----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:46:23.783 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 244 : : # atomic orbitals 243 : : # shells 141 : : # electrons 251 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.3000301 -0.137300E+03 0.376E-04 0.06 0.0 T 2 -137.3000294 0.630501E-06 0.469E-03 0.06 2.2 T 3 -137.3000300 -0.618771E-06 0.406E-04 0.06 25.8 T 4 -137.3000301 -0.167535E-07 0.826E-05 0.06 127.0 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7544192 -20.5288 ... ... ... ... 120 2.0000 -0.4224296 -11.4949 121 2.0000 -0.4197366 -11.4216 122 2.0000 -0.4155983 -11.3090 123 2.0000 -0.4132067 -11.2439 124 2.0000 -0.4073249 -11.0839 125 2.0000 -0.3992222 -10.8634 126 0.7315 -0.3341742 -9.0933 (HOMO) 127 0.2230 -0.3320361 -9.0352 (LUMO) 128 0.0363 -0.3301054 -8.9826 129 0.0092 -0.3287739 -8.9464 130 -0.3104659 -8.4482 131 -0.2994752 -8.1491 ... ... ... 243 1.4381272 39.1334 ------------------------------------------------------------- HL-Gap 0.0021381 Eh 0.0582 eV Fermi-level -0.3499600 Eh -9.5229 eV SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 2.365%) Dispersion ... 0 min, 0.002 sec ( 2.000%) classical contributions ... 0 min, 0.000 sec ( 0.275%) integral evaluation ... 0 min, 0.011 sec ( 12.332%) iterations ... 0 min, 0.034 sec ( 39.301%) molecular gradient ... 0 min, 0.037 sec ( 42.935%) printout ... 0 min, 0.001 sec ( 0.765%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.454957966858 Eh :: :: total w/o Gsasa/hb -135.416201375511 Eh :: :: gradient norm 0.084603641939 Eh/a0 :: :: HOMO-LUMO gap 0.058179944789 eV :: ::.................................................:: :: SCC energy -137.300030056303 Eh :: :: -> isotropic ES 0.194265072987 Eh :: :: -> anisotropic ES 0.005548976390 Eh :: :: -> anisotropic XC 0.108194569214 Eh :: :: -> dispersion -0.141335173834 Eh :: :: -> Gsolv -0.085622489886 Eh :: :: -> Gelec -0.046865898540 Eh :: :: -> Gsasa -0.043280471218 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.836296361343 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000004947787 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9802916939871218E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010309 0.010431 0.010453 0.010569 0.010890 0.010998 0.011133 0.011289 0.011447 0.011638 Highest eigenvalues 2.059712 2.062685 2.069536 2.128781 2.134557 2.138613 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.3000301 -0.137300E+03 0.429E-05 0.06 0.0 T 2 -137.3000300 0.768202E-08 0.491E-04 0.06 21.4 T 3 -137.3000301 -0.728210E-08 0.743E-05 0.06 141.1 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.038 sec * total energy : -135.4549580 Eh change 0.1608953E-09 Eh gradient norm : 0.0846035 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3895317 α lambda -0.2009796E-01 maximum displ.: 0.1031048 α in ANC's #66, #61, #152, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.3488654 -0.137349E+03 0.113E+00 0.03 0.0 T 2 -137.1924127 0.156453E+00 0.398E+00 0.71 1.0 T 3 -137.3302010 -0.137788E+00 0.144E+00 0.41 1.0 T 4 -137.3717977 -0.415967E-01 0.802E-01 0.11 1.0 T 5 -137.3894421 -0.176444E-01 0.366E-01 0.02 1.0 T 6 -137.3823755 0.706659E-02 0.407E-01 0.04 1.0 T 7 -137.3916579 -0.928235E-02 0.207E-01 0.04 