153.0090004 -0.119299E-03 0.493E-02 0.07 1.0 T 9 -153.0090102 -0.979306E-05 0.582E-02 0.07 1.0 T 10 -153.0091537 -0.143584E-03 0.161E-02 0.06 1.0 T 11 -153.0091606 -0.681204E-05 0.799E-03 0.07 1.3 T 12 -153.0091631 -0.250790E-05 0.291E-03 0.07 3.5 T 13 -153.0091637 -0.606663E-06 0.111E-03 0.07 9.2 T 14 -153.0091637 -0.622804E-07 0.986E-04 0.07 10.4 T 15 -153.0091638 -0.358530E-07 0.666E-04 0.07 15.4 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0447535 Eh change -0.4793188E-03 Eh gradient norm : 0.0072060 Eh/α predicted -0.4031042E-03 ( -15.90%) displ. norm : 0.5630851 α lambda -0.5422981E-03 maximum displ.: 0.2635860 α in ANC's #13, #9, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -153.0059924 -0.153006E+03 0.361E-01 0.04 0.0 T 2 -152.9156867 0.903057E-01 0.164E+00 0.48 1.0 T 3 -153.0046534 -0.889667E-01 0.623E-01 0.09 1.0 T 4 -152.9984134 0.624000E-02 0.506E-01 0.12 1.0 T 5 -153.0072412 -0.882783E-02 0.255E-01 0.05 1.0 T 6 -153.0070841 0.157141E-03 0.178E-01 0.03 1.0 T 7 -153.0099984 -0.291433E-02 0.653E-02 0.06 1.0 T 8 -153.0103512 -0.352778E-03 0.450E-02 0.07 1.0 T 9 -153.0104003 -0.490691E-04 0.405E-02 0.07 1.0 T 10 -153.0104853 -0.850162E-04 0.474E-03 0.06 2.2 T 11 -153.0104748 0.104515E-04 0.163E-02 0.06 1.0 T 12 -153.0104852 -0.103568E-04 0.261E-03 0.06 3.9 T 13 -153.0104857 -0.470802E-06 0.689E-04 0.06 14.9 T 14 -153.0104856 0.264311E-07 0.105E-03 0.06 9.8 T 15 -153.0104857 -0.497901E-07 0.477E-04 0.06 21.5 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0451723 Eh change -0.4188680E-03 Eh gradient norm : 0.0062517 Eh/α predicted -0.3571241E-03 ( -14.74%) displ. norm : 0.5240414 α lambda -0.4471929E-03 maximum displ.: 0.2532069 α in ANC's #13, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -153.0064631 -0.153006E+03 0.301E-01 0.04 0.0 T 2 -152.9280130 0.784502E-01 0.149E+00 0.40 1.0 T 3 -153.0058054 -0.777925E-01 0.487E-01 0.08 1.0 T 4 -153.0005396 0.526581E-02 0.442E-01 0.11 1.0 T 5 -153.0024758 -0.193613E-02 0.397E-01 0.03 1.0 T 6 -153.0090712 -0.659545E-02 0.998E-02 0.05 1.0 T 7 -153.0095010 -0.429817E-03 0.271E-02 0.06 1.0 T 8 -153.0090969 0.404182E-03 0.543E-02 0.06 1.0 T 9 -153.0093489 -0.252038E-03 0.680E-02 0.06 1.0 T 10 -153.0095798 -0.230878E-03 0.453E-03 0.06 2.3 T 11 -153.0095766 0.313803E-05 0.104E-02 0.06 1.0 T 12 -153.0095801 -0.349473E-05 0.450E-03 0.06 2.3 T 13 -153.0095814 -0.130648E-05 0.116E-03 0.06 8.8 T 14 -153.0095815 -0.284129E-07 0.264E-04 0.06 38.9 T 15 -153.0095815 0.948916E-09 0.157E-04 0.06 65.2 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0455111 Eh change -0.3387308E-03 Eh gradient norm : 0.0062744 Eh/α predicted -0.2850015E-03 ( -15.86%) displ. norm : 0.4405787 α lambda -0.4301881E-03 maximum displ.: 0.2212085 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -153.0147962 -0.153015E+03 0.147E-01 0.05 0.0 T 2 -152.9789004 0.358958E-01 0.984E-01 0.19 1.0 T 3 -153.0127553 -0.338549E-01 0.221E-01 0.05 1.0 T 4 -153.0135828 -0.827472E-03 0.182E-01 0.07 1.0 T 5 -153.0112178 0.236494E-02 0.252E-01 0.05 1.0 T 6 -153.0078471 0.337077E-02 0.396E-01 0.03 1.0 T 7 -153.0144366 -0.658950E-02 0.123E-01 0.05 1.0 T 8 -153.0148293 -0.392721E-03 0.102E-01 0.07 1.0 T 9 -153.0151765 -0.347213E-03 0.511E-02 0.06 1.0 T 10 -153.0152991 -0.122640E-03 0.132E-02 0.06 1.0 T 11 -153.0153025 -0.334035E-05 0.990E-03 0.06 1.0 T 12 -153.0153072 -0.468580E-05 0.171E-03 0.06 6.0 T 13 -153.0153073 -0.168275E-06 0.121E-03 0.06 8.5 T 14 -153.0153073 0.743179E-08 0.715E-04 0.06 14.4 T 15 -153.0153073 -0.230223E-07 0.398E-04 0.06 25.8 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0457995 Eh change -0.2884047E-03 Eh gradient norm : 0.0066333 Eh/α predicted -0.2568490E-03 ( -10.94%) displ. norm : 0.4552705 α lambda -0.3324594E-03 maximum displ.: 0.2301473 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -153.0124064 -0.153012E+03 0.175E-01 0.05 0.0 T 2 -152.9743513 0.380551E-01 0.108E+00 0.19 1.0 T 3 -153.0051328 -0.307814E-01 0.357E-01 0.05 1.0 T 4 -153.0111117 -0.597898E-02 0.214E-01 0.07 1.0 T 5 -153.0122211 -0.110934E-02 0.120E-01 0.05 1.0 T 6 -153.0076682 0.455286E-02 0.347E-01 0.03 1.0 T 7 -153.0115112 -0.384301E-02 0.185E-01 0.05 1.0 T 8 -153.0125369 -0.102571E-02 0.107E-01 0.06 1.0 T 9 -153.0130634 -0.526462E-03 0.262E-02 0.06 1.0 T 10 -153.0130879 -0.244986E-04 0.714E-03 0.06 1.4 T 11 -153.0130894 -0.153381E-05 0.364E-03 0.06 2.8 T 12 -153.0130888 0.644892E-06 0.508E-03 0.06 2.0 T 13 -153.0130900 -0.123618E-05 0.127E-03 0.06 8.1 T 14 -153.0130901 -0.111625E-06 0.232E-04 0.06 44.2 T 15 -153.0130901 -0.326065E-08 0.196E-04 0.06 52.3 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.042 sec * total energy : -151.0460382 Eh change -0.2387014E-03 Eh gradient norm : 0.0059822 Eh/α predicted -0.2006934E-03 ( -15.92%) displ. norm : 0.3488200 α lambda -0.2826945E-03 maximum displ.: 0.1594559 α in ANC's #13, #1, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -153.0141038 -0.153014E+03 0.785E-02 0.05 0.0 T 2 -153.0130141 0.108972E-02 0.181E-01 0.05 1.0 T 3 -153.0127869 0.227216E-03 0.124E-01 0.05 1.0 T 4 -153.0134992 -0.712380E-03 0.128E-01 0.05 1.0 T 5 -153.0130229 0.476363E-03 0.864E-02 0.05 1.0 T 6 -153.0141375 -0.111464E-02 0.307E-02 0.06 1.0 T 7 -153.0140116 0.125917E-03 0.496E-02 0.06 1.0 T 8 -153.0141590 -0.147369E-03 0.105E-02 0.05 1.0 T 9 -153.0141622 -0.323907E-05 0.214E-03 0.05 4.8 T 10 -153.0141606 0.156304E-05 0.658E-03 0.06 1.6 T 11 -153.0141624 -0.174784E-05 0.135E-03 0.05 7.6 T 12 -153.0141624 -0.619058E-07 0.316E-04 0.05 32.5 T 13 -153.0141624 0.281502E-07 0.762E-04 0.05 13.5 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.042 sec * total energy : -151.0462425 Eh change -0.2043384E-03 Eh gradient norm : 0.0052875 Eh/α predicted -0.1585471E-03 ( -22.41%) displ. norm : 0.3805640 α lambda -0.2475633E-03 maximum displ.: 0.1782904 α in ANC's #13, #1, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -153.0129816 -0.153013E+03 0.111E-01 0.05 0.0 T 2 -153.0040380 0.894361E-02 0.585E-01 0.09 1.0 T 3 -153.0020832 0.195478E-02 0.455E-01 0.05 1.0 T 4 -153.0126088 -0.105256E-01 0.909E-02 0.06 1.0 T 5 -153.0114487 0.116005E-02 0.107E-01 0.05 1.0 T 6 -153.0127712 -0.132249E-02 0.859E-02 0.05 1.0 T 7 -153.0130883 -0.317069E-03 0.334E-02 0.06 1.0 T 8 -153.0131293 -0.410001E-04 0.174E-02 0.05 1.0 T 9 -153.0131412 -0.119363E-04 0.571E-03 0.05 1.8 T 10 -153.0131419 -0.626633E-06 0.544E-03 0.05 1.9 T 11 -153.0131435 -0.160169E-05 0.196E-03 0.05 5.2 T 12 -153.0131435 -0.528518E-07 0.201E-03 0.05 5.1 T 13 -153.0131436 -0.117586E-06 0.954E-04 0.05 10.8 T 14 -153.0131437 -0.290604E-07 0.229E-04 0.05 44.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0464264 Eh change -0.1838585E-03 Eh gradient norm : 0.0053984 Eh/α predicted -0.1417093E-03 ( -22.92%) displ. norm : 0.3798682 α lambda -0.2387755E-03 maximum displ.: 0.1611654 α in ANC's #6, #1, #13, ... * RMSD in coord.: 0.7489084 α energy gain -0.2826945E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0006818198015565E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010152 0.010309 0.010447 0.010481 0.010677 0.010762 0.010930 0.011161 0.011429 0.011654 0.011976 Highest eigenvalues 2.222739 2.268994 2.269549 2.284307 2.294975 2.301837 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -153.0122367 -0.153012E+03 0.118E-01 0.05 0.0 T 2 -152.9994462 0.127905E-01 0.658E-01 0.09 1.0 T 3 -153.0001318 -0.685564E-03 0.463E-01 0.05 1.0 T 4 -153.0118594 -0.117276E-01 0.914E-02 0.05 1.0 T 5 -153.0110962 0.763137E-03 0.938E-02 0.05 1.0 T 6 -153.0116394 -0.543190E-03 0.128E-01 0.04 1.0 T 7 -153.0123987 -0.759261E-03 0.363E-02 0.05 1.0 T 8 -153.0122863 0.112348E-03 0.577E-02 0.06 1.0 T 9 -153.0124628 -0.176441E-03 0.349E-03 0.05 2.9 T 10 -153.0124615 0.125664E-05 0.663E-03 0.05 1.5 T 11 -153.0124641 -0.260075E-05 0.123E-03 0.05 8.3 T 12 -153.0124641 0.440859E-07 0.193E-03 0.05 5.3 T 13 -153.0124641 -0.673377E-07 0.996E-04 0.05 10.3 T 14 -153.0124641 -0.179804E-07 0.561E-04 0.05 18.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.042 sec * total energy : -151.0466065 Eh change -0.1801127E-03 Eh gradient norm : 0.0056335 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0734569 α lambda -0.9714156E-04 maximum displ.: 0.0348801 α in ANC's #4, #5, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -153.0135351 -0.153014E+03 0.217E-02 0.05 0.0 T 2 -153.0118306 0.170449E-02 0.207E-01 0.07 1.0 T 3 -153.0134920 -0.166145E-02 0.337E-02 0.05 1.0 T 4 -153.0135144 -0.223146E-04 0.224E-02 0.05 1.0 T 5 -153.0134109 0.103450E-03 0.463E-02 0.05 1.0 T 6 -153.0134585 -0.475387E-04 0.331E-02 0.05 1.0 T 7 -153.0135283 -0.698849E-04 0.168E-02 0.05 1.0 T 8 -153.0135437 -0.154031E-04 0.164E-03 0.05 6.2 T 9 -153.0135437 0.306748E-07 0.208E-03 0.05 4.9 T 10 -153.0135439 -0.212348E-06 0.255E-04 0.05 40.2 T 11 -153.0135439 -0.218716E-08 0.206E-04 0.05 49.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.042 sec * total energy : -151.0466974 Eh change -0.9092780E-04 Eh gradient norm : 0.0029719 Eh/α predicted -0.5399691E-04 ( -40.62%) displ. norm : 0.2329244 α lambda -0.2242060E-03 maximum displ.: 0.1129139 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -153.0145850 -0.153015E+03 0.752E-02 0.05 0.0 T 2 -152.9938555 0.207294E-01 0.713E-01 0.12 1.0 T 3 -153.0145030 -0.206474E-01 0.736E-02 0.05 1.0 T 4 -153.0144196 0.833696E-04 0.737E-02 0.06 1.0 T 5 -153.0134087 0.101091E-02 0.172E-01 0.04 1.0 T 6 -153.0141128 -0.704100E-03 0.803E-02 0.05 1.0 T 7 -153.0145775 -0.464649E-03 0.573E-02 0.05 1.0 T 8 -153.0146665 -0.890308E-04 0.370E-02 0.05 1.0 T 9 -153.0147326 -0.660978E-04 0.552E-03 0.05 1.9 T 10 -153.0147340 -0.140488E-05 0.192E-03 0.05 5.3 T 11 -153.0147342 -0.224759E-06 0.118E-03 0.05 8.7 T 12 -153.0147343 -0.820261E-07 0.392E-04 0.05 26.2 T 13 -153.0147343 0.180459E-07 0.579E-04 0.05 17.