1.0 T 8 -137.3898377 0.182019E-02 0.354E-01 0.07 1.0 T 9 -137.3925325 -0.269483E-02 0.201E-01 0.02 1.0 T 10 -137.3937155 -0.118294E-02 0.103E-01 0.05 1.0 T 11 -137.3937412 -0.257711E-04 0.111E-01 0.05 1.0 T 12 -137.3940882 -0.346995E-03 0.220E-02 0.04 1.0 T 13 -137.3941055 -0.172717E-04 0.841E-03 0.04 1.2 T 14 -137.3941072 -0.173710E-05 0.610E-03 0.04 1.7 T 15 -137.3941065 0.763895E-06 0.774E-03 0.04 1.4 T 16 -137.3941083 -0.184953E-05 0.724E-04 0.04 14.5 T 17 -137.3941083 -0.711921E-08 0.712E-04 0.04 14.7 T 18 -137.3941083 0.236028E-07 0.121E-03 0.04 8.7 T 19 -137.3941083 -0.460489E-07 0.196E-04 0.04 53.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.036 sec * total energy : -135.4693309 Eh change -0.1437291E-01 Eh gradient norm : 0.0383864 Eh/α predicted -0.1157565E-01 ( -19.46%) displ. norm : 0.4622509 α lambda -0.9428361E-02 maximum displ.: 0.1391381 α in ANC's #66, #60, #61, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.4183481 -0.137418E+03 0.955E-01 0.03 0.0 T 2 -137.2719065 0.146442E+00 0.358E+00 0.60 1.0 T 3 -137.3812022 -0.109296E+00 0.142E+00 0.24 1.0 T 4 -137.4324704 -0.512681E-01 0.529E-01 0.02 1.0 T 5 -137.4444279 -0.119575E-01 0.375E-01 0.01 1.0 T 6 -137.4402577 0.417020E-02 0.320E-01 0.01 1.0 T 7 -137.4444297 -0.417205E-02 0.332E-01 0.04 1.0 T 8 -137.4475438 -0.311405E-02 0.243E-01 0.03 1.0 T 9 -137.4462264 0.131739E-02 0.294E-01 0.01 1.0 T 10 -137.4490936 -0.286720E-02 0.132E-01 0.02 1.0 T 11 -137.4496382 -0.544628E-03 0.200E-02 0.02 1.0 T 12 -137.4496512 -0.129828E-04 0.702E-03 0.02 1.5 T 13 -137.4496432 0.797693E-05 0.150E-02 0.02 1.0 T 14 -137.4496516 -0.843738E-05 0.795E-03 0.01 1.3 T 15 -137.4496535 -0.184345E-05 0.127E-03 0.01 8.3 T 16 -137.4496511 0.237728E-05 0.863E-03 0.01 1.2 T 17 -137.4496536 -0.246417E-05 0.141E-03 0.01 7.4 T 18 -137.4496536 -0.661551E-07 0.440E-04 0.01 23.8 T 19 -137.4496536 -0.418183E-08 0.127E-04 0.02 82.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.037 sec * total energy : -135.4757370 Eh change -0.6406131E-02 Eh gradient norm : 0.0274489 Eh/α predicted -0.5721489E-02 ( -10.69%) displ. norm : 0.4591325 α lambda -0.4460525E-02 maximum displ.: 0.1492204 α in ANC's #38, #11, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.4488607 -0.137449E+03 0.639E-01 0.04 0.0 T 2 -137.3169563 0.131904E+00 0.289E+00 0.40 1.0 T 3 -137.4156348 -0.986784E-01 0.103E+00 0.08 1.0 T 4 -137.4455031 -0.298684E-01 0.562E-01 0.05 1.0 T 5 -137.4470814 -0.157821E-02 0.529E-01 0.08 1.0 T 6 -137.4537709 -0.668951E-02 0.468E-01 0.04 1.0 T 7 -137.4584683 -0.469742E-02 0.265E-01 0.03 1.0 T 8 -137.4595645 -0.109622E-02 0.233E-01 0.01 1.0 T 9 -137.4630065 -0.344197E-02 0.456E-02 0.01 1.0 T 10 -137.4628708 0.135646E-03 0.552E-02 0.02 1.0 T 11 -137.4630472 -0.176385E-03 0.226E-02 0.01 1.0 T 12 -137.4630609 -0.136769E-04 0.116E-02 0.01 1.0 T 13 -137.4630647 -0.383006E-05 0.331E-03 0.01 3.2 T 14 -137.4630651 -0.359599E-06 0.364E-03 0.01 2.9 T 15 -137.4630656 -0.488369E-06 0.141E-03 0.01 7.5 T 16 -137.4630656 -0.479708E-07 0.488E-04 0.01 21.5 T 17 -137.4630656 0.151397E-08 0.543E-04 0.01 19.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.036 sec * total energy : -135.4791294 Eh change -0.3392357E-02 Eh gradient norm : 0.0288765 Eh/α predicted -0.2700489E-02 ( -20.39%) displ. norm : 0.5343046 α lambda -0.3995563E-02 maximum displ.: 0.1757682 α in ANC's #11, #8, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.4568881 -0.137457E+03 0.395E-01 0.05 0.0 T 2 -137.3411672 0.115721E+00 0.238E+00 0.18 1.0 T 3 -137.4556226 -0.114455E+00 0.258E-01 0.04 1.0 T 4 -137.4542706 0.135200E-02 0.288E-01 0.05 1.0 T 5 -137.4561050 -0.183440E-02 0.232E-01 0.07 1.0 T 6 -137.4579439 -0.183893E-02 0.168E-01 0.03 1.0 T 7 -137.4613912 -0.344722E-02 0.630E-02 0.04 1.0 T 8 -137.4615055 -0.114297E-03 0.604E-02 0.04 1.0 T 9 -137.4615565 -0.510263E-04 0.309E-02 0.04 1.0 T 10 -137.4616544 -0.979452E-04 0.142E-02 0.04 1.0 T 11 -137.4616692 -0.148183E-04 0.371E-03 0.04 2.8 T 12 -137.4616696 -0.308893E-06 0.215E-03 0.04 4.9 T 13 -137.4616691 0.492950E-06 0.450E-03 0.04 2.3 T 14 -137.4616697 -0.656064E-06 0.141E-03 0.04 7.5 T 15 -137.4616698 -0.356735E-07 0.841E-04 0.04 12.5 T 16 -137.4616698 -0.662762E-07 0.382E-04 0.04 27.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.037 sec * total energy : -135.4820090 Eh change -0.2879589E-02 Eh gradient norm : 0.0235184 Eh/α predicted -0.2568163E-02 ( -10.81%) displ. norm : 0.4981417 α lambda -0.2810234E-02 maximum displ.: 0.1962152 α in ANC's #8, #11, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.4526915 -0.137453E+03 0.176E-01 0.05 0.0 T 2 -137.4494723 0.321921E-02 0.430E-01 0.07 1.0 T 3 -137.4461386 0.333367E-02 0.233E-01 0.07 1.0 T 4 -137.4495574 -0.341877E-02 0.160E-01 0.06 1.0 T 5 -137.4527978 -0.324041E-02 0.735E-02 0.06 1.0 T 6 -137.4532416 -0.443810E-03 0.419E-02 0.05 1.0 T 7 -137.4532540 -0.124434E-04 0.121E-02 0.06 1.0 T 8 -137.4532577 -0.366640E-05 0.786E-03 0.06 1.3 T 9 -137.4532218 0.359221E-04 0.152E-02 0.05 1.0 T 10 -137.4532596 -0.378441E-04 0.490E-03 0.06 2.1 T 11 -137.4532599 -0.241163E-06 0.215E-03 0.06 4.9 T 12 -137.4532600 -0.179171E-06 0.173E-03 0.06 6.1 T 13 -137.4532603 -0.214209E-06 0.591E-04 0.06 17.7 T 14 -137.4532603 -0.957499E-09 0.381E-04 0.06 27.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.037 sec * total energy : -135.4839965 Eh change -0.1987547E-02 Eh gradient norm : 0.0225257 Eh/α predicted -0.1753792E-02 ( -11.76%) displ. norm : 0.4999416 α lambda -0.2828552E-02 maximum displ.: 0.2210421 α in ANC's #8, #4, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.4438461 -0.137444E+03 0.177E-01 0.06 0.0 T 2 -137.4078114 0.360347E-01 0.527E-01 0.13 1.0 T 3 -137.4347937 -0.269824E-01 0.272E-01 0.03 1.0 T 4 -137.4388457 -0.405196E-02 0.216E-01 0.07 1.0 T 5 -137.4453341 -0.648837E-02 0.761E-02 0.05 1.0 T 6 -137.4456289 -0.294819E-03 0.488E-02 0.05 1.0 T 7 -137.4454239 0.204997E-03 0.401E-02 0.05 1.0 T 8 -137.4456559 -0.232062E-03 0.121E-02 0.05 1.0 T 9 -137.4456532 0.272536E-05 0.112E-02 0.05 1.0 T 10 -137.4456670 -0.137511E-04 0.631E-03 0.05 1.7 T 11 -137.4456694 -0.238786E-05 0.342E-03 0.05 3.1 T 12 -137.4456694 -0.254524E-07 0.283E-03 0.05 3.7 T 13 -137.4456706 -0.122235E-05 0.646E-04 0.05 16.2 T 14 -137.4456706 -0.436958E-08 0.481E-04 0.05 21.8 T 15 -137.4456706 0.258540E-07 0.482E-04 0.05 21.