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.042 sec * total energy : -151.0468488 Eh change -0.1514091E-03 Eh gradient norm : 0.0034971 Eh/α predicted -0.1181867E-03 ( -21.94%) displ. norm : 0.1874772 α lambda -0.9933896E-04 maximum displ.: 0.0950745 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -153.0146204 -0.153015E+03 0.508E-02 0.05 0.0 T 2 -153.0031728 0.114476E-01 0.526E-01 0.09 1.0 T 3 -153.0145652 -0.113923E-01 0.492E-02 0.05 1.0 T 4 -153.0144307 0.134413E-03 0.523E-02 0.05 1.0 T 5 -153.0139074 0.523320E-03 0.832E-02 0.05 1.0 T 6 -153.0145215 -0.614053E-03 0.544E-02 0.05 1.0 T 7 -153.0145721 -0.506757E-04 0.460E-02 0.05 1.0 T 8 -153.0146849 -0.112728E-03 0.582E-03 0.05 1.8 T 9 -153.0146855 -0.588515E-06 0.397E-03 0.05 2.6 T 10 -153.0146865 -0.101330E-05 0.972E-04 0.05 10.6 T 11 -153.0146864 0.592354E-07 0.138E-03 0.05 7.4 T 12 -153.0146865 -0.113688E-06 0.182E-04 0.05 56.3 T 13 -153.0146865 0.177562E-08 0.193E-04 0.05 53.0 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.042 sec * total energy : -151.0469312 Eh change -0.8237010E-04 Eh gradient norm : 0.0048580 Eh/α predicted -0.5141539E-04 ( -37.58%) displ. norm : 0.2615262 α lambda -0.1391328E-03 maximum displ.: 0.1362820 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -153.0142154 -0.153014E+03 0.528E-02 0.05 0.0 T 2 -153.0085625 0.565298E-02 0.376E-01 0.07 1.0 T 3 -153.0133888 -0.482629E-02 0.123E-01 0.05 1.0 T 4 -153.0136640 -0.275210E-03 0.601E-02 0.05 1.0 T 5 -153.0136498 0.142007E-04 0.665E-02 0.05 1.0 T 6 -153.0142526 -0.602824E-03 0.164E-02 0.05 1.0 T 7 -153.0142514 0.120643E-05 0.145E-02 0.05 1.0 T 8 -153.0142445 0.685345E-05 0.186E-02 0.05 1.0 T 9 -153.0142610 -0.164798E-04 0.683E-03 0.05 1.5 T 10 -153.0142634 -0.238115E-05 0.241E-03 0.05 4.3 T 11 -153.0142636 -0.155456E-06 0.161E-03 0.05 6.4 T 12 -153.0142636 -0.181915E-07 0.951E-04 0.05 10.8 T 13 -153.0142636 -0.496673E-07 0.153E-04 0.05 67.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.042 sec * total energy : -151.0470519 Eh change -0.1207235E-03 Eh gradient norm : 0.0044097 Eh/α predicted -0.7432523E-04 ( -38.43%) displ. norm : 0.4141389 α lambda -0.2093544E-03 maximum displ.: 0.2166954 α in ANC's #6, #4, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -153.0132858 -0.153013E+03 0.741E-02 0.05 0.0 T 2 -153.0113225 0.196331E-02 0.187E-01 0.05 1.0 T 3 -153.0114450 -0.122533E-03 0.204E-01 0.04 1.0 T 4 -153.0121572 -0.712210E-03 0.138E-01 0.06 1.0 T 5 -153.0106050 0.155223E-02 0.150E-01 0.04 1.0 T 6 -153.0133447 -0.273971E-02 0.302E-02 0.05 1.0 T 7 -153.0132627 0.819691E-04 0.403E-02 0.05 1.0 T 8 -153.0133529 -0.902173E-04 0.220E-02 0.05 1.0 T 9 -153.0133750 -0.220347E-04 0.425E-03 0.05 2.4 T 10 -153.0133743 0.706574E-06 0.657E-03 0.05 1.6 T 11 -153.0133758 -0.154778E-05 0.170E-03 0.05 6.0 T 12 -153.0133758 0.809706E-09 0.167E-03 0.05 6.1 T 13 -153.0133759 -0.124976E-06 0.418E-04 0.05 24.6 T 14 -153.0133759 -0.327307E-08 0.364E-04 0.05 28.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.042 sec * total energy : -151.0472222 Eh change -0.1703020E-03 Eh gradient norm : 0.0032585 Eh/α predicted -0.1226422E-03 ( -27.99%) displ. norm : 0.4701438 α lambda -0.1951558E-03 maximum displ.: 0.2481997 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -153.0123264 -0.153012E+03 0.887E-02 0.05 0.0 T 2 -153.0006513 0.116751E-01 0.414E-01 0.05 1.0 T 3 -153.0065400 -0.588868E-02 0.387E-01 0.07 1.0 T 4 -153.0108202 -0.428022E-02 0.107E-01 0.04 1.0 T 5 -153.0111686 -0.348423E-03 0.933E-02 0.04 1.0 T 6 -153.0119905 -0.821889E-03 0.961E-02 0.05 1.0 T 7 -153.0124012 -0.410671E-03 0.393E-02 0.05 1.0 T 8 -153.0124786 -0.774132E-04 0.163E-02 0.05 1.0 T 9 -153.0124862 -0.755984E-05 0.129E-02 0.05 1.0 T 10 -153.0124947 -0.852954E-05 0.665E-03 0.05 1.5 T 11 -153.0124968 -0.207446E-05 0.129E-03 0.05 8.0 T 12 -153.0124966 0.137307E-06 0.210E-03 0.05 4.9 T 13 -153.0124968 -0.192647E-06 0.768E-04 0.05 13.4 T 14 -153.0124969 -0.259272E-07 0.443E-04 0.05 23.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0473731 Eh change -0.1508702E-03 Eh gradient norm : 0.0036587 Eh/α predicted -0.1191466E-03 ( -21.03%) displ. norm : 0.4201404 α lambda -0.1565786E-03 maximum displ.: 0.2222661 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -153.0124703 -0.153012E+03 0.835E-02 0.05 0.0 T 2 -152.9937661 0.187043E-01 0.556E-01 0.05 1.0 T 3 -153.0085694 -0.148033E-01 0.322E-01 0.07 1.0 T 4 -153.0113226 -0.275329E-02 0.868E-02 0.04 1.0 T 5 -153.0115167 -0.194054E-03 0.835E-02 0.04 1.0 T 6 -153.0125569 -0.104020E-02 0.416E-02 0.05 1.0 T 7 -153.0125936 -0.366713E-04 0.272E-02 0.05 1.0 T 8 -153.0126124 -0.188497E-04 0.185E-02 0.05 1.0 T 9 -153.0126226 -0.102161E-04 0.141E-02 0.05 1.0 T 10 -153.0126340 -0.113415E-04 0.544E-03 0.05 1.9 T 11 -153.0126355 -0.152308E-05 0.150E-03 0.05 6.8 T 12 -153.0126354 0.127079E-06 0.212E-03 0.05 4.8 T 13 -153.0126356 -0.262092E-06 0.228E-04 0.05 45.0 T 14 -153.0126356 0.313270E-08 0.288E-04 0.05 35.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0474986 Eh change -0.1255006E-03 Eh gradient norm : 0.0041642 Eh/α predicted -0.9211492E-04 ( -26.60%) displ. norm : 0.4410432 α lambda -0.1734025E-03 maximum displ.: 0.2327922 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -153.0133095 -0.153013E+03 0.944E-02 0.05 0.0 T 2 -152.9856711 0.276384E-01 0.703E-01 0.06 1.0 T 3 -153.0080067 -0.223356E-01 0.367E-01 0.07 1.0 T 4 -153.0120408 -0.403404E-02 0.905E-02 0.04 1.0 T 5 -153.0122372 -0.196475E-03 0.876E-02 0.04 1.0 T 6 -153.0134217 -0.118445E-02 0.469E-02 0.05 1.0 T 7 -153.0134296 -0.794545E-05 0.376E-02 0.04 1.0 T 8 -153.0134753 -0.456628E-04 0.239E-02 0.05 1.0 T 9 -153.0135008 -0.255056E-04 0.134E-02 0.04 1.0 T 10 -153.0135116 -0.108435E-04 0.470E-03 0.05 2.2 T 11 -153.0135130 -0.131901E-05 0.914E-04 0.05 11.2 T 12 -153.0135125 0.478272E-06 0.290E-03 0.05 3.5 T 13 -153.0135130 -0.482369E-06 0.886E-04 0.05 11.6 T 14 -153.0135130 -0.186206E-07 0.536E-04 0.05 19.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.042 sec * total energy : -151.0476357 Eh change -0.1371187E-03 Eh gradient norm : 0.0041392 Eh/α predicted -0.1035681E-03 ( -24.47%) displ. norm : 0.4217347 α lambda -0.1590629E-03 maximum displ.: 0.2180015 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -153.0139679 -0.153014E+03 0.826E-02 0.04 0.0 T 2 -153.0101440 0.382394E-02 0.264E-01 0.03 1.0 T 3 -153.0065912 0.355276E-02 0.378E-01 0.08 1.0 T 4 -153.0128206 -0.622937E-02 0.819E-02 0.04 1.0 T 5 -153.0129010 -0.803672E-04 0.806E-02 0.03 1.0 T 6 -153.0134115 -0.510514E-03 0.113E-01 0.03 1.0 T 7 -153.0139682 -0.556759E-03 0.365E-02 0.04 1.0 T 8 -153.0138902 0.780260E-04 0.526E-02 0.05 1.0 T 9 -153.0140500 -0.159814E-03 0.306E-03 0.04 3.4 T 10 -153.0140495 0.475303E-06 0.381E-03 0.04 2.7 T 11 -153.0140495 0.735634E-07 0.405E-03 0.04 2.5 T 12 -153.0140503 -0.862558E-06 0.892E-04 0.04 11.5 T 13 -153.0140504 -0.282342E-07 0.383E-04 0.04 26.8 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.042 sec * total energy : -151.0477546 Eh change -0.1189170E-03 Eh gradient norm : 0.0035746 Eh/α predicted -0.9368190E-04 ( -21.22%) displ. norm : 0.3451264 α lambda -0.1106881E-03 maximum displ.: 0.1734566 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -153.0138021 -0.153014E+03 0.675E-02 0.04 0.0 T 2 -153.0074221 0.638001E-02 0.397E-01 0.07 1.0 T 3 -153.0120358 -0.461369E-02 0.215E-01 0.03 1.0 T 4 -153.0130394 -0.100364E-02 0.972E-02 0.05 1.0 T 5 -153.0119333 0.110613E-02 0.117E-01 0.02 1.0 T 6 -153.0127253 -0.791977E-03 0.142E-01 0.03 1.0 T 7 -153.0137555 -0.103020E-02 0.482E-02 0.04 1.0 T 8 -153.0138196 -0.641454E-04 0.293E-02 0.04 1.0 T 9 -153.0138693 -0.497168E-04 0.564E-03 0.04 1.8 T 10 -153.0138716 -0.229418E-05 0.202E-03 0.04 5.1 T 11 -153.0138710 0.654508E-06 0.397E-03 0.04 2.6 T 12 -153.0138718 -0.797597E-06 0.507E-04 0.04 20.3 T 13 -153.0138718 -0.973213E-08 0.304E-04 0.04 33.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.042 sec * total energy : -151.0478346 Eh change -0.7996863E-04 Eh gradient norm : 0.0029285 Eh/α predicted -0.6193779E-04 ( -22.55%) displ. norm : 0.2547392 α lambda -0.6805751E-04 maximum displ.: 0.1197615 α in ANC's #6, #7, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -153.0136479 -0.153014E+03 0.554E-02 0.03 0.0 T 2 -152.9992671 0.143808E-01 0.564E-01 0.10 1.0 T 3 -153.0135228 -0.142557E-01 0.975E-02 0.04 1.0 T 4 -153.0132864 0.236367E-03 0.819E-02 0.05 1.0 T 5 -153.0110493 0.223706E-02 0.185E-01 0.02 1.0 T 6 -153.0120967 -0.104741E-02 0.166E-01 0.03 1.0 T 7 -153.0135050 -0.140822E-02 0.798E-02 0.04 1.0 T 8 -153.0136415 -0.136560E-03 0.445E-02 0.04 1.0 T 9 -153.0137391 -0.976195E-04 0.986E-03 0.04 1.0 T 10 -153.0137447 -0.556769E-05 0.171E-03 0.04 6.0 T 11 -153.0137449 -0.154233E-06 0.154E-03 0.04 6.7 T 12 -153.0137448 0.527033E-07 0.146E-03 0.04 7.0 T 13 -153.0137450 -0.166145E-06 0.284E-04 0.04 36.1 T 14 -153.0137450 -0.465380E-08 0.211E-04 0.04 48.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0478816 Eh change -0.4702730E-04 Eh gradient norm : 0.0022276 Eh/α predicted -0.3624056E-04 ( -22.94%) displ. norm : 0.1713160 α lambda -0.3787813E-04 maximum displ.: 0.0740905 α in ANC's #6, #12, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -153.0134625 -0.153013E+03 0.357E-02 0.03 0.0 T 2 -153.0051423 0.832016E-02 0.426E-01 0.08 1.0 T 3 -153.0132512 -0.810883E-02 0.796E-02 0.04 1.0 T 4 -153.0133092 -0.580061E-04 0.489E-02 0.04 1.0 T 5 -153.0125604 0.748800E-03 0.978E-02 0.02 1.0 T 6 -153.0129630 -0.402571E-03 0.971E-02 0.03 1.0 T 7 -153.0134208 -0.457845E-03 0.432E-02 0.04 1.0 T 8 -153.0134935 -0.727274E-04 0.171E-02 0.04 1.0 T 9 -153.0135117 -0.181503E-04 0.216E-03 0.04 4.7 T 10 -153.0135114 0.263906E-06 0.284E-03 0.04 3.6 T 11 -153.0135118 -0.412682E-06 0.125E-03 0.04 8.2 T 12 -153.0135119 -0.801051E-07 0.349E-04 0.04 29.4 T 13 -153.0135119 -0.198156E-08 0.284E-04 0.04 36.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.042 sec * total energy : -151.0479090 Eh change -0.2736213E-04 Eh gradient norm : 0.0016248 Eh/α predicted -0.1949964E-04 ( -28.73%) displ. norm : 0.2053341 α lambda -0.3031162E-04 maximum displ.: 0.0846033 α in ANC's #12, #1, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -153.0138801 -0.153014E+03 0.336E-02 0.03 0.0 T 2 -153.0077953 0.608477E-02 0.352E-01 0.07 1.0 T 3 -153.0131506 -0.535532E-02 0.117E-01 0.05 1.0 T 4 -153.0135044 -0.353839E-03 0.491E-02 0.04 1.0 T 5 -153.0124758 0.102868E-02 0.134E-01 0.02 1.0 T 6 -153.0134164 -0.940655E-03 0.899E-02 0.03 1.0 T 7 -153.0137942 -0.377798E-03 0.481E-02 0.04 1.0 T 8 -153.0139194 -0.125194E-03 0.547E-03 0.04 1.9 T 9 -153.0139189 0.503990E-06 0.465E-03 0.04 2.2 T 10 -153.0139199 -0.972234E-06 0.125E-03 0.04 8.2 T 11 -153.0139196 0.241517E-06 0.248E-03 0.04 4.1 T 12 -153.0139200 -0.326837E-06 0.332E-04 0.04 30.9 T 13 -153.0139200 -0.654057E-08 0.228E-04 0.04 45.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.042 sec * total energy : -151.0479361 Eh change -0.2711020E-04 Eh gradient norm : 0.0021854 Eh/α predicted -0.1544594E-04 ( -43.03%) displ. norm : 0.0808703 α lambda -0.1842544E-04 maximum displ.: 0.0307593 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -153.0135238 -0.153014E+03 0.209E-02 0.04 0.0 T 2 -153.0107763 0.274746E-02 0.231E-01 0.01 1.0 T 3 -153.0134072 -0.263088E-02 0.475E-02 0.04 1.0 T 4 -153.0134020 0.525571E-05 0.262E-02 0.04 1.0 T 5 -153.0134086 -0.662883E-05 0.380E-02 0.03 1.0 T 6 -153.0135353 -0.126702E-03 0.615E-03 0.04 1.7 T 7 -153.0135342 0.110281E-05 0.742E-03 0.04 1.4 T 8 -153.0135361 -0.188550E-05 0.426E-03 0.04 2.4 T 9 -153.0135366 -0.538565E-06 0.268E-03 0.04 3.8 T 10 -153.0135371 -0.470289E-06 0.299E-04 0.04 34.3 T 11 -153.0135370 0.660068E-07 0.115E-03 0.04 8.9 T 12 -153.0135371 -0.688777E-07 0.848E-05 0.04 121.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.042 sec * total energy : -151.0479522 Eh change -0.1614281E-04 Eh gradient norm : 0.0019713 Eh/α predicted -0.9277067E-05 ( -42.53%) displ. norm : 0.3167280 α lambda -0.5123785E-04 maximum displ.: 0.1329300 α in ANC's #8, #1, #12, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -153.0138856 -0.153014E+03 0.932E-02 0.05 0.0 T 2 -152.9593149 0.545707E-01 0.105E+00 0.08 1.0 T 3 -153.0125666 -0.532517E-01 0.163E-01 0.05 1.0 T 4 -153.0112112 0.135536E-02 0.150E-01 0.03 1.0 T 5 -153.0111021 0.109137E-03 0.189E-01 0.01 1.0 T 6 -153.0137591 -0.265701E-02 0.930E-02 0.05 1.0 T 7 -153.0140442 -0.285107E-03 0.425E-02 0.04 1.0 T 8 -153.0141516 -0.107401E-03 0.128E-02 0.04 1.0 T 9 -153.0141552 -0.358785E-05 0.829E-03 0.04 1.2 T 10 -153.0141577 -0.256383E-05 0.496E-03 0.04 2.1 T 11 -153.0141576 0.136669E-06 0.446E-03 0.04 2.3 T 12 -153.0141588 -0.123350E-05 0.572E-04 0.04 17.9 T 13 -153.0141588 0.409432E-07 0.125E-03 0.04 8.2 T 14 -153.0141588 -0.425139E-07 0.563E-04 0.04 18.2 T 15 -153.0141588 -0.189017E-07 0.125E-04 0.04 81.9 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.042 sec * total energy : -151.0479950 Eh change -0.4279090E-04 Eh gradient norm : 0.0023911 Eh/α predicted -0.2676500E-04 ( -37.45%) displ. norm : 0.1406421 α lambda -0.2028986E-04 maximum displ.: 0.0587835 α in ANC's #5, #1, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -153.0130566 -0.153013E+03 0.321E-02 0.04 0.0 T 2 -153.0110870 0.196955E-02 0.189E-01 0.02 1.0 T 3 -153.0121370 -0.104995E-02 0.138E-01 0.05 1.0 T 4 -153.0127380 -0.601046E-03 0.422E-02 0.04 1.0 T 5 -153.0128126 -0.746065E-04 0.448E-02 0.03 1.0 T 6 -153.0130564 -0.243815E-03 0.220E-02 0.04 1.0 T 7 -153.0130596 -0.315548E-05 0.150E-02 0.04 1.0 T 8 -153.0130571 0.245806E-05 0.168E-02 0.04 1.0 T 9 -153.0130727 -0.155279E-04 0.332E-03 0.04 3.1 T 10 -153.0130734 -0.765816E-06 0.733E-04 0.04 14.0 T 11 -153.0130734 0.299100E-07 0.111E-03 0.04 9.2 T 12 -153.0130734 -0.155445E-07 0.740E-04 0.04 13.9 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.042 sec * total energy : -151.0480128 Eh change -0.1775135E-04 Eh gradient norm : 0.0019997 Eh/α predicted -0.1034734E-04 ( -41.71%) displ. norm : 0.3832954 α lambda -0.5055491E-04 maximum displ.: 0.1663198 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -153.0119851 -0.153012E+03 0.922E-02 0.05 0.0 T 2 -152.9941253 0.178598E-01 0.604E-01 0.03 1.0 T 3 -153.0056930 -0.115676E-01 0.352E-01 0.08 1.0 T 4 -153.0098852 -0.419227E-02 0.121E-01 0.03 1.0 T 5 -153.0095431 0.342114E-03 0.147E-01 0.03 1.0 T 6 -153.0120314 -0.248825E-02 0.552E-02 0.05 1.0 T 7 -153.0121156 -0.842548E-04 0.115E-02 0.04 1.0 T 8 -153.0120314 0.842652E-04 0.400E-02 0.05 1.0 T 9 -153.0121219 -0.905259E-04 0.894E-03 0.04 1.1 T 10 -153.0121264 -0.447303E-05 0.317E-03 0.05 3.2 T 11 -153.0121269 -0.498019E-06 0.263E-03 0.05 3.9 T 12 -153.0121268 0.327500E-07 0.246E-03 0.05 4.2 T 13 -153.0121271 -0.249098E-06 0.668E-04 0.05 15.4 T 14 -153.0121271 -0.159200E-07 0.128E-04 0.05 80.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0480718 Eh change -0.5905484E-04 Eh gradient norm : 0.0025104 Eh/α predicted -0.2693065E-04 ( -54.40%) displ. norm : 0.3512207 α lambda -0.6146375E-04 maximum displ.: 0.1519479 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -153.0111445 -0.153011E+03 0.780E-02 0.05 0.0 T 2 -153.0077992 0.334537E-02 0.257E-01 0.03 1.0 T 3 -153.0074205 0.378711E-03 0.260E-01 0.07 1.0 T 4 -153.0088036 -0.138315E-02 0.166E-01 0.03 1.0 T 5 -153.0090597 -0.256062E-03 0.134E-01 0.04 1.0 T 6 -153.0110475 -0.198785E-02 0.635E-02 0.06 1.0 T 7 -153.0112056 -0.158074E-03 0.949E-03 0.05 1.1 T 8 -153.0111714 0.342183E-04 0.280E-02 0.05 1.0 T 9 -153.0112142 -0.427950E-04 0.640E-03 0.05 1.6 T 10 -153.0112164 -0.220762E-05 0.262E-03 0.05 3.9 T 11 -153.0112167 -0.270174E-06 0.214E-03 0.05 4.8 T 12 -153.0112168 -0.187134E-06 0.524E-04 0.05 19.6 T 13 -153.0112169 -0.377781E-08 0.415E-04 0.05 24.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.042 sec * total energy : -151.0481292 Eh change -0.5740782E-04 Eh gradient norm : 0.0038163 Eh/α predicted -0.3452620E-04 ( -39.86%) displ. norm : 0.5294985 α lambda -0.1180656E-03 maximum displ.: 0.2416763 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -153.0102441 -0.153010E+03 0.115E-01 0.06 0.0 T 2 -153.0081515 0.209260E-02 0.214E-01 0.06 1.0 T 3 -153.0024096 0.574187E-02 0.350E-01 0.02 1.0 T 4 -153.0098210 -0.741142E-02 0.121E-01 0.07 1.0 T 5 -153.0002061 0.961489E-02 0.343E-01 0.04 1.0 T 6 -153.0098838 -0.967771E-02 0.763E-02 0.06 1.0 T 7 -153.0103518 -0.467963E-03 0.178E-02 0.06 1.0 T 8 -153.0102788 0.730259E-04 0.384E-02 0.06 1.0 T 9 -153.0103577 -0.788701E-04 0.854E-03 0.06 1.2 T 10 -153.0103633 -0.568332E-05 0.209E-03 0.06 4.9 T 11 -153.0103625 0.832640E-06 0.420E-03 0.06 2.4 T 12 -153.0103635 -0.956609E-06 0.891E-04 0.06 11.5 T 13 -153.0103635 -0.320942E-07 0.577E-04 0.06 17.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.042 sec * total energy : -151.0482396 Eh change -0.1103453E-03 Eh gradient norm : 0.0056446 Eh/α predicted -0.7558442E-04 ( -31.50%) displ. norm : 0.6282532 α lambda -0.1754447E-03 maximum displ.: 0.3066992 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -153.0092788 -0.153009E+03 0.132E-01 0.07 0.0 T 2 -153.0015904 0.768843E-02 0.344E-01 0.11 1.0 T 3 -152.9924444 0.914598E-02 0.687E-01 0.03 1.0 T 4 -153.0090195 -0.165751E-01 0.101E-01 0.06 1.0 T 5 -153.0071212 0.189832E-02 0.212E-01 0.05 1.0 T 6 -153.0092527 -0.213150E-02 0.444E-02 0.07 1.0 T 7 -153.0091186 0.134053E-03 0.532E-02 0.07 1.0 T 8 -153.0092738 -0.155167E-03 0.539E-02 0.08 1.0 T 9 -153.0094430 -0.169181E-03 0.115E-02 0.07 1.0 T 10 -153.0094528 -0.984705E-05 0.299E-03 0.07 3.4 T 11 -153.0094529 -0.797787E-07 0.211E-03 0.07 4.9 T 12 -153.0094530 -0.131924E-06 0.901E-04 0.07 11.4 T 13 -153.0094530 0.601833E-07 0.137E-03 0.07 7.5 T 14 -153.0094530 -0.703975E-07 0.509E-04 0.07 20.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.042 sec * total energy : -151.0483916 Eh change -0.1520310E-03 Eh gradient norm : 0.0074328 Eh/α predicted -0.1223514E-03 ( -19.52%) displ. norm : 0.5262628 α lambda -0.2011120E-03 maximum displ.: 0.2812887 α in ANC's #8, #1, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -153.0109426 -0.153011E+03 0.104E-01 0.07 0.0 T 2 -153.0047923 0.615025E-02 0.295E-01 0.11 1.0 T 3 -153.0040456 0.746667E-03 0.456E-01 0.04 1.0 T 4 -153.0104047 -0.635901E-02 0.109E-01 0.07 1.0 T 5 -153.0053283 0.507637E-02 0.269E-01 0.03 1.0 T 6 -153.0109814 -0.565311E-02 0.282E-02 0.08 1.0 T 7 -153.0109017 0.796986E-04 0.607E-02 0.08 1.0 T 8 -153.0110666 -0.164920E-03 0.162E-02 0.08 1.0 T 9 -153.0110675 -0.900731E-06 0.113E-02 0.07 1.0 T 10 -153.0110772 -0.971350E-05 0.276E-03 0.08 3.7 T 11 -153.0110775 -0.312378E-06 0.163E-03 0.08 6.3 T 12 -153.0110775 0.777629E-08 0.174E-03 0.07 5.9 T 13 -153.0110776 -0.109844E-06 0.597E-04 0.08 17.2 T 14 -153.0110777 -0.194087E-07 0.301E-04 0.08 34.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0485540 Eh change -0.1623624E-03 Eh gradient norm : 0.0075873 Eh/α predicted -0.1284103E-03 ( -20.91%) displ. norm : 0.4466443 α lambda -0.2039987E-03 maximum displ.: 0.2442763 α in ANC's #8, #5, #2, ... * RMSD in coord.: 0.6081520 α energy gain -0.2127606E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9998220462892782E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010179 0.010319 0.010447 0.010703 0.010780 0.010939 0.010969 0.011129 0.011280 0.011597 0.011933 Highest eigenvalues 2.215309 2.266461 2.269807 2.286231 2.288699 2.302942 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -153.0118040 -0.153012E+03 0.882E-02 0.08 0.0 T 2 -153.0071292 0.467488E-02 0.260E-01 0.10 1.0 T 3 -153.0077766 -0.647403E-03 0.337E-01 0.05 1.0 T 4 -153.0114049 -0.362837E-02 0.936E-02 0.08 1.0 T 5 -153.0091817 0.222326E-02 0.197E-01 0.05 1.0 T 6 -153.0118093 -0.262767E-02 0.397E-02 0.09 1.0 T 7 -153.0119075 -0.981637E-04 0.234E-02 0.08 1.0 T 8 -153.0119249 -0.174317E-04 0.527E-03 0.08 1.9 T 9 -153.0119226 0.231001E-05 0.448E-03 0.08 2.3 T 10 -153.0119249 -0.227080E-05 0.220E-03 0.08 4.7 T 11 -153.0119250 -0.144608E-06 0.177E-03 0.08 5.8 T 12 -153.0119250 0.730840E-07 0.228E-03 0.08 4.5 T 13 -153.0119252 -0.280520E-06 0.353E-04 0.08 29.1 T 14 -153.0119252 0.228101E-08 0.275E-04 0.08 37.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0487156 Eh change -0.1616083E-03 Eh gradient norm : 0.0056945 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0577869 α lambda -0.7572198E-04 maximum displ.: 0.0233559 α in ANC's #5, #26, #30, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -153.0130002 -0.153013E+03 0.192E-02 0.08 0.0 T 2 -153.0116526 0.134765E-02 0.168E-01 0.06 1.0 T 3 -153.0130049 -0.135236E-02 0.166E-02 0.08 1.0 T 4 -153.0129994 0.554433E-05 0.136E-02 0.08 1.0 T 5 -153.0129948 0.461458E-05 0.158E-02 0.08 1.0 T 6 -153.0129993 -0.456834E-05 0.134E-02 0.08 1.0 T 7 -153.0130085 -0.921491E-05 0.565E-03 0.08 1.8 T 8 -153.0130105 -0.192503E-05 0.196E-03 0.08 5.2 T 9 -153.0130107 -0.230188E-06 0.886E-04 0.08 11.6 T 10 -153.0130107 -0.453050E-07 0.558E-04 0.08 18.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -151.0487879 Eh change -0.7231646E-04 Eh gradient norm : 0.0032118 Eh/α predicted -0.4359704E-04 ( -39.71%) displ. norm : 0.1752356 α lambda -0.1642366E-03 maximum displ.: 0.0759885 α in ANC's #5, #26, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -153.0140995 -0.153014E+03 0.409E-02 0.09 0.0 T 2 -153.0121125 0.198697E-02 0.188E-01 0.05 1.0 T 3 -153.0137890 -0.167645E-02 0.955E-02 0.09 1.0 T 4 -153.0140824 -0.293404E-03 0.380E-02 0.09 1.0 T 5 -153.0140154 0.669579E-04 0.490E-02 0.09 1.0 T 6 -153.0140286 -0.132008E-04 0.420E-02 0.08 1.0 T 7 -153.0141377 -0.109085E-03 0.101E-02 0.08 1.0 T 8 -153.0141461 -0.835208E-05 0.475E-03 0.08 2.2 T 9 -153.0141467 -0.617168E-06 0.319E-03 0.08 3.2 T 10 -153.0141473 -0.565655E-06 0.174E-03 0.08 5.9 T 11 -153.0141474 -0.148443E-06 0.144E-03 0.08 7.1 T 12 -153.0141474 -0.402681E-07 0.100E-03 0.08 10.3 T 13 -153.0141475 -0.535083E-07 0.132E-04 0.08 77.7 T 14 -153.0141475 -0.221348E-09 0.693E-05 0.08 148.