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -135.4863181 Eh change -0.2321635E-02 Eh gradient norm : 0.0323172 Eh/α predicted -0.1767786E-02 ( -23.86%) displ. norm : 0.6758061 α lambda -0.4618191E-02 maximum displ.: 0.3057512 α in ANC's #8, #4, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.4326459 -0.137433E+03 0.299E-01 0.08 0.0 T 2 -137.3740983 0.585476E-01 0.697E-01 0.20 1.0 T 3 -137.4197308 -0.456325E-01 0.341E-01 0.02 1.0 T 4 -137.4247689 -0.503806E-02 0.319E-01 0.11 1.0 T 5 -137.4375272 -0.127583E-01 0.132E-01 0.05 1.0 T 6 -137.4373229 0.204204E-03 0.111E-01 0.06 1.0 T 7 -137.4382633 -0.940348E-03 0.602E-02 0.05 1.0 T 8 -137.4384111 -0.147761E-03 0.316E-02 0.05 1.0 T 9 -137.4383709 0.401125E-04 0.315E-02 0.05 1.0 T 10 -137.4384959 -0.124975E-03 0.136E-02 0.05 1.0 T 11 -137.4385061 -0.101925E-04 0.831E-03 0.05 1.3 T 12 -137.4385152 -0.908704E-05 0.329E-03 0.05 3.2 T 13 -137.4385145 0.705276E-06 0.253E-03 0.05 4.2 T 14 -137.4385151 -0.633180E-06 0.151E-03 0.05 6.9 T 15 -137.4385154 -0.300545E-06 0.608E-04 0.05 17.2 T 16 -137.4385154 0.421469E-07 0.615E-04 0.05 17.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.037 sec * total energy : -135.4911272 Eh change -0.4809095E-02 Eh gradient norm : 0.0493133 Eh/α predicted -0.3363693E-02 ( -30.06%) displ. norm : 0.6098204 α lambda -0.5789808E-02 maximum displ.: 0.2695649 α in ANC's #8, #4, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.4408854 -0.137441E+03 0.294E-01 0.10 0.0 T 2 -137.3746008 0.662846E-01 0.727E-01 0.14 1.0 T 3 -137.4336786 -0.590778E-01 0.291E-01 0.02 1.0 T 4 -137.4372698 -0.359114E-02 0.274E-01 0.12 1.0 T 5 -137.4463977 -0.912793E-02 0.123E-01 0.06 1.0 T 6 -137.4461629 0.234842E-03 0.902E-02 0.07 1.0 T 7 -137.4468431 -0.680199E-03 0.374E-02 0.06 1.0 T 8 -137.4468282 0.148523E-04 0.263E-02 0.05 1.0 T 9 -137.4468745 -0.462430E-04 0.171E-02 0.05 1.0 T 10 -137.4468999 -0.254811E-04 0.792E-03 0.06 1.3 T 11 -137.4468980 0.195046E-05 0.681E-03 0.06 1.5 T 12 -137.4469040 -0.605113E-05 0.254E-03 0.06 4.1 T 13 -137.4469039 0.188169E-06 0.180E-03 0.06 5.8 T 14 -137.4469041 -0.228352E-06 0.121E-03 0.06 8.7 T 15 -137.4469042 -0.150569E-06 0.634E-04 0.06 16.5 T 16 -137.4469043 -0.288872E-07 0.354E-04 0.06 29.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -135.4960890 Eh change -0.4961757E-02 Eh gradient norm : 0.0621340 Eh/α predicted -0.3971469E-02 ( -19.96%) displ. norm : 0.5465791 α lambda -0.1516344E-01 maximum displ.: 0.1793927 α in ANC's #222, #145, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.4994115 -0.137499E+03 0.357E-01 0.23 0.0 T 2 -137.4203948 0.790167E-01 0.782E-01 0.05 1.0 T 3 -137.5011307 -0.807359E-01 0.263E-01 0.17 1.0 T 4 -137.5068509 -0.572015E-02 0.171E-01 0.10 1.0 T 5 -137.5064540 0.396899E-03 0.107E-01 0.06 1.0 T 6 -137.5047489 0.170506E-02 0.130E-01 0.05 1.0 T 7 -137.5075703 -0.282137E-02 0.510E-02 0.09 1.0 T 8 -137.5079085 -0.338192E-03 0.173E-02 0.08 1.0 T 9 -137.5079267 -0.181639E-04 0.802E-03 0.07 1.3 T 10 -137.5079294 -0.271031E-05 0.528E-03 0.08 2.0 T 11 -137.5079305 -0.116371E-05 0.379E-03 0.07 2.8 T 12 -137.5079316 -0.105104E-05 0.267E-03 0.07 3.9 T 13 -137.5079322 -0.623800E-06 0.126E-03 0.07 8.3 T 14 -137.5079323 -0.135418E-06 0.764E-04 0.07 13.7 T 15 -137.5079324 -0.567163E-07 0.400E-04 0.07 26.