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.042 sec * total energy : -151.0488858 Eh change -0.9787677E-04 Eh gradient norm : 0.0027635 Eh/α predicted -0.8464067E-04 ( -13.52%) displ. norm : 0.0964489 α lambda -0.4123527E-04 maximum displ.: 0.0455509 α in ANC's #5, #26, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -153.0137655 -0.153014E+03 0.305E-02 0.08 0.0 T 2 -153.0115171 0.224839E-02 0.211E-01 0.10 1.0 T 3 -153.0136901 -0.217299E-02 0.544E-02 0.08 1.0 T 4 -153.0137785 -0.883571E-04 0.229E-02 0.09 1.0 T 5 -153.0137925 -0.140558E-04 0.192E-02 0.08 1.0 T 6 -153.0137287 0.637998E-04 0.334E-02 0.08 1.0 T 7 -153.0137967 -0.679987E-04 0.414E-03 0.08 2.5 T 8 -153.0137968 -0.713777E-07 0.454E-03 0.08 2.3 T 9 -153.0137987 -0.186159E-05 0.163E-03 0.08 6.3 T 10 -153.0137989 -0.206558E-06 0.503E-04 0.08 20.4 T 11 -153.0137989 -0.339730E-08 0.608E-04 0.08 16.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.042 sec * total energy : -151.0489180 Eh change -0.3219742E-04 Eh gradient norm : 0.0032949 Eh/α predicted -0.2080981E-04 ( -35.37%) displ. norm : 0.1923307 α lambda -0.7335828E-04 maximum displ.: 0.0877922 α in ANC's #5, #26, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -153.0125490 -0.153013E+03 0.721E-02 0.08 0.0 T 2 -152.9975830 0.149660E-01 0.539E-01 0.15 1.0 T 3 -153.0124027 -0.148197E-01 0.910E-02 0.07 1.0 T 4 -153.0126570 -0.254229E-03 0.602E-02 0.09 1.0 T 5 -153.0127668 -0.109839E-03 0.411E-02 0.09 1.0 T 6 -153.0121303 0.636507E-03 0.106E-01 0.08 1.0 T 7 -153.0127633 -0.632983E-03 0.169E-02 0.08 1.0 T 8 -153.0127620 0.124690E-05 0.248E-02 0.09 1.0 T 9 -153.0127957 -0.336954E-04 0.552E-03 0.09 1.9 T 10 -153.0127973 -0.154220E-05 0.134E-03 0.09 7.7 T 11 -153.0127973 -0.338846E-07 0.112E-03 0.09 9.1 T 12 -153.0127973 -0.133679E-08 0.122E-03 0.09 8.4 T 13 -153.0127973 -0.512724E-07 0.553E-04 0.09 18.5 T 14 -153.0127974 -0.182170E-07 0.161E-04 0.09 63.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.042 sec * total energy : -151.0489720 Eh change -0.5401061E-04 Eh gradient norm : 0.0029366 Eh/α predicted -0.3804831E-04 ( -29.55%) displ. norm : 0.2028294 α lambda -0.6443187E-04 maximum displ.: 0.0907416 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -153.0115021 -0.153012E+03 0.831E-02 0.09 0.0 T 2 -152.9900098 0.214923E-01 0.627E-01 0.18 1.0 T 3 -153.0115966 -0.215868E-01 0.797E-02 0.08 1.0 T 4 -153.0117253 -0.128767E-03 0.593E-02 0.10 1.0 T 5 -153.0117491 -0.237296E-04 0.715E-02 0.08 1.0 T 6 -153.0111084 0.640669E-03 0.110E-01 0.08 1.0 T 7 -153.0118689 -0.760523E-03 0.681E-03 0.09 1.5 T 8 -153.0118314 0.374991E-04 0.267E-02 0.09 1.0 T 9 -153.0118754 -0.440164E-04 0.354E-03 0.09 2.9 T 10 -153.0118761 -0.646616E-06 0.161E-03 0.09 6.4 T 11 -153.0118762 -0.110879E-06 0.119E-03 0.09 8.7 T 12 -153.0118762 -0.676354E-08 0.128E-03 0.09 8.0 T 13 -153.0118763 -0.550528E-07 0.522E-04 0.09 19.7 T 14 -153.0118763 -0.194788E-07 0.165E-04 0.09 62.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.042 sec * total energy : -151.0490181 Eh change -0.4614147E-04 Eh gradient norm : 0.0020375 Eh/α predicted -0.3354480E-04 ( -27.30%) displ. norm : 0.1853095 α lambda -0.4906622E-04 maximum displ.: 0.0776175 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -153.0112788 -0.153011E+03 0.710E-02 0.09 0.0 T 2 -152.9936892 0.175896E-01 0.558E-01 0.17 1.0 T 3 -153.0113270 -0.176378E-01 0.638E-02 0.08 1.0 T 4 -153.0115191 -0.192082E-03 0.415E-02 0.10 1.0 T 5 -153.0111695 0.349530E-03 0.915E-02 0.08 1.0 T 6 -153.0110976 0.719553E-04 0.832E-02 0.08 1.0 T 7 -153.0115542 -0.456633E-03 0.154E-02 0.09 1.0 T 8 -153.0115596 -0.536323E-05 0.114E-02 0.09 1.0 T 9 -153.0115661 -0.653707E-05 0.381E-03 0.09 2.7 T 10 -153.0115670 -0.874096E-06 0.130E-03 0.09 7.9 T 11 -153.0115671 -0.114546E-06 0.373E-04 0.09 27.5 T 12 -153.0115671 0.462104E-07 0.912E-04 0.09 11.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.042 sec * total energy : -151.0490539 Eh change -0.3577482E-04 Eh gradient norm : 0.0020500 Eh/α predicted -0.2538766E-04 ( -29.03%) displ. norm : 0.1695740 α lambda -0.4189531E-04 maximum displ.: 0.0642305 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -153.0115216 -0.153012E+03 0.564E-02 0.09 0.0 T 2 -152.9994735 0.120481E-01 0.448E-01 0.15 1.0 T 3 -153.0114962 -0.120226E-01 0.546E-02 0.09 1.0 T 4 -153.0116625 -0.166348E-03 0.338E-02 0.09 1.0 T 5 -153.0112834 0.379122E-03 0.812E-02 0.08 1.0 T 6 -153.0116980 -0.414621E-03 0.111E-02 0.09 1.0 T 7 -153.0116851 0.129224E-04 0.191E-02 0.10 1.0 T 8 -153.0117048 -0.197580E-04 0.350E-03 0.09 2.9 T 9 -153.0117048 0.831557E-08 0.359E-03 0.09 2.9 T 10 -153.0117055 -0.676657E-06 0.988E-04 0.09 10.4 T 11 -153.0117056 -0.625274E-07 0.456E-04 0.09 22.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.042 sec * total energy : -151.0490844 Eh change -0.3053793E-04 Eh gradient norm : 0.0023932 Eh/α predicted -0.2155388E-04 ( -29.42%) displ. norm : 0.1490570 α lambda -0.3266017E-04 maximum displ.: 0.0594060 α in ANC's #4, #7, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -153.0117758 -0.153012E+03 0.421E-02 0.09 0.0 T 2 -153.0068072 0.496862E-02 0.278E-01 0.13 1.0 T 3 -153.0117692 -0.496206E-02 0.630E-02 0.09 1.0 T 4 -153.0118207 -0.514674E-04 0.269E-02 0.09 1.0 T 5 -153.0117697 0.509851E-04 0.370E-02 0.09 1.0 T 6 -153.0118443 -0.745361E-04 0.103E-02 0.09 1.0 T 7 -153.0118505 -0.619460E-05 0.504E-03 0.10 2.0 T 8 -153.0118500 0.445528E-06 0.506E-03 0.09 2.0 T 9 -153.0118516 -0.163046E-05 0.950E-04 0.09 10.8 T 10 -153.0118516 -0.450453E-08 0.779E-04 0.09 13.2 T 11 -153.0118517 -0.101969E-07 0.844E-04 0.09 12.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491083 Eh change -0.2385089E-04 Eh gradient norm : 0.0020482 Eh/α predicted -0.1670611E-04 ( -29.96%) displ. norm : 0.1270754 α lambda -0.2383681E-04 maximum displ.: 0.0528828 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -153.0117211 -0.153012E+03 0.351E-02 0.10 0.0 T 2 -153.0098375 0.188362E-02 0.169E-01 0.11 1.0 T 3 -153.0115271 -0.168960E-02 0.956E-02 0.08 1.0 T 4 -153.0117264 -0.199355E-03 0.233E-02 0.09 1.0 T 5 -153.0117462 -0.197103E-04 0.206E-02 0.09 1.0 T 6 -153.0117520 -0.585767E-05 0.615E-03 0.10 1.7 T 7 -153.0117518 0.237970E-06 0.485E-03 0.09 2.1 T 8 -153.0117531 -0.134592E-05 0.180E-03 0.10 5.7 T 9 -153.0117532 -0.102252E-06 0.750E-04 0.10 13.7 T 10 -153.0117532 -0.928330E-08 0.312E-04 0.10 32.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491256 Eh change -0.1733483E-04 Eh gradient norm : 0.0013029 Eh/α predicted -0.1211144E-04 ( -30.13%) displ. norm : 0.1525232 α lambda -0.1588556E-04 maximum displ.: 0.0653507 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -153.0113464 -0.153011E+03 0.407E-02 0.10 0.0 T 2 -153.0105049 0.841525E-03 0.124E-01 0.11 1.0 T 3 -153.0101159 0.389012E-03 0.169E-01 0.08 1.0 T 4 -153.0113351 -0.121916E-02 0.262E-02 0.10 1.0 T 5 -153.0113468 -0.117361E-04 0.277E-02 0.10 1.0 T 6 -153.0113675 -0.207100E-04 0.668E-03 0.10 1.5 T 7 -153.0113629 0.460463E-05 0.101E-02 0.10 1.0 T 8 -153.0113699 -0.701061E-05 0.187E-03 0.10 5.5 T 9 -153.0113700 -0.114602E-06 0.986E-04 0.10 10.4 T 10 -153.0113700 0.408089E-07 0.103E-03 0.10 10.0 T 11 -153.0113700 -0.476541E-07 0.530E-04 0.10 19.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491401 Eh change -0.1449530E-04 Eh gradient norm : 0.0013885 Eh/α predicted -0.8029091E-05 ( -44.61%) displ. norm : 0.0687811 α lambda -0.7804416E-05 maximum displ.: 0.0291963 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -153.0113205 -0.153011E+03 0.144E-02 0.10 0.0 T 2 -153.0112735 0.469815E-04 0.354E-02 0.10 1.0 T 3 -153.0112046 0.689639E-04 0.487E-02 0.09 1.0 T 4 -153.0113203 -0.115713E-03 0.765E-03 0.10 1.3 T 5 -153.0113101 0.101846E-04 0.135E-02 0.10 1.0 T 6 -153.0113223 -0.121512E-04 0.191E-03 0.10 5.4 T 7 -153.0113214 0.912695E-06 0.397E-03 0.10 2.6 T 8 -153.0113224 -0.103514E-05 0.754E-04 0.10 13.6 T 9 -153.0113224 -0.348155E-07 0.266E-04 0.10 38.5 T 10 -153.0113224 0.147454E-07 0.482E-04 0.10 21.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491496 Eh change -0.9490706E-05 Eh gradient norm : 0.0011791 Eh/α predicted -0.3913887E-05 ( -58.76%) displ. norm : 0.1150868 α lambda -0.1133154E-04 maximum displ.: 0.0523455 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -153.0113563 -0.153011E+03 0.221E-02 0.10 0.0 T 2 -153.0113414 0.148551E-04 0.502E-02 0.10 1.0 T 3 -153.0113417 -0.283963E-06 0.183E-02 0.09 1.0 T 4 -153.0112724 0.693238E-04 0.432E-02 0.10 1.0 T 5 -153.0113164 -0.440027E-04 0.232E-02 0.10 1.0 T 6 -153.0113490 -0.325768E-04 0.111E-02 0.10 1.0 T 7 -153.0113580 -0.898335E-05 0.385E-03 0.10 2.7 T 8 -153.0113588 -0.831658E-06 0.713E-04 0.10 14.4 T 9 -153.0113588 0.647572E-08 0.513E-04 0.10 20.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491611 Eh change -0.1145354E-04 Eh gradient norm : 0.0007992 Eh/α predicted -0.5703220E-05 ( -50.21%) displ. norm : 0.0834484 α lambda -0.4741778E-05 maximum displ.: 0.0408898 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -153.0114477 -0.153011E+03 0.184E-02 0.10 0.0 T 2 -153.0113463 0.101391E-03 0.693E-02 0.09 1.0 T 3 -153.0113611 -0.148107E-04 0.439E-02 0.10 1.0 T 4 -153.0114366 -0.755079E-04 0.156E-02 0.10 1.0 T 5 -153.0113796 0.570670E-04 0.304E-02 0.10 1.0 T 6 -153.0114487 -0.691671E-04 0.576E-03 0.10 1.8 T 7 -153.0114487 0.302854E-07 0.443E-03 0.10 2.3 T 8 -153.0114501 -0.136825E-05 0.824E-04 0.10 12.5 T 9 -153.0114501 -0.102336E-07 0.434E-04 0.10 23.7 T 10 -153.0114501 -0.602452E-08 0.336E-04 0.10 30.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491664 Eh change -0.5333912E-05 Eh gradient norm : 0.0007187 Eh/α predicted -0.2380961E-05 ( -55.36%) displ. norm : 0.0861236 α lambda -0.4515329E-05 maximum displ.: 0.0437889 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -153.0115573 -0.153012E+03 0.195E-02 0.10 0.0 T 2 -153.0110281 0.529169E-03 0.114E-01 0.08 1.0 T 3 -153.0115183 -0.490147E-03 0.395E-02 0.10 1.0 T 4 -153.0115566 -0.383123E-04 0.113E-02 0.10 1.0 T 5 -153.0114879 0.686678E-04 0.313E-02 0.10 1.0 T 6 -153.0115622 -0.742742E-04 0.609E-03 0.10 1.7 T 7 -153.0115619 0.262928E-06 0.406E-03 0.10 2.5 T 8 -153.0115631 -0.118239E-05 0.746E-04 0.10 13.7 T 9 -153.0115631 -0.130877E-07 0.243E-04 0.10 42.2 T 10 -153.0115631 -0.108358E-08 0.160E-04 0.10 64.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491715 Eh change -0.5076509E-05 Eh gradient norm : 0.0006363 Eh/α predicted -0.2267061E-05 ( -55.34%) displ. norm : 0.0878270 α lambda -0.4162262E-05 maximum displ.: 0.0464354 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -153.0115944 -0.153012E+03 0.223E-02 0.10 0.0 T 2 -153.0109679 0.626493E-03 0.126E-01 0.08 1.0 T 3 -153.0115202 -0.552348E-03 0.496E-02 0.10 1.0 T 4 -153.0115954 -0.751661E-04 0.113E-02 0.10 1.0 T 5 -153.0115243 0.711416E-04 0.317E-02 0.10 1.0 T 6 -153.0116009 -0.766826E-04 0.552E-03 0.10 1.9 T 7 -153.0116008 0.127959E-06 0.346E-03 0.10 3.0 T 8 -153.0116015 -0.637202E-06 0.142E-03 0.10 7.2 T 9 -153.0116016 -0.103419E-06 0.286E-04 0.10 35.9 T 10 -153.0116015 0.137091E-07 0.490E-04 0.10 20.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -151.0491758 Eh change -0.4288366E-05 Eh gradient norm : 0.0005887 Eh/α predicted -0.2091899E-05 ( -51.22%) displ. norm : 0.0584434 α lambda -0.2442273E-05 maximum displ.: 0.0318360 α in ANC's #2, #3, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 58 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0310188 Eh -19.4646 kcal/mol total RMSD : 1.1474574 a0 0.6072 Å total power (kW/mol): -1.4041375 (step) -6.2775 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.973 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.547 sec ( 4.220%) ANC generation ... 0 min, 0.026 sec ( 0.199%) coordinate transformation ... 0 min, 0.004 sec ( 0.031%) single point calculation ... 0 min, 12.323 sec ( 94.990%) optimization log ... 0 min, 0.028 sec ( 0.216%) hessian update ... 0 min, 0.004 sec ( 0.034%) rational function ... 0 min, 0.021 sec ( 0.160%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -3.44686554009463 3.13942241846552 4.22173059809103 Mo -3.81930786362196 1.31471442565625 4.86646342545499 N -5.50143386120963 1.11240839339461 5.91084558792766 C -5.67058682919592 1.72019672206988 7.21262487416592 C -4.61634671297504 2.81712017687444 7.34512212547096 N -3.36571522158599 2.34121403171956 6.73963342732251 C -2.47885032657634 3.47187480334383 6.43279259681057 C -2.96732023944999 4.15038174407438 5.15554325565578 C -2.69424151712657 1.38527276238359 7.63014794894182 C -1.65621005443944 0.62271235529027 6.80519896238311 N -2.09215011490769 0.58799141929578 5.41920101292173 H -2.13740930540827 4.71318729588789 4.70647441174658 H -3.76546270212341 4.86931912117396 5.38822187261413 H -1.47219420512699 3.08225330082803 6.26161888092481 H -2.44849487071310 4.18285292039841 7.26697691226555 H -1.52979461590257 -0.39552527599550 7.19967008210616 H -0.67349156788641 1.11566181636145 6.86903566092961 H -3.44570318832593 0.68907941203513 8.00794410273511 H -2.22685026229242 1.89872360685631 8.47859144907648 H -6.67602854948901 2.15844213138622 7.30836590033457 H -5.56597238939552 0.97265461630078 8.01613908797790 H -4.95510012836666 3.69124891241697 6.78490086095127 H -4.46478535898388 3.09829338269622 8.39397928710315 C -3.57032100983808 3.68516216131750 2.89019661335688 C -4.45752663870556 4.94998609884014 2.79261139918557 C -5.84362004976390 4.79300035638639 3.42301423088148 O -6.78045050993873 4.37182827644136 2.42582985156092 C -7.68770769958907 3.46046541350227 2.72596412853681 N -7.78728532418577 2.97246589253210 3.95152601661350 C -8.66741992505688 1.98396262318489 4.13160227273093 N -9.46475500740846 1.44224885707693 3.26188690688016 C -9.46315375043464 1.99834056896475 2.02045206727534 C -10.34949253637400 1.54567315246250 1.02886480317227 C -10.34735367976060 2.18660132032774 -0.18989902557030 C -9.47824183769601 3.26366427168050 -0.38650860568860 N -8.62639822493841 3.69809533297623 0.51824956538585 C -8.60094180183768 3.06728803566865 1.69821316427128 C -0.97689777444780 0.21455446594724 4.57518987551417 C -1.43299942810034 -0.05580963211106 3.14884084529196 C -2.32527893690514 -1.30440306580532 3.11639701001577 O -3.21517894980773 -1.30549730475920 2.01670194148279 C -4.29293710738673 -0.48043594472424 2.05231082925158 N -4.50246993353899 0.41250003331729 3.04801905166685 C -5.56833529736867 1.22525832218875 2.85402931928952 N -6.27082817988677 1.41060546705485 1.79549206675799 C -6.00231182010213 0.60949485924210 0.71367344108478 C -6.62701117496401 0.80705532064981 -0.50645742414385 C -6.26702890200426 -0.01666684383438 -1.56871588792994 C -5.28985575839153 -0.97393058232410 -1.35873537727492 N -4.66736952853207 -1.17457490862694 -0.20707573980275 C -5.01165095891492 -0.39151545752621 0.82767398684819 C -6.25193801680185 -0.09419959322044 5.72198556071413 C -5.45831689376504 -1.35016410040006 6.15411702886508 C -5.79822877678867 -2.56589475578072 5.29761020189816 O -5.19891295349955 -2.52428512051468 3.99753630601997 C -5.97277872682112 -2.20506837000937 2.93454519555948 N -7.01856866643016 -1.40492434415442 3.10826153648741 C -7.78839564949987 -1.18728038522193 2.04698143491613 N -7.77991473765770 -1.81898214132476 0.90750092050619 C -6.80244549378493 -2.75351948102984 0.74993472283129 C -6.77102147099016 -3.57612227111615 -0.38339905151543 C -5.76395792523993 -4.51178109374887 -0.48804158061733 C -4.83127324008761 -4.61759592415360 0.54221139290997 N -4.85256462702431 -3.88067952561209 1.63440981963521 C -5.81437012253923 -2.96051740600162 1.73783027432390 H -2.57608387966289 3.96241827299728 2.49778434082038 H -3.98671318150207 2.91635125091817 2.22925941338517 H -3.94734377056415 5.78788530881877 3.26527665686688 H -4.59369259635894 5.19106948722272 1.73803036676859 H -6.20045958649942 5.75751362562398 3.80211082193629 H -5.83656590227652 4.06370827320353 4.24050526165091 H -8.71472196144246 1.58902038712414 5.13907240457562 H -11.01425832676468 0.72317528341775 1.24596886438684 H -11.01147901327830 1.87689149228824 -0.98118571025206 H -9.46951420683406 3.80526096356122 -1.32317118236369 H -0.22414136964935 1.02165629366889 4.56947445683759 H -0.49330829029267 -0.69295216879930 4.96782858705264 H -0.57342616550327 -0.19604223094957 2.49260928174448 H -2.00171080039971 0.81321871062588 2.78588455534550 H -2.89610885507078 -1.39228624005255 4.05027319037899 H -1.72885990712792 -2.20971567338900 2.98126987901050 H -5.80895737097944 1.84859615123720 3.71122424935885 H -7.36943278845983 1.58362080981554 -0.61448044049165 H -6.72950815804259 0.09177686008647 -2.53644999202072 H -4.97060288514728 -1.62898497160552 -2.15946225638440 H -6.48639741972680 -0.19794239947850 4.65670327186270 H -7.20313650662419 -0.05668004361568 6.27433128806630 H -4.38530286720592 -1.12906982609257 6.03596826714671 H -5.65448038557931 -1.60237403146577 7.19752846829124 H -6.88480273799197 -2.66227859178210 5.19544608844399 H -5.38996362673295 -3.47541680707362 5.75100505280157 H -8.54988676707680 -0.43965052331126 2.19361936319472 H -7.52305503395590 -3.44973188235080 -1.14835917723785 H -5.69587550171129 -5.15826100754975 -1.34883782093461 H -4.03176866586008 -5.34465784330351 0.49669103661176 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9708 N1-C8=1.4574 N1-C24=1.4443 Mo2-N1=1.9708 Mo2-N3=1.9903 Mo2-N6=2.1836 Mo2-N11=1.9536 Mo2-N43=2.1418 Mo2-C44=2.6678 N3-Mo2=1.9903 N3-C4=1.4466 N3-C52=1.4335 C4-N3=1.4466 C4-C5=1.5272 C4-H20=1.1010 C4-H21=1.1025 C5-C4=1.5272 C5-N6=1.4687 C5-H22=1.0921 C5-H23=1.0964 N6-Mo2=2.1836 N6-C5=1.4687 N6-C7=1.4694 N6-C9=1.4689 C7-N6=1.4694 C7-C8=1.5265 C7-H14=1.0929 C7-H15=1.0965 C8-N1=1.4574 C8-C7=1.5265 C8-H12=1.0987 C8-H13=1.0991 C9-N6=1.4689 C9-C10=1.5296 C9-H18=1.0918 C9-H19=1.0963 C10-C9=1.5296 C10-N11=1.4534 C10-H16=1.0993 C10-H17=1.1013 N11-Mo2=1.9536 N11-C10=1.4534 N11-C38=1.4476 H12-C8=1.0987 H13-C8=1.0991 H14-C7=1.0929 H15-C7=1.0965 H16-C10=1.0993 H17-C10=1.1013 H18-C9=1.0918 H19-C9=1.0963 H20-C4=1.1010 H21-C4=1.1025 H22-C5=1.0921 H23-C5=1.0964 C24-N1=1.4443 C24-C25=1.5480 C24-H66=1.1042 C24-H67=1.0960 C25-C24=1.5480 C25-C26=1.5308 C25-H68=1.0889 C25-H69=1.0903 C26-C25=1.5308 C26-O27=1.4316 C26-H70=1.0961 C26-H71=1.0955 O27-C26=1.4316 O27-C28=1.3205 C28-O27=1.3205 C28-N29=1.3229 C28-C37=1.4300 N29-C28=1.3229 N29-C30=1.3357 C30-N29=1.3357 C30-N31=1.2983 C30-H72=1.0831 N31-C30=1.2983 N31-C32=1.3603 C32-N31=1.3603 C32-C33=1.4049 C32-C37=1.4106 C33-C32=1.4049 C33-C34=1.3770 C33-H73=1.0796 C34-C33=1.3770 C34-C35=1.3979 C34-H74=1.0785 C35-C34=1.3979 C35-N36=1.3164 C35-H75=1.0820 N36-C35=1.3164 N36-C37=1.3382 C37-C28=1.4300 C37-C32=1.4106 C37-N36=1.3382 C38-N11=1.4476 C38-C39=1.5217 C38-H76=1.1037 C38-H77=1.1007 C39-C38=1.5217 C39-C40=1.5350 C39-H78=1.0905 C39-H79=1.1002 C40-C39=1.5350 C40-O41=1.4147 C40-H80=1.0980 C40-H81=1.0925 O41-C40=1.4147 O41-C42=1.3578 C42-O41=1.3578 C42-N43=1.3538 C42-C51=1.4227 N43-Mo2=2.1418 N43-C42=1.3538 N43-C44=1.3544 C44-Mo2=2.6678 C44-N43=1.3544 C44-N45=1.2839 C44-H82=1.0868 N45-C44=1.2839 N45-C46=1.3727 C46-N45=1.3727 C46-C47=1.3849 C46-C51=1.4129 C47-C46=1.3849 C47-C48=1.3916 C47-H83=1.0798 C48-C47=1.3916 C48-C49=1.3839 C48-H84=1.0780 C49-C48=1.3839 C49-N50=1.3244 C49-H85=1.0827 N50-C49=1.3244 N50-C51=1.3425 C51-C42=1.4227 C51-C46=1.4129 C51-N50=1.3425 C52-N3=1.4335 C52-C53=1.5473 C52-H86=1.0957 C52-H87=1.1006 C53-C52=1.5473 C53-C54=1.5255 C53-H88=1.1019 C53-H89=1.0912 C54-C53=1.5255 C54-O55=1.4322 C54-H90=1.0956 C54-H91=1.0952 O55-C54=1.4322 O55-C56=1.3530 C56-O55=1.3530 C56-N57=1.3282 C56-C65=1.4241 N57-C56=1.3282 N57-C58=1.3290 C58-N57=1.3290 C58-N59=1.3029 C58-H92=1.0772 N59-C58=1.3029 N59-C60=1.3615 C60-N59=1.3615 C60-C61=1.4008 C60-C65=1.4125 C61-C60=1.4008 C61-C62=1.3786 C61-H93=1.0801 C62-C61=1.3786 C62-C63=1.3937 C62-H94=1.0787 C63-C62=1.3937 C63-N64=1.3177 C63-H95=1.0816 N64-C63=1.3177 N64-C65=1.3351 C65-C56=1.4241 C65-C60=1.4125 C65-N64=1.3351 H66-C24=1.1042 H67-C24=1.0960 H68-C25=1.0889 H69-C25=1.0903 H70-C26=1.0961 H71-C26=1.0955 H72-C30=1.0831 H73-C33=1.0796 H74-C34=1.0785 H75-C35=1.0820 H76-C38=1.1037 H77-C38=1.1007 H78-C39=1.0905 H79-C39=1.1002 H80-C40=1.0980 H81-C40=1.0925 H82-C44=1.0868 H83-C47=1.0798 H84-C48=1.0780 H85-C49=1.0827 H86-C52=1.0957 H87-C52=1.1006 H88-C53=1.1019 H89-C53=1.0912 H90-C54=1.0956 H91-C54=1.0952 H92-C58=1.0772 H93-C61=1.0801 H94-C62=1.0787 H95-C63=1.0816 C H Rav=1.0922 sigma=0.0082 Rmin=1.0772 Rmax=1.1042 42 C C Rav=1.4507 sigma=0.0648 Rmin=1.3770 Rmax=1.5480 24 N C Rav=1.3729 sigma=0.0610 Rmin=1.2839 Rmax=1.4694 27 O C Rav=1.3850 sigma=0.0432 Rmin=1.3205 Rmax=1.4322 6 Mo C Rav=2.6678 sigma=0.0000 Rmin=2.6678 Rmax=2.6678 1 Mo N Rav=2.0480 sigma=0.0953 Rmin=1.9536 Rmax=2.1836 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.66 C24-N1-Mo2=129.44 C24-N1-C8=110.90 N3-Mo2-N1=115.18 N6-Mo2-N1= 78.82 N6-Mo2-N3= 76.89 N11-Mo2-N1=105.66 N11-Mo2-N3=124.12 N11-Mo2-N6= 75.43 N43-Mo2-N1= 99.94 N43-Mo2-N3= 97.65 N43-Mo2-N6=173.02 N43-Mo2-N11=111.44 C44-Mo2-N1= 84.73 C44-Mo2-N3= 80.70 C44-Mo2-N6=143.04 C44-Mo2-N11=141.31 C44-Mo2-N43= 30.27 C4-N3-Mo2=121.89 C52-N3-Mo2=117.32 C52-N3-C4=114.27 C5-C4-N3=107.41 H20-C4-N3=110.63 H20-C4-C5=109.69 H21-C4-N3=111.09 H21-C4-C5=111.00 H21-C4-H20=107.05 N6-C5-C4=108.62 H22-C5-C4=108.44 H22-C5-N6=108.18 H23-C5-C4=111.26 H23-C5-N6=111.09 H23-C5-H22=109.17 C5-N6-Mo2=109.21 C7-N6-Mo2=107.94 C7-N6-C5=110.53 C9-N6-Mo2=108.00 C9-N6-C5=110.50 C9-N6-C7=110.58 C8-C7-N6=108.88 H14-C7-N6=108.32 H14-C7-C8=108.79 H15-C7-N6=110.90 H15-C7-C8=110.93 H15-C7-H14=108.95 C7-C8-N1=109.46 H12-C8-N1=110.00 H12-C8-C7=109.14 H13-C8-N1=110.51 H13-C8-C7=110.24 H13-C8-H12=107.46 C10-C9-N6=107.92 H18-C9-N6=108.07 H18-C9-C10=109.62 H19-C9-N6=111.05 H19-C9-C10=111.20 H19-C9-H18=108.92 N11-C10-C9=108.83 H16-C10-C9=110.26 H16-C10-N11=110.77 H17-C10-C9=110.56 H17-C10-N11=109.49 H17-C10-H16=106.