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.038 sec * total energy : -135.4991013 Eh change -0.3012287E-02 Eh gradient norm : 0.1294216 Eh/α predicted -0.9846743E-02 ( 226.89%) displ. norm : 0.3717234 α lambda -0.2531345E-01 maximum displ.: 0.1328056 α in ANC's #38, #31, #28, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.5211743 -0.137521E+03 0.153E-01 0.07 0.0 T 2 -137.5200449 0.112939E-02 0.213E-01 0.09 1.0 T 3 -137.5163253 0.371962E-02 0.198E-01 0.04 1.0 T 4 -137.5174908 -0.116543E-02 0.176E-01 0.13 1.0 T 5 -137.5208114 -0.332065E-02 0.729E-02 0.07 1.0 T 6 -137.5206484 0.163015E-03 0.717E-02 0.07 1.0 T 7 -137.5212312 -0.582815E-03 0.359E-02 0.08 1.0 T 8 -137.5214416 -0.210430E-03 0.990E-03 0.07 1.1 T 9 -137.5214395 0.213156E-05 0.765E-03 0.07 1.4 T 10 -137.5214406 -0.104765E-05 0.550E-03 0.07 1.9 T 11 -137.5214449 -0.438424E-05 0.211E-03 0.07 5.0 T 12 -137.5214450 -0.511743E-07 0.885E-04 0.07 11.8 T 13 -137.5214451 -0.705599E-07 0.441E-04 0.07 23.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -135.5087999 Eh change -0.9698584E-02 Eh gradient norm : 0.0554095 Eh/α predicted -0.1440562E-01 ( 48.53%) displ. norm : 0.3024109 α lambda -0.5796008E-02 maximum displ.: 0.1340321 α in ANC's #14, #28, #31, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.5112279 -0.137511E+03 0.175E-01 0.07 0.0 T 2 -137.4859785 0.252494E-01 0.499E-01 0.03 1.0 T 3 -137.5046898 -0.187113E-01 0.242E-01 0.20 1.0 T 4 -137.5099392 -0.524943E-02 0.122E-01 0.06 1.0 T 5 -137.5100715 -0.132251E-03 0.125E-01 0.10 1.0 T 6 -137.5119629 -0.189146E-02 0.351E-02 0.08 1.0 T 7 -137.5120881 -0.125191E-03 0.172E-02 0.08 1.0 T 8 -137.5121147 -0.265408E-04 0.430E-03 0.08 2.4 T 9 -137.5121138 0.836772E-06 0.413E-03 0.08 2.5 T 10 -137.5121147 -0.887131E-06 0.215E-03 0.08 4.9 T 11 -137.5121148 -0.981341E-07 0.134E-03 0.08 7.8 T 12 -137.5121149 -0.118051E-06 0.660E-04 0.08 15.9 T 13 -137.5121150 -0.261650E-07 0.300E-04 0.08 34.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.038 sec * total energy : -135.5128367 Eh change -0.4036849E-02 Eh gradient norm : 0.0299105 Eh/α predicted -0.3163035E-02 ( -21.65%) displ. norm : 0.4720317 α lambda -0.4737762E-02 maximum displ.: 0.1890823 α in ANC's #28, #14, #31, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.5160734 -0.137516E+03 0.129E-01 0.08 0.0 T 2 -137.4910636 0.250098E-01 0.424E-01 0.03 1.0 T 3 -137.5128277 -0.217642E-01 0.171E-01 0.16 1.0 T 4 -137.5051174 0.771037E-02 0.252E-01 0.03 1.0 T 5 -137.5152172 -0.100998E-01 0.115E-01 0.12 1.0 T 6 -137.5160842 -0.867025E-03 0.763E-02 0.10 1.0 T 7 -137.5164706 -0.386455E-03 0.475E-02 0.10 1.0 T 8 -137.5166862 -0.215558E-03 0.236E-02 0.09 1.0 T 9 -137.5167564 -0.702530E-04 0.876E-03 0.08 1.2 T 10 -137.5167634 -0.695253E-05 0.429E-03 0.08 2.4 T 11 -137.5167650 -0.161531E-05 0.139E-03 0.08 7.6 T 12 -137.5167651 -0.124841E-06 0.820E-04 0.08 12.8 T 13 -137.5167652 -0.546127E-07 0.322E-04 0.08 32.