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 75.40 N3-Mo2-N1-C24=255.11 N6-Mo2-N1-C8= 5.79 N6-Mo2-N1-C24=185.50 N11-Mo2-N1-C8=294.55 N11-Mo2-N1-C24=114.26 N43-Mo2-N1-C8=178.80 N43-Mo2-N1-C24=358.51 C44-Mo2-N1-C8=152.53 C44-Mo2-N1-C24=332.24 C4-N3-Mo2-N1=292.77 C4-N3-Mo2-N6= 3.53 C4-N3-Mo2-N11= 65.52 C4-N3-Mo2-N43=187.96 C4-N3-Mo2-C44=213.13 C52-N3-Mo2-N1=142.74 C52-N3-Mo2-N6=213.50 C52-N3-Mo2-N11=275.49 C52-N3-Mo2-N43= 37.93 C52-N3-Mo2-C44= 63.10 C5-C4-N3-Mo2= 18.35 C5-C4-N3-C52=169.21 H20-C4-N3-Mo2=138.04 H20-C4-N3-C52=288.90 H21-C4-N3-Mo2=256.79 H21-C4-N3-C52= 47.65 N6-C5-C4-N3=320.95 N6-C5-C4-H20=200.66 N6-C5-C4-H21= 82.57 H22-C5-C4-N3= 78.29 H22-C5-C4-H20=318.01 H22-C5-C4-H21=199.91 H23-C5-C4-N3=198.37 H23-C5-C4-H20= 78.08 H23-C5-C4-H21=319.99 C5-N6-Mo2-N1= 93.69 C5-N6-Mo2-N3=334.26 C5-N6-Mo2-N11=203.30 C5-N6-Mo2-N43= 13.29 C5-N6-Mo2-C44= 28.42 C7-N6-Mo2-N1=333.48 C7-N6-Mo2-N3=214.05 C7-N6-Mo2-N11= 83.09 C7-N6-Mo2-N43=253.08 C7-N6-Mo2-C44=268.21 C9-N6-Mo2-N1=213.90 C9-N6-Mo2-N3= 94.47 C9-N6-Mo2-N11=323.51 C9-N6-Mo2-N43=133.50 C9-N6-Mo2-C44=148.63 Mo2-N6-C5-C4= 42.42 Mo2-N6-C5-H22=284.91 Mo2-N6-C5-H23=165.11 C7-N6-C5-C4=161.03 C7-N6-C5-H22= 43.52 C7-N6-C5-H23=283.71 C9-N6-C5-C4=283.76 C9-N6-C5-H22=166.25 C9-N6-C5-H23= 46.44 C8-C7-N6-Mo2= 41.43 C8-C7-N6-C5=282.05 C8-C7-N6-C9=159.37 H14-C7-N6-Mo2=283.28 H14-C7-N6-C5=163.90 H14-C7-N6-C9= 41.21 H15-C7-N6-Mo2=163.76 H15-C7-N6-C5= 44.38 H15-C7-N6-C9=281.70 C7-C8-N1-Mo2= 15.49 C7-C8-N1-C24=195.74 H12-C8-N1-Mo2=135.41 H12-C8-N1-C24=315.65 H13-C8-N1-Mo2=253.90 H13-C8-N1-C24= 74.14 N1-C8-C7-N6=322.35 N1-C8-C7-H14= 80.20 N1-C8-C7-H15=200.04 H12-C8-C7-N6=201.91 H12-C8-C7-H14=319.77 H12-C8-C7-H15= 79.60 H13-C8-C7-N6= 84.11 H13-C8-C7-H14=201.97 H13-C8-C7-H15=321.80 C10-C9-N6-Mo2= 43.98 C10-C9-N6-C5=163.38 C10-C9-N6-C7=286.08 H18-C9-N6-Mo2=285.51 H18-C9-N6-C5= 44.91 H18-C9-N6-C7=167.61 H19-C9-N6-Mo2=166.10 H19-C9-N6-C5=285.50 H19-C9-N6-C7= 48.20 N11-C10-C9-N6=332.52 N11-C10-C9-H18= 90.00 N11-C10-C9-H19=210.49 H16-C10-C9-N6=210.84 H16-C10-C9-H18=328.32 H16-C10-C9-H19= 88.81 H17-C10-C9-N6= 92.81 H17-C10-C9-H18=210.28 H17-C10-C9-H19=330.78 CMA Distance (Angstroems) --------------------------- R(CMA): 1.3857 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 149 : : # electrons 275 : : 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 -153.0116016 -0.153012E+03 0.108E-04 0.10 0.0 T 2 -153.0116015 0.459312E-07 0.843E-04 0.10 12.2 T 3 -153.0116016 -0.456311E-07 0.261E-04 0.10 39.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7778064 -21.1652 ... ... ... ... 132 2.0000 -0.4039970 -10.9933 133 2.0000 -0.4026321 -10.9562 134 2.0000 -0.4014401 -10.9237 135 2.0000 -0.3972544 -10.8098 136 2.0000 -0.3854914 -10.4898 137 1.9994 -0.3453692 -9.3980 138 0.8637 -0.3312690 -9.0143 (HOMO) 139 0.1275 -0.3276924 -8.9170 (LUMO) 140 0.0094 -0.3250994 -8.8464 141 0.0000 -0.3165584 -8.6140 142 -0.2941977 -8.0055 143 -0.2890627 -7.8658 ... ... ... 259 1.9657004 53.4894 ------------------------------------------------------------- HL-Gap 0.0035766 Eh 0.0973 eV Fermi-level -0.3339252 Eh -9.0866 eV SCC (total) 0 d, 0 h, 0 min, 0.096 sec SCC setup ... 0 min, 0.002 sec ( 2.448%) Dispersion ... 0 min, 0.002 sec ( 2.000%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.011 sec ( 11.339%) iterations ... 0 min, 0.038 sec ( 39.213%) molecular gradient ... 0 min, 0.042 sec ( 43.343%) printout ... 0 min, 0.001 sec ( 1.406%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.049175768415 Eh :: :: total w/o Gsasa/hb -151.011756947724 Eh :: :: gradient norm 0.000586681314 Eh/a0 :: :: HOMO-LUMO gap 0.097322968152 eV :: ::.................................................:: :: SCC energy -153.011601557630 Eh :: :: -> isotropic ES 0.297340167964 Eh :: :: -> anisotropic ES -0.007804353087 Eh :: :: -> anisotropic XC 0.094773625469 Eh :: :: -> dispersion -0.165685242215 Eh :: :: -> Gsolv -0.141659326622 Eh :: :: -> Gelec -0.104240505931 Eh :: :: -> Gsasa -0.041942700563 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.951530692597 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000739 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00059 estimated CPU time 63.98 min estimated wall time 5.35 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -40.65 18.59 30.35 34.49 44.41 45.31 eigval : 49.85 51.84 60.27 72.66 76.93 80.72 eigval : 82.17 92.55 100.48 107.99 110.05 118.93 eigval : 126.31 131.86 138.05 143.60 156.63 163.53 eigval : 168.55 171.28 181.09 192.58 197.74 201.73 eigval : 206.39 217.20 225.92 231.66 244.10 250.45 eigval : 253.88 259.96 263.20 274.71 280.38 282.01 eigval : 287.02 291.58 294.34 303.75 305.40 307.11 eigval : 357.34 366.83 373.04 377.21 386.48 388.94 eigval : 391.00 396.48 411.76 425.00 429.91 436.16 eigval : 444.22 451.38 467.18 471.27 472.90 483.10 eigval : 495.32 497.75 503.99 505.92 511.86 522.17 eigval : 523.66 527.64 545.35 549.77 558.63 563.10 eigval : 584.78 587.72 605.42 607.76 617.95 625.07 eigval : 629.15 636.16 645.08 714.43 726.10 739.65 eigval : 744.09 747.97 770.87 774.55 787.88 791.83 eigval : 793.38 795.68 797.62 815.39 826.42 827.04 eigval : 828.64 855.92 858.36 869.61 874.16 876.44 eigval : 877.25 884.26 889.59 894.62 895.11 896.90 eigval : 901.86 902.47 905.24 906.57 907.65 914.72 eigval : 930.41 949.64 955.27 970.07 973.52 991.05 eigval : 998.08 1011.32 1019.23 1025.59 1036.88 1047.47 eigval : 1060.55 1062.63 1065.61 1073.11 1079.61 1080.94 eigval : 1082.32 1082.44 1087.09 1093.39 1095.81 1098.67 eigval : 1103.17 1108.29 1112.04 1117.86 1120.30 1128.46 eigval : 1131.87 1132.93 1134.69 1137.58 1148.87 1160.34 eigval : 1166.10 1174.18 1179.50 1186.70 1188.93 1202.51 eigval : 1204.30 1208.80 1210.67 1214.46 1216.03 1217.45 eigval : 1219.38 1221.11 1224.90 1225.98 1229.10 1232.31 eigval : 1239.46 1248.41 1249.76 1257.98 1267.40 1270.66 eigval : 1288.99 1293.08 1296.19 1298.32 1306.03 1306.75 eigval : 1310.78 1314.13 1316.57 1319.69 1321.80 1325.85 eigval : 1328.61 1331.44 1332.33 1334.50 1336.21 1338.33 eigval : 1341.61 1342.75 1343.95 1345.38 1349.55 1357.96 eigval : 1365.28 1372.38 1383.64 1401.95 1417.09 1420.55 eigval : 1429.22 1433.35 1434.10 1436.95 1438.97 1441.22 eigval : 1449.92 1451.07 1451.53 1452.90 1455.24 1460.56 eigval : 1462.83 1466.02 1469.53 1488.21 1491.01 1495.46 eigval : 1497.25 1505.21 1512.86 1522.80 1530.45 1538.76 eigval : 1568.21 1574.28 1586.52 2812.84 2816.76 2817.81 eigval : 2844.51 2851.75 2858.18 2864.69 2868.90 2869.73 eigval : 2877.92 2884.85 2887.58 2892.56 2914.25 2921.65 eigval : 2922.74 2924.42 2925.36 2928.85 2930.46 2934.04 eigval : 2934.83 2969.54 2970.90 2976.00 2977.50 2980.75 eigval : 2982.37 2996.96 3007.90 3017.62 3040.28 3050.36 eigval : 3063.21 3063.71 3081.04 3087.25 3088.46 3098.70 eigval : 3102.49 3104.50 3125.77 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7778066 -21.1652 ... ... ... ... 126 2.0000 -0.4412928 -12.0082 127 2.0000 -0.4390185 -11.9463 128 2.0000 -0.4374912 -11.9047 129 2.0000 -0.4358468 -11.8600 130 2.0000 -0.4306243 -11.7179 131 2.0000 -0.4176665 -11.3653 132 2.0000 -0.4039972 -10.9933 133 2.0000 -0.4026316 -10.9562 134 2.0000 -0.4014395 -10.9237 135 2.0000 -0.3972549 -10.8099 136 2.0000 -0.3854918 -10.4898 137 1.9994 -0.3453691 -9.3980 138 0.8637 -0.3312692 -9.0143 (HOMO) 139 0.1275 -0.3276927 -8.9170 (LUMO) 140 0.0094 -0.3251001 -8.8464 141 0.0000 -0.3165575 -8.6140 142 -0.2941978 -8.0055 143 -0.2890617 -7.8658 144 -0.2828841 -7.6977 145 -0.2595710 -7.0633 146 -0.2565257 -6.9804 147 -0.2511445 -6.8340 148 -0.2454899 -6.6801 149 -0.2171491 -5.9089 ... ... ... 259 1.9656992 53.4894 ------------------------------------------------------------- HL-Gap 0.0035766 Eh 0.0973 eV Fermi-level -0.3339254 Eh -9.0866 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.276 27.136 7.737 2 42 Mo 5.424 0.341 374.299 39.792 3 7 N 2.675 -0.306 27.868 7.840 4 6 C 3.813 0.013 20.355 6.422 5 6 C 3.836 -0.025 21.000 6.519 6 7 N 3.549 -0.085 22.894 7.107 7 6 C 3.846 -0.031 21.094 6.533 8 6 C 3.843 -0.005 20.639 6.463 9 6 C 3.846 -0.031 21.096 6.533 10 6 C 3.843 -0.005 20.637 6.462 11 7 N 2.675 -0.258 26.688 7.673 12 1 H 0.923 0.072 2.067 2.249 13 1 H 0.923 0.052 2.292 2.368 14 1 H 0.924 0.098 1.806 2.102 15 1 H 0.924 0.095 1.835 2.118 16 1 H 0.923 0.070 2.082 2.256 17 1 H 0.923 0.069 2.095 2.263 18 1 H 0.924 0.089 1.885 2.147 19 1 H 0.924 0.097 1.815 2.107 20 1 H 0.923 0.044 2.401 2.423 21 1 H 0.923 0.048 2.345 2.395 22 1 H 0.924 0.082 1.963 2.191 23 1 H 0.924 0.091 1.868 2.137 24 6 C 3.782 0.015 20.346 6.426 25 6 C 3.798 -0.089 22.192 6.708 26 6 C 3.692 0.058 19.769 6.362 27 8 O 1.705 -0.253 18.199 5.760 28 6 C 2.868 0.295 22.014 7.691 29 7 N 1.831 -0.372 30.560 8.192 30 6 C 2.912 0.178 24.181 8.064 31 7 N 1.834 -0.354 30.051 8.124 32 6 C 2.995 0.116 25.431 8.272 33 6 C 2.925 -0.053 29.316 8.879 34 6 C 2.912 -0.049 29.220 8.864 35 6 C 2.909 0.057 26.723 8.477 36 7 N 1.837 -0.290 28.373 7.894 37 6 C 2.971 0.106 25.657 8.309 38 6 C 3.805 0.006 20.480 6.442 39 6 C 3.809 -0.074 21.903 6.662 40 6 C 3.696 0.072 19.543 6.324 41 8 O 1.705 -0.304 19.069 5.896 42 6 C 2.855 0.250 22.815 7.829 43 7 N 2.658 -0.287 27.403 7.775 44 6 C 3.332 0.234 21.129 7.289 45 7 N 1.835 -0.403 31.420 8.307 46 6 C 2.983 0.145 24.849 8.177 47 6 C 2.926 -0.067 29.659 8.931 48 6 C 2.914 -0.071 29.774 8.948 49 6 C 2.904 0.060 26.644 8.464 50 7 N 1.839 -0.371 30.518 8.187 51 6 C 2.964 0.139 24.959 8.195 52 6 C 3.860 -0.011 20.733 6.475 53 6 C 3.799 -0.082 22.059 6.687 54 6 C 3.689 0.070 19.589 6.334 55 8 O 1.703 -0.312 19.205 5.917 56 6 C 2.865 0.300 21.917 7.674 57 7 N 1.832 -0.431 32.243 8.415 58 6 C 2.909 0.199 23.775 7.995 59 7 N 1.835 -0.417 31.848 8.363 60 6 C 2.993 0.142 24.900 8.185 61 6 C 2.927 -0.061 29.516 8.910 62 6 C 2.913 -0.053 29.312 8.878 63 6 C 2.912 0.060 26.649 8.465 64 7 N 1.838 -0.314 28.987 7.979 65 6 C 2.973 0.119 25.376 8.263 66 1 H 0.923 0.048 2.344 2.394 67 1 H 0.924 0.013 2.835 2.633 68 1 H 0.925 0.088 1.900 2.156 69 1 H 0.924 0.072 2.067 2.249 70 1 H 0.924 0.078 1.998 2.210 71 1 H 0.924 0.068 2.104 2.268 72 1 H 0.925 0.029 2.595 2.519 73 1 H 0.926 0.052 2.295 2.369 74 1 H 0.926 0.071 2.070 2.250 75 1 H 0.925 0.061 2.191 2.315 76 1 H 0.923 0.066 2.129 2.282 77 1 H 0.923 0.061 2.188 2.313 78 1 H 0.924 0.077 2.013 2.219 79 1 H 0.923 0.056 2.246 2.344 80 1 H 0.923 0.064 2.148 2.292 81 1 H 0.924 0.080 1.980 2.200 82 1 H 0.998 0.151 1.382 1.837 83 1 H 0.926 0.017 2.785 2.610 84 1 H 0.926 0.049 2.334 2.389 85 1 H 0.925 0.036 2.507 2.476 86 1 H 0.924 0.103 1.754 2.071 87 1 H 0.923 0.017 2.781 2.608 88 1 H 0.923 0.078 2.000 2.211 89 1 H 0.924 0.075 2.028 2.227 90 1 H 0.924 0.035 2.515 2.480 91 1 H 0.924 0.080 1.982 2.202 92 1 H 0.926 0.066 2.130 2.282 93 1 H 0.926 0.043 2.410 2.428 94 1 H 0.926 0.067 2.123 2.278 95 1 H 0.925 0.056 2.244 2.343 Mol. C6AA /au·bohr⁶ : 114152.653594 Mol. C8AA /au·bohr⁸ : 3038366.539067 Mol. α(0) /au : 529.275078 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 3.282 -- 2 Mo 1.066 24 C 1.014 8 C 0.990 2 42 Mo 5.808 -- 11 N 1.104 1 N 1.066 3 N 0.951 43 N 0.589 6 N 0.490 42 C 0.168 3 7 N 3.182 -- 52 C 1.017 4 C 1.000 2 Mo 0.951 4 6 C 3.984 -- 3 N 1.000 5 C 0.989 20 H 0.957 21 H 0.950 5 6 C 3.964 -- 4 C 0.989 6 N 0.968 23 H 0.961 22 H 0.950 6 7 N 3.515 -- 5 C 0.968 9 C 0.963 7 C 0.962 2 Mo 0.490 7 6 C 3.960 -- 8 C 0.990 6 N 0.962 15 H 0.960 14 H 0.944 8 6 C 3.979 -- 1 N 0.990 7 C 0.990 12 H 0.955 13 H 0.950 9 6 C 3.959 -- 10 C 0.986 6 N 0.963 19 H 0.960 18 H 0.946 10 6 C 3.976 -- 11 N 0.998 9 C 0.986 16 H 0.951 17 H 0.950 11 7 N 3.301 -- 2 Mo 1.104 38 C 1.002 10 C 0.998 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.950 14 1 H 0.990 -- 7 C 0.944 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.991 -- 10 C 0.951 17 1 H 0.992 -- 10 C 0.950 18 1 H 0.992 -- 9 C 0.946 19 1 H 0.989 -- 9 C 0.960 20 1 H 0.995 -- 4 C 0.957 21 1 H 0.993 -- 4 C 0.950 22 1 H 0.993 -- 5 C 0.950 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.985 -- 1 N 1.014 25 C 0.982 66 H 0.953 67 H 0.944 25 6 C 3.980 -- 26 C 1.001 24 C 0.982 69 H 0.970 68 H 0.969 26 6 C 3.910 -- 25 C 1.001 70 H 0.963 71 H 0.947 27 O 0.927 27 8 O 2.308 -- 28 C 1.167 26 C 0.927 28 6 C 3.883 -- 29 N 1.383 27 O 1.167 37 C 1.145 29 7 N 3.008 -- 28 C 1.383 30 C 1.319 30 6 C 3.950 -- 31 N 1.534 29 N 1.319 72 H 0.953 31 7 N 2.998 -- 30 C 1.534 32 C 1.220 32 6 C 3.977 -- 33 C 1.297 37 C 1.260 31 N 1.220 33 6 C 3.938 -- 34 C 1.500 32 C 1.297 73 H 0.967 34 6 C 3.964 -- 33 C 1.500 35 C 1.354 74 H 0.966 35 6 C 3.954 -- 36 N 1.481 34 C 1.354 75 H 0.961 36 7 N 2.999 -- 35 C 1.481 37 C 1.318 37 6 C 3.977 -- 36 N 1.318 32 C 1.260 28 C 1.145 38 6 C 3.979 -- 11 N 1.002 39 C 0.996 77 H 0.956 76 H 0.944 39 6 C 3.989 -- 38 C 0.996 40 C 0.989 78 H 0.973 79 H 0.925 40 6 C 3.925 -- 39 C 0.989 81 H 0.968 41 O 0.951 80 H 0.931 41 8 O 2.222 -- 42 C 1.060 40 C 0.951 42 6 C 3.900 -- 43 N 1.231 51 C 1.190 41 O 1.060 2 Mo 0.168 43 7 N 3.346 -- 42 C 1.231 44 C 1.230 2 Mo 0.589 44 6 C 3.944 -- 45 N 1.592 43 N 1.230 82 H 0.847 45 7 N 3.021 -- 44 C 1.592 46 C 1.141 46 6 C 3.969 -- 47 C 1.388 51 C 1.228 45 N 1.141 47 6 C 3.914 -- 48 C 1.395 46 C 1.388 83 H 0.966 48 6 C 3.922 -- 49 C 1.421 47 C 1.395 84 H 0.969 49 6 C 3.959 -- 50 N 1.427 48 C 1.421 85 H 0.963 50 7 N 2.935 -- 49 C 1.427 51 C 1.297 51 6 C 3.969 -- 50 N 1.297 46 C 1.228 42 C 1.190 52 6 C 3.976 -- 3 N 1.017 53 C 0.969 87 H 0.963 86 H 0.908 53 6 C 3.983 -- 54 C 1.001 89 H 0.971 52 C 0.969 88 H 0.920 54 6 C 3.920 -- 53 C 1.001 90 H 0.970 91 H 0.963 55 O 0.933 55 8 O 2.207 -- 56 C 1.071 54 C 0.933 56 6 C 3.892 -- 57 N 1.350 65 C 1.167 55 O 1.071 57 7 N 2.995 -- 56 C 1.350 58 C 1.335 58 6 C 3.942 -- 59 N 1.502 57 N 1.335 92 H 0.946 59 7 N 2.951 -- 58 C 1.502 60 C 1.218 60 6 C 3.967 -- 61 C 1.309 65 C 1.242 59 N 1.218 61 6 C 3.947 -- 62 C 1.485 60 C 1.309 93 H 0.968 62 6 C 3.962 -- 61 C 1.485 63 C 1.368 94 H 0.967 63 6 C 3.953 -- 64 N 1.466 62 C 1.368 95 H 0.962 64 7 N 2.995 -- 63 C 1.466 65 C 1.321 65 6 C 3.977 -- 64 N 1.321 60 C 1.242 56 C 1.167 66 1 H 0.994 -- 24 C 0.953 67 1 H 0.999 -- 24 C 0.944 68 1 H 0.991 -- 25 C 0.969 69 1 H 0.994 -- 25 C 0.970 70 1 H 0.991 -- 26 C 0.963 71 1 H 0.995 -- 26 C 0.947 72 1 H 0.998 -- 30 C 0.953 73 1 H 0.997 -- 33 C 0.967 74 1 H 0.994 -- 34 C 0.966 75 1 H 0.996 -- 35 C 0.961 76 1 H 0.991 -- 38 C 0.944 77 1 H 0.992 -- 38 C 0.956 78 1 H 0.993 -- 39 C 0.973 79 1 H 0.997 -- 39 C 0.925 80 1 H 0.995 -- 40 C 0.931 81 1 H 0.993 -- 40 C 0.968 82 1 H 0.977 -- 44 C 0.847 83 1 H 0.999 -- 47 C 0.966 84 1 H 0.997 -- 48 C 0.969 85 1 H 0.998 -- 49 C 0.963 86 1 H 0.987 -- 52 C 0.908 87 1 H 0.997 -- 52 C 0.963 88 1 H 0.993 -- 53 C 0.920 89 1 H 0.993 -- 53 C 0.971 90 1 H 0.998 -- 54 C 0.970 91 1 H 0.991 -- 54 C 0.963 92 1 H 0.995 -- 58 C 0.946 93 1 H 0.998 -- 61 C 0.968 94 1 H 0.995 -- 62 C 0.967 95 1 H 0.996 -- 63 C 0.962 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.912 3.572 7.033 full: 4.960 2.982 6.114 21.397 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -173.722 -25.630 11.857 -18.924 56.440 161.865 q+dip: -148.694 -17.808 2.827 -13.690 50.189 145.867 full: -147.479 -15.630 3.916 -16.883 49.422 143.563 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 800.7651489 center of mass at/Å : -5.3868726 0.6588824 3.1440986 moments of inertia/u·Å² : 0.6293348E+04 0.8427397E+04 0.1129291E+05 rotational constants/cm⁻¹ : 0.2678643E-02 0.2000337E-02 0.1492762E-02 * 101 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9707749 2 42 Mo 3 7 N 1.9902790 (max) 3 7 N 4 6 C 1.4465991 4 6 C 5 6 C 1.5271605 5 6 C 6 7 N 1.4687351 6 7 N 7 6 C 1.4693791 1 7 N 8 6 C 1.4573980 7 6 C 8 6 C 1.5265454 6 7 N 9 6 C 1.4689170 9 6 C 10 6 C 1.5295584 2 42 Mo 11 7 N 1.9536427 10 6 C 11 7 N 1.4533547 8 6 C 12 1 H 1.0987107 8 6 C 13 1 H 1.0991096 7 6 C 14 1 H 1.0929145 7 6 C 15 1 H 1.0964830 10 6 C 16 1 H 1.0992709 10 6 C 17 1 H 1.1012766 9 6 C 18 1 H 1.0918379 9 6 C 19 1 H 1.0963316 4 6 C 20 1 H 1.1009717 4 6 C 21 1 H 1.1024512 5 6 C 22 1 H 1.0921094 5 6 C 23 1 H 1.0964172 1 7 N 24 6 C 1.4443186 25 6 C 26 6 C 1.5307866 26 6 C 27 8 O 1.4315776 27 8 O 28 6 C 1.3205222 28 6 C 29 7 N 1.3228989 29 7 N 30 6 C 1.3357408 30 6 C 31 7 N 1.2983074 31 7 N 32 6 C 1.3602946 32 6 C 33 6 C 1.4049021 33 6 C 34 6 C 1.3770182 34 6 C 35 6 C 1.3978826 35 6 C 36 7 N 1.3164177 28 6 C 37 6 C 1.4299851 32 6 C 37 6 C 1.4106369 36 7 N 37 6 C 1.3382378 11 7 N 38 6 C 1.4476181 38 6 C 39 6 C 1.5217087 39 6 C 40 6 C 1.5349923 40 6 C 41 8 O 1.4146564 41 8 O 42 6 C 1.3577766 42 6 C 43 7 N 1.3537629 43 7 N 44 6 C 1.3543550 44 6 C 45 7 N 1.2838813 45 7 N 46 6 C 1.3726657 46 6 C 47 6 C 1.3849184 47 6 C 48 6 C 1.3915814 48 6 C 49 6 C 1.3839485 49 6 C 50 7 N 1.3244121 42 6 C 51 6 C 1.4227411 46 6 C 51 6 C 1.4129498 50 7 N 51 6 C 1.3425420 3 7 N 52 6 C 1.4334671 52 6 C 53 6 C 1.5472619 53 6 C 54 6 C 1.5254984 54 6 C 55 8 O 1.4321674 55 8 O 56 6 C 1.3530403 56 6 C 57 7 N 1.3281885 57 7 N 58 6 C 1.3290291 58 6 C 59 7 N 1.3028949 59 7 N 60 6 C 1.3614821 60 6 C 61 6 C 1.4007529 61 6 C 62 6 C 1.3786170 62 6 C 63 6 C 1.3937428 63 6 C 64 7 N 1.3177241 56 6 C 65 6 C 1.4240518 60 6 C 65 6 C 1.4124727 64 7 N 65 6 C 1.3350896 24 6 C 66 1 H 1.1042491 24 6 C 67 1 H 1.0960342 25 6 C 68 1 H 1.0889326 25 6 C 69 1 H 1.0903228 26 6 C 70 1 H 1.0960542 26 6 C 71 1 H 1.0955403 30 6 C 72 1 H 1.0831496 33 6 C 73 1 H 1.0796067 34 6 C 74 1 H 1.0784792 35 6 C 75 1 H 1.0820075 38 6 C 76 1 H 1.1036704 38 6 C 77 1 H 1.1007236 39 6 C 78 1 H 1.0904914 39 6 C 79 1 H 1.1001729 40 6 C 80 1 H 1.0980415 40 6 C 81 1 H 1.0925045 44 6 C 82 1 H 1.0868452 47 6 C 83 1 H 1.0797745 48 6 C 84 1 H 1.0780337 49 6 C 85 1 H 1.0826737 52 6 C 86 1 H 1.0957009 52 6 C 87 1 H 1.1005782 53 6 C 88 1 H 1.1019080 53 6 C 89 1 H 1.0912367 54 6 C 90 1 H 1.0956142 54 6 C 91 1 H 1.0952068 58 6 C 92 1 H 1.0771824 (min) 61 6 C 93 1 H 1.0801357 62 6 C 94 1 H 1.0786760 63 6 C 95 1 H 1.0816187 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0922155 1.1042491 1.0771824 6 C 6 C 23 1.4465093 1.5472619 1.3770182 6 C 7 N 27 1.3728782 1.4693791 1.2838813 6 C 8 O 6 1.3849567 1.4321674 1.3205222 7 N 42 Mo 3 1.9715655 1.9902790 1.9536427 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -40.65 18.59 30.35 34.49 44.41 45.31 eigval : 49.85 51.84 60.27 72.66 76.93 80.72 eigval : 82.17 92.55 100.48 107.99 110.05 118.93 eigval : 126.31 131.86 138.05 143.60 156.63 163.53 eigval : 168.55 171.28 181.09 192.58 197.74 201.73 eigval : 206.39 217.20 225.92 231.66 244.10 250.45 eigval : 253.88 259.96 263.20 274.71 280.38 282.01 eigval : 287.02 291.58 294.34 303.75 305.40 307.11 eigval : 357.34 366.83 373.04 377.21 386.48 388.94 eigval : 391.00 396.48 411.76 425.00 429.91 436.16 eigval : 444.22 451.38 467.18 471.27 472.90 483.10 eigval : 495.32 497.75 503.99 505.92 511.86 522.17 eigval : 523.66 527.64 545.35 549.77 558.63 563.10 eigval : 584.78 587.72 605.42 607.76 617.95 625.07 eigval : 629.15 636.16 645.08 714.43 726.10 739.65 eigval : 744.09 747.97 770.87 774.55 787.88 791.83 eigval : 793.38 795.68 797.62 815.39 826.42 827.04 eigval : 828.64 855.92 858.36 869.61 874.16 876.44 eigval : 877.25 884.26 889.59 894.62 895.11 896.90 eigval : 901.86 902.47 905.24 906.57 907.65 914.72 eigval : 930.41 949.64 955.27 970.07 973.52 991.05 eigval : 998.08 1011.32 1019.23 1025.59 1036.88 1047.47 eigval : 1060.55 1062.63 1065.61 1073.11 1079.61 1080.94 eigval : 1082.32 1082.44 1087.09 1093.39 1095.81 1098.67 eigval : 1103.17 1108.29 1112.04 1117.86 1120.30 1128.46 eigval : 1131.87 1132.93 1134.69 1137.58 1148.87 1160.34 eigval : 1166.10 1174.18 1179.50 1186.70 1188.93 1202.51 eigval : 1204.30 1208.80 1210.67 1214.46 1216.03 1217.45 eigval : 1219.38 1221.11 1224.90 1225.98 1229.10 1232.31 eigval : 1239.46 1248.41 1249.76 1257.98 1267.40 1270.66 eigval : 1288.99 1293.08 1296.19 1298.32 1306.03 1306.75 eigval : 1310.78 1314.13 1316.57 1319.69 1321.80 1325.85 eigval : 1328.61 1331.44 1332.33 1334.50 1336.21 1338.33 eigval : 1341.61 1342.75 1343.95 1345.38 1349.55 1357.96 eigval : 1365.28 1372.38 1383.64 1401.95 1417.09 1420.55 eigval : 1429.22 1433.35 1434.10 1436.95 1438.97 1441.22 eigval : 1449.92 