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -135.5154976 Eh change -0.2660888E-02 Eh gradient norm : 0.0233715 Eh/α predicted -0.2896707E-02 ( 8.86%) displ. norm : 0.3880765 α lambda -0.2151996E-02 maximum displ.: 0.1727710 α in ANC's #14, #11, #28, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.5077513 -0.137508E+03 0.842E-02 0.07 0.0 T 2 -137.5043472 0.340416E-02 0.167E-01 0.11 1.0 T 3 -137.5073747 -0.302756E-02 0.814E-02 0.07 1.0 T 4 -137.5072209 0.153795E-03 0.867E-02 0.11 1.0 T 5 -137.5079566 -0.735661E-03 0.482E-02 0.07 1.0 T 6 -137.5081100 -0.153452E-03 0.278E-02 0.09 1.0 T 7 -137.5081630 -0.529996E-04 0.139E-02 0.08 1.0 T 8 -137.5081848 -0.217860E-04 0.516E-03 0.08 2.0 T 9 -137.5081878 -0.298557E-05 0.206E-03 0.08 5.1 T 10 -137.5081879 -0.127012E-06 0.141E-03 0.08 7.4 T 11 -137.5081881 -0.132776E-06 0.609E-04 0.08 17.2 T 12 -137.5081881 -0.300541E-07 0.283E-04 0.08 37.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -135.5169457 Eh change -0.1448060E-02 Eh gradient norm : 0.0181651 Eh/α predicted -0.1238050E-02 ( -14.50%) displ. norm : 0.4413482 α lambda -0.1735991E-02 maximum displ.: 0.2198509 α in ANC's #14, #28, #20, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.5073205 -0.137507E+03 0.966E-02 0.07 0.0 T 2 -137.5018539 0.546658E-02 0.206E-01 0.17 1.0 T 3 -137.5068499 -0.499602E-02 0.950E-02 0.07 1.0 T 4 -137.5075923 -0.742395E-03 0.560E-02 0.08 1.0 T 5 -137.5078559 -0.263543E-03 0.403E-02 0.09 1.0 T 6 -137.5076204 0.235466E-03 0.419E-02 0.07 1.0 T 7 -137.5079070 -0.286562E-03 0.163E-02 0.09 1.0 T 8 -137.5079225 -0.155593E-04 0.776E-03 0.08 1.4 T 9 -137.5079301 -0.759911E-05 0.353E-03 0.09 3.0 T 10 -137.5079314 -0.129115E-05 0.118E-03 0.08 8.9 T 11 -137.5079315 -0.396009E-07 0.559E-04 0.08 18.8 T 12 -137.5079315 -0.192827E-07 0.358E-04 0.08 29.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.036 sec * total energy : -135.5181416 Eh change -0.1195950E-02 Eh gradient norm : 0.0096656 Eh/α predicted -0.1037079E-02 ( -13.28%) displ. norm : 0.4659608 α lambda -0.1172949E-02 maximum displ.: 0.2013798 α in ANC's #14, #7, #31, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.5171620 -0.137517E+03 0.916E-02 0.09 0.0 T 2 -137.5156960 0.146598E-02 0.150E-01 0.07 1.0 T 3 -137.5158294 -0.133400E-03 0.102E-01 0.12 1.0 T 4 -137.5132931 0.253634E-02 0.149E-01 0.04 1.0 T 5 -137.5164917 -0.319863E-02 0.716E-02 0.10 1.0 T 6 -137.5171277 -0.635958E-03 0.282E-02 0.09 1.0 T 7 -137.5172125 -0.847925E-04 0.142E-02 0.09 1.0 T 8 -137.5172402 -0.277212E-04 0.545E-03 0.09 1.9 T 9 -137.5172433 -0.308916E-05 0.117E-03 0.09 8.9 T 10 -137.5172433 -0.627552E-07 0.907E-04 0.09 11.6 T 11 -137.5172434 -0.554793E-07 0.453E-04 0.09 23.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -135.5188787 Eh change -0.7370672E-03 Eh gradient norm : 0.0080974 Eh/α predicted -0.7138146E-03 ( -3.15%) displ. norm : 0.3868081 α lambda -0.6363387E-03 maximum displ.: 0.1645911 α in ANC's #14, #7, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.5149315 -0.137515E+03 0.849E-02 0.07 0.0 T 2 -137.5100270 0.490455E-02 0.202E-01 0.16 1.0 T 3 -137.5149301 -0.490313E-02 0.701E-02 0.08 1.0 T 4 -137.5152721 -0.342019E-03 0.434E-02 0.09 1.0 T 5 -137.5150132 0.258927E-03 0.537E-02 0.07 1.0 T 6 -137.5153266 -0.313433E-03 0.323E-02 0.09 1.0 T 7 -137.5154263 -0.996935E-04 0.126E-02 0.08 1.0 T 8 -137.5154497 -0.233841E-04 0.453E-03 0.09 2.3 T 9 -137.5154477 0.197316E-05 0.428E-03 0.09 2.4 T 10 -137.5154505 -0.280171E-05 0.797E-04 0.09 13.1 T 11 -137.5154505 -0.912917E-08 0.633E-04 0.08 16.5 T 12 -137.5154506 -0.360524E-07 0.325E-04 0.08 32.