1451.07 1451.53 1452.90 1455.24 1460.56 eigval : 1462.83 1466.02 1469.53 1488.21 1491.01 1495.46 eigval : 1497.25 1505.21 1512.86 1522.80 1530.45 1538.76 eigval : 1568.21 1574.28 1586.52 2812.84 2816.76 2817.81 eigval : 2844.51 2851.75 2858.18 2864.69 2868.90 2869.73 eigval : 2877.92 2884.85 2887.58 2892.56 2914.25 2921.65 eigval : 2922.74 2924.42 2925.36 2928.85 2930.46 2934.04 eigval : 2934.83 2969.54 2970.90 2976.00 2977.50 2980.75 eigval : 2982.37 2996.96 3007.90 3017.62 3040.28 3050.36 eigval : 3063.21 3063.71 3081.04 3087.25 3088.46 3098.70 eigval : 3102.49 3104.50 3125.77 reduced masses (amu) 1: 15.76 2: 16.90 3: 25.70 4: 20.27 5: 18.15 6: 14.55 7: 15.64 8: 13.32 9: 12.57 10: 12.76 11: 14.40 12: 12.38 13: 13.92 14: 15.75 15: 14.23 16: 14.27 17: 13.96 18: 11.32 19: 13.96 20: 17.57 21: 12.28 22: 13.89 23: 13.18 24: 12.65 25: 16.06 26: 15.76 27: 18.34 28: 12.35 29: 15.96 30: 14.04 31: 14.33 32: 15.38 33: 14.39 34: 10.34 35: 15.93 36: 15.26 37: 10.89 38: 12.16 39: 14.26 40: 25.44 41: 15.47 42: 13.01 43: 12.73 44: 11.52 45: 16.75 46: 20.00 47: 11.88 48: 16.30 49: 14.44 50: 11.41 51: 18.65 52: 19.42 53: 13.39 54: 13.25 55: 12.69 56: 12.38 57: 12.48 58: 11.34 59: 13.04 60: 10.76 61: 10.69 62: 11.94 63: 11.89 64: 13.18 65: 14.22 66: 10.56 67: 10.38 68: 15.57 69: 13.09 70: 12.40 71: 11.18 72: 11.21 73: 11.92 74: 12.33 75: 12.17 76: 12.10 77: 11.52 78: 12.40 79: 12.22 80: 12.76 81: 11.91 82: 11.47 83: 11.55 84: 11.39 85: 10.13 86: 11.82 87: 11.99 88: 11.80 89: 12.00 90: 9.72 91: 10.20 92: 11.71 93: 11.74 94: 11.97 95: 11.25 96: 11.95 97: 11.99 98: 12.24 99: 10.80 100: 5.43 101: 4.01 102: 3.98 103: 4.97 104: 5.10 105: 5.92 106: 6.45 107: 11.66 108: 11.66 109: 11.66 110: 6.82 111: 5.69 112: 7.44 113: 5.96 114: 4.41 115: 5.23 116: 10.60 117: 4.34 118: 4.10 119: 3.92 120: 3.95 121: 4.28 122: 11.54 123: 10.21 124: 9.72 125: 3.66 126: 3.56 127: 8.63 128: 9.53 129: 9.25 130: 7.73 131: 8.55 132: 8.32 133: 8.45 134: 10.97 135: 7.42 136: 7.85 137: 8.17 138: 7.95 139: 8.07 140: 7.24 141: 9.52 142: 7.46 143: 9.44 144: 8.10 145: 8.97 146: 8.68 147: 8.84 148: 7.49 149: 8.56 150: 8.70 151: 8.60 152: 9.48 153: 9.35 154: 7.59 155: 9.04 156: 4.99 157: 4.88 158: 6.61 159: 5.85 160: 7.57 161: 9.33 162: 8.27 163: 5.15 164: 5.79 165: 5.21 166: 7.47 167: 5.73 168: 4.90 169: 4.82 170: 6.80 171: 5.88 172: 4.99 173: 8.09 174: 5.41 175: 5.15 176: 5.22 177: 4.25 178: 5.13 179: 5.32 180: 4.81 181: 3.22 182: 2.70 183: 2.83 184: 5.81 185: 3.39 186: 6.41 187: 4.74 188: 4.22 189: 9.71 190: 10.02 191: 8.19 192: 9.64 193: 4.13 194: 7.23 195: 7.59 196: 4.05 197: 4.48 198: 3.76 199: 4.20 200: 7.30 201: 8.59 202: 9.09 203: 6.16 204: 4.42 205: 5.40 206: 5.62 207: 6.56 208: 4.63 209: 8.41 210: 4.33 211: 11.27 212: 11.13 213: 11.32 214: 11.14 215: 10.25 216: 9.79 217: 2.63 218: 2.73 219: 3.11 220: 3.64 221: 6.84 222: 4.30 223: 1.95 224: 2.31 225: 2.09 226: 1.93 227: 1.98 228: 10.75 229: 2.46 230: 1.92 231: 11.60 232: 2.04 233: 11.90 234: 1.94 235: 2.02 236: 11.85 237: 11.75 238: 11.59 239: 11.61 240: 11.58 241: 11.94 242: 12.01 243: 12.18 244: 1.75 245: 1.84 246: 1.92 247: 1.93 248: 1.72 249: 1.93 250: 1.53 251: 1.60 252: 1.65 253: 1.74 254: 1.51 255: 1.73 256: 1.49 257: 1.99 258: 1.75 259: 1.74 260: 1.47 261: 1.74 262: 1.80 263: 1.67 264: 1.63 265: 1.74 266: 1.81 267: 1.74 268: 1.72 269: 1.73 270: 1.73 271: 1.76 272: 1.75 273: 1.91 274: 1.59 275: 1.77 276: 1.79 277: 1.80 278: 1.79 279: 1.80 280: 1.79 281: 1.80 282: 1.88 283: 1.88 284: 1.89 285: 1.79 IR intensities (km·mol⁻¹) 1: 2.88 2: 4.66 3: 7.60 4: 1.49 5: 2.48 6: 51.37 7: 17.97 8: 0.30 9: 5.63 10: 3.15 11: 3.61 12: 1.30 13: 20.60 14: 34.76 15: 53.70 16: 11.48 17: 15.44 18: 5.10 19: 6.05 20: 8.00 21: 34.85 22: 66.38 23: 5.52 24: 5.21 25: 12.32 26: 20.10 27: 3.26 28: 23.13 29: 25.68 30: 28.76 31:107.06 32: 19.32 33: 59.12 34: 10.83 35: 49.71 36: 10.39 37: 20.48 38: 28.59 39: 99.76 40: 21.93 41: 6.10 42: 22.43 43: 19.02 44: 42.53 45: 13.56 46: 21.84 47: 76.97 48: 8.53 49: 81.75 50: 90.30 51: 51.90 52: 15.22 53: 2.43 54: 16.80 55: 59.13 56: 66.88 57: 46.03 58: 22.76 59: 29.87 60: 17.23 61: 18.71 62: 1.87 63: 91.86 64: 15.49 65:118.74 66: 27.91 67: 45.34 68: 50.07 69: 97.37 70: 41.26 71: 11.25 72: 22.44 73:105.76 74: 8.89 75: 15.37 76: 7.51 77: 4.33 78: 4.91 79: 86.51 80: 15.50 81: 20.45 82: 29.74 83: 26.94 84: 1.15 85:133.26 86: 21.09 87: 2.28 88: 34.68 89: 80.30 90: 7.37 91: 1.58 92: 27.34 93: 26.12 94:103.24 95:216.00 96:130.18 97: 46.02 98: 15.26 99:213.37 100: 29.48 101: 69.62 102: 68.81 103: 24.53 104: 16.46 105: 47.07 106: 30.64 107: 10.87 108: 56.06 109: 4.55 110: 54.28 111: 20.05 112: 87.80 113: 8.72 114: 22.30 115:279.51 116:226.57 117: 44.78 118: 26.10 119:389.74 120: 19.90 121: 44.01 122: 17.49 123: 9.22 124: 81.32 125: 22.69 126: 18.62 127:592.83 128: 58.67 129: 19.16 130:284.16 131: 45.34 132:198.43 133: 24.28 134:149.32 135: 65.96 136:145.31 137: 14.97 138: 21.13 139:231.84 140:397.43 141:208.18 142:124.61 143:135.61 144: 40.17 145: 88.30 146:159.15 147: 60.90 148:189.27 149:327.51 150: 83.52 151:124.93 152:286.17 153:136.76 154: 23.78 155:249.91 156: 26.65 157:188.10 158: 69.57 159: 40.65 160: 36.29 161:173.55 162: 54.53 163:122.25 164:113.33 165: 66.43 166:223.54 167:137.51 168: 46.46 169: 21.46 170:470.52 171: 68.42 172:498.58 173:131.84 174:306.56 175: 67.30 176: 83.96 177:816.12 178: 25.56 179: 99.06 180:141.54 181:104.80 182: 64.10 183: 46.32 184:349.71 185:141.15 186:545.26 187:138.75 188:276.41 189: 34.65 190:151.16 191:997.92 192:196.35 193: 10.32 194:148.50 195:332.33 196:161.25 197: 40.39 198:134.37 199: 42.90 200:700.00 201: 52.43 202: 48.75 203: 36.88 204: 43.26 205:696.36 206:269.39 207: 85.03 208: 28.33 209:319.31 210: 4.78 211:260.94 212:182.12 213:302.32 214:415.76 215: 76.14 216:354.99 217:410.09 218: 37.87 219:282.77 220: 23.86 221:499.18 222:343.89 223: 28.65 224:354.77 225: 15.99 226: 58.56 227:102.05 228:235.54 229: 11.33 230: 10.11 231:450.01 232:639.73 233:192.61 234: 3.80 235:196.30 236:314.12 237:300.25 238:290.37 239:311.49 240:104.38 241:462.47 242:370.08 243:289.77 244: 80.91 245:383.31 246: 59.49 247: 31.41 248: 92.49 249: 60.58 250:238.41 251:116.09 252:168.72 253:326.55 254:446.13 255: 96.88 256:131.22 257:110.39 258: 62.85 259: 16.40 260: 13.95 261:976.10 262:360.63 263:235.28 264:150.33 265:131.66 266: 3.93 267: 86.63 268: 3.03 269: 67.08 270: 30.14 271: 39.34 272: 37.26 273: 7.54 274: 43.59 275: 72.39 276:559.95 277: 37.28 278:679.28 279: 23.26 280: 97.29 281: 22.09 282:****** 283:137.57 284:128.35 285:187.09 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 278 : : # imaginary freq. 1 : : 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 18.59 -2.02134 ( 1.87%) -1.34966 ( 98.13%) -1.36224 2 30.35 -1.73114 ( 11.96%) -1.20440 ( 88.04%) -1.26738 3 34.49 -1.65555 ( 18.46%) -1.16653 ( 81.54%) -1.25682 4 44.41 -1.50623 ( 38.36%) -1.09165 ( 61.64%) -1.25070 5 45.31 -1.49438 ( 40.28%) -1.08570 ( 59.72%) -1.25032 6 49.85 -1.43812 ( 49.69%) -1.05745 ( 50.31%) -1.24661 7 51.84 -1.41505 ( 53.60%) -1.04586 ( 46.40%) -1.24374 8 60.27 -1.32628 ( 67.86%) -1.00120 ( 32.14%) -1.22179 9 72.66 -1.21647 ( 81.68%) -0.94583 ( 18.32%) -1.16689 10 76.93 -1.18296 ( 84.86%) -0.92889 ( 15.14%) -1.14449 11 80.72 -1.15483 ( 87.17%) -0.91466 ( 12.83%) -1.12401 12 82.17 -1.14444 ( 87.94%) -0.90940 ( 12.06%) -1.11609 13 92.55 -1.07497 ( 92.15%) -0.87415 ( 7.85%) -1.05921 14 100.48 -1.02714 ( 94.22%) -0.84980 ( 5.78%) -1.01689 15 107.99 -0.98528 ( 95.61%) -0.82842 ( 4.39%) -0.97839 16 110.05 -0.97436 ( 95.91%) -0.82283 ( 4.09%) -0.96816 17 118.93 -0.92955 ( 96.97%) -0.79986 ( 3.03%) -0.92563 18 126.31 -0.89488 ( 97.60%) -0.78201 ( 2.40%) -0.89218 19 131.86 -0.87021 ( 97.97%) -0.76927 ( 2.03%) -0.86816 20 138.05 -0.84397 ( 98.31%) -0.75568 ( 1.69%) -0.84247 21 143.60 -0.82152 ( 98.55%) -0.74401 ( 1.45%) -0.82039 22 156.63 -0.77223 ( 98.97%) -0.71828 ( 1.03%) -0.77168 23 163.53 -0.74792 ( 99.13%) -0.70551 ( 0.87%) -0.74755 24 168.55 -0.73095 ( 99.23%) -0.69656 ( 0.77%) -0.73069 25 171.28 -0.72195 ( 99.28%) -0.69180 ( 0.72%) -0.72173 26 181.09 -0.69085 ( 99.42%) -0.67529 ( 0.58%) -0.69076 27 192.58 -0.65679 ( 99.55%) -0.65707 ( 0.45%) -0.65679 28 197.74 -0.64221 ( 99.59%) -0.64923 ( 0.41%) -0.64224 29 201.73 -0.63126 ( 99.62%) -0.64332 ( 0.38%) -0.63131 30 206.39 -0.61876 ( 99.66%) -0.63655 ( 0.34%) -0.61882 31 217.20 -0.59101 ( 99.72%) -0.62142 ( 0.28%) -0.59110 32 225.92 -0.56981 ( 99.76%) -0.60977 ( 0.24%) -0.56991 33 231.66 -0.55637 ( 99.78%) -0.60234 ( 0.22%) -0.55647 34 244.10 -0.52856 ( 99.82%) -0.58684 ( 0.18%) -0.52866 35 250.45 -0.51503 ( 99.84%) -0.57923 ( 0.16%) -0.51513 36 253.88 -0.50790 ( 99.85%) -0.57520 ( 0.15%) -0.50800 37 259.96 -0.49554 ( 99.86%) -0.56820 ( 0.14%) -0.49564 38 263.20 -0.48909 ( 99.87%) -0.56452 ( 0.13%) -0.48919 39 274.71 -0.46702 ( 99.89%) -0.55184 ( 0.11%) -0.46711 40 280.38 -0.45656 ( 99.90%) -0.54579 ( 0.10%) -0.45665 41 282.01 -0.45362 ( 99.90%) -0.54407 ( 0.10%) -0.45371 42 287.02 -0.44469 ( 99.91%) -0.53886 ( 0.09%) -0.44477 43 291.58 -0.43672 ( 99.91%) -0.53419 ( 0.09%) -0.43680 44 294.34 -0.43199 ( 99.92%) -0.53140 ( 0.08%) -0.43207 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.122E+19 26791.448 172.044 163.613 ROT 0.591E+08 888.752 2.981 38.543 INT 0.721E+26 27680.200 175.025 202.156 TR 0.219E+29 1481.254 4.968 45.898 TOT 29161.4543 179.9930 248.0548 1037.8612 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.464717E-01 0.791468E+00 0.117859E+00 0.673609E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -150.375566421361 Eh :: ::.................................................:: :: total energy -151.049175767880 Eh :: :: zero point energy 0.744996440347 Eh :: :: G(RRHO) w/o ZPVE -0.071387093828 Eh :: :: G(RRHO) contrib. 0.673609346519 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 -151.049175767880 Eh | | TOTAL ENTHALPY -150.257707592021 Eh | | TOTAL FREE ENERGY -150.375566421361 Eh | | GRADIENT NORM 0.000586340899 Eh/α | | HOMO-LUMO GAP 0.097323741765 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:11.960 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.659 sec * cpu-time: 0 d, 0 h, 7 min, 45.672 sec * ratio c/w: 11.742 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.348 sec * cpu-time: 0 d, 0 h, 0 min, 4.098 sec * ratio c/w: 11.779 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.083 sec * cpu-time: 0 d, 0 h, 2 min, 36.857 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.937 sec * cpu-time: 0 d, 0 h, 5 min, 2.012 sec * ratio c/w: 11.644 speedup