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -135.5192414 Eh change -0.3626775E-03 Eh gradient norm : 0.0082273 Eh/α predicted -0.3657782E-03 ( 0.85%) displ. norm : 0.2723570 α lambda -0.3754483E-03 maximum displ.: 0.1119144 α in ANC's #7, #14, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.5178016 -0.137518E+03 0.626E-02 0.09 0.0 T 2 -137.5161347 0.166692E-02 0.139E-01 0.06 1.0 T 3 -137.5159270 0.207658E-03 0.109E-01 0.13 1.0 T 4 -137.5176667 -0.173964E-02 0.399E-02 0.07 1.0 T 5 -137.5176089 0.577550E-04 0.421E-02 0.10 1.0 T 6 -137.5178563 -0.247368E-03 0.145E-02 0.08 1.0 T 7 -137.5178648 -0.853316E-05 0.634E-03 0.09 1.7 T 8 -137.5178687 -0.389434E-05 0.113E-03 0.08 9.3 T 9 -137.5178688 -0.687602E-07 0.620E-04 0.09 16.9 T 10 -137.5178688 0.217884E-08 0.593E-04 0.09 17.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -135.5194375 Eh change -0.1961366E-03 Eh gradient norm : 0.0064454 Eh/α predicted -0.2016503E-03 ( 2.81%) displ. norm : 0.2558321 α lambda -0.2817257E-03 maximum displ.: 0.1125108 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.5173469 -0.137517E+03 0.424E-02 0.08 0.0 T 2 -137.5171505 0.196373E-03 0.635E-02 0.08 1.0 T 3 -137.5172950 -0.144550E-03 0.309E-02 0.09 1.0 T 4 -137.5159735 0.132154E-02 0.903E-02 0.06 1.0 T 5 -137.5171314 -0.115792E-02 0.393E-02 0.10 1.0 T 6 -137.5173601 -0.228653E-03 0.112E-02 0.08 1.0 T 7 -137.5173726 -0.125200E-04 0.412E-03 0.09 2.5 T 8 -137.5173737 -0.109297E-05 0.160E-03 0.09 6.6 T 9 -137.5173739 -0.227265E-06 0.898E-04 0.08 11.7 T 10 -137.5173739 0.257529E-09 0.416E-04 0.08 25.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -135.5196148 Eh change -0.1773253E-03 Eh gradient norm : 0.0055033 Eh/α predicted -0.1500837E-03 ( -15.36%) displ. norm : 0.2287450 α lambda -0.2340400E-03 maximum displ.: 0.1099683 α in ANC's #7, #11, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.5183876 -0.137518E+03 0.398E-02 0.08 0.0 T 2 -137.5178438 0.543756E-03 0.705E-02 0.11 1.0 T 3 -137.5172749 0.568956E-03 0.816E-02 0.06 1.0 T 4 -137.5182272 -0.952345E-03 0.440E-02 0.10 1.0 T 5 -137.5183851 -0.157839E-03 0.168E-02 0.09 1.0 T 6 -137.5184056 -0.205553E-04 0.712E-03 0.09 1.5 T 7 -137.5184088 -0.314267E-05 0.453E-03 0.09 2.3 T 8 -137.5184116 -0.283315E-05 0.150E-03 0.09 7.0 T 9 -137.5184118 -0.244138E-06 0.711E-04 0.08 14.7 T 10 -137.5184118 0.588074E-09 0.267E-04 0.08 39.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.037 sec * total energy : -135.5197914 Eh change -0.1765662E-03 Eh gradient norm : 0.0049225 Eh/α predicted -0.1231468E-03 ( -30.25%) displ. norm : 0.3133046 α lambda -0.2468074E-03 maximum displ.: 0.1411860 α in ANC's #7, #11, #3, ... * RMSD in coord.: 0.4772949 α energy gain -0.6483341E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001139708338267E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010067 0.010152 0.010397 0.010517 0.010560 0.010725 0.010909 0.011187 0.011296 0.011423 0.011615 Highest eigenvalues 2.130462 2.137059 2.148924 2.236337 2.247322 2.312733 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.5178964 -0.137518E+03 0.560E-02 0.08 0.0 T 2 -137.5159773 0.191912E-02 0.114E-01 0.13 1.0 T 3 -137.5167120 -0.734652E-03 0.884E-02 0.06 1.0 T 4 -137.5176699 -0.957929E-03 0.679E-02 0.10 1.0 T 5 -137.5178943 -0.224407E-03 0.226E-02 0.09 1.0 T 6 -137.5179361 -0.418068E-04 0.116E-02 0.09 1.0 T 7 -137.5179549 -0.187684E-04 0.402E-03 0.09 2.6 T 8 -137.5179571 -0.220661E-05 0.176E-03 0.08 6.0 T 9 -137.5179571 -0.353035E-08 0.946E-04 0.08 11.1 T 10 -137.5179572 -0.730174E-07 0.771E-04 0.08 13.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -135.5199646 Eh change -0.1732149E-03 Eh gradient norm : 0.0044024 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0746740 α lambda -0.1036239E-03 maximum displ.: 0.0325487 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.5193887 -0.137519E+03 0.162E-02 0.09 0.0 T 2 -137.5180786 0.131016E-02 0.856E-02 0.06 1.0 T 3 -137.5193757 -0.129713E-02 0.158E-02 0.09 1.0 T 4 -137.5194009 -0.252025E-04 0.923E-03 0.09 1.1 T 5 -137.5194021 -0.123190E-05 0.634E-03 0.08 1.7 T 6 -137.5194028 -0.624286E-06 0.192E-03 0.09 5.5 T 7 -137.5194030 -0.267499E-06 0.143E-03 0.08 7.3 T 8 -137.5194033 -0.241515E-06 0.426E-04 0.08 24.6 T 9 -137.5194033 0.172111E-08 0.249E-04 0.08 42.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.038 sec * total energy : -135.5200469 Eh change -0.8232345E-04 Eh gradient norm : 0.0022636 Eh/α predicted -0.5270698E-04 ( -35.98%) displ. norm : 0.1829103 α lambda -0.1660153E-03 maximum displ.: 0.0879820 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.5210338 -0.137521E+03 0.362E-02 0.09 0.0 T 2 -137.5205152 0.518596E-03 0.635E-02 0.07 1.0 T 3 -137.5200857 0.429554E-03 0.751E-02 0.12 1.0 T 4 -137.5210099 -0.924238E-03 0.252E-02 0.08 1.0 T 5 -137.5210123 -0.235772E-05 0.186E-02 0.08 1.0 T 6 -137.5210380 -0.257310E-04 0.782E-03 0.09 1.3 T 7 -137.5210459 -0.791189E-05 0.292E-03 0.09 3.6 T 8 -137.5210465 -0.626461E-06 0.810E-04 0.08 12.9 T 9 -137.5210465 -0.119492E-07 0.325E-04 0.08 32.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -135.5201351 Eh change -0.8820322E-04 Eh gradient norm : 0.0030226 Eh/α predicted -0.8579042E-04 ( -2.74%) displ. norm : 0.1142219 α lambda -0.6682132E-04 maximum displ.: 0.0607211 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.5205423 -0.137521E+03 0.214E-02 0.09 0.0 T 2 -137.5203567 0.185583E-03 0.390E-02 0.07 1.0 T 3 -137.5201346 0.222055E-03 0.489E-02 0.10 1.0 T 4 -137.5205384 -0.403722E-03 0.129E-02 0.08 1.0 T 5 -137.5205343 0.404776E-05 0.992E-03 0.08 1.1 T 6 -137.5205445 -0.102181E-04 0.356E-03 0.09 2.9 T 7 -137.5205460 -0.149544E-05 0.128E-03 0.08 8.2 T 8 -137.5205461 -0.622004E-07 0.556E-04 0.08 18.8 T 9 -137.5205461 -0.420403E-08 0.219E-04 0.08 47.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.038 sec * total energy : -135.5201847 Eh change -0.4954601E-04 Eh gradient norm : 0.0027231 Eh/α predicted -0.3384667E-04 ( -31.69%) displ. norm : 0.1828076 α lambda -0.8968698E-04 maximum displ.: 0.0966185 α in ANC's #4, #14, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.5194732 -0.137519E+03 0.306E-02 0.08 0.0 T 2 -137.5193007 0.172514E-03 0.471E-02 0.10 1.0 T 3 -137.5185129 0.787774E-03 0.739E-02 0.06 1.0 T 4 -137.5193981 -0.885120E-03 0.260E-02 0.09 1.0 T 5 -137.5194645 -0.664201E-04 0.132E-02 0.08 1.0 T 6 -137.5194743 -0.978375E-05 0.501E-03 0.09 2.1 T 7 -137.5194781 -0.385300E-05 0.229E-03 0.09 4.6 T 8 -137.5194786 -0.504043E-06 0.711E-04 0.09 14.8 T 9 -137.5194787 -0.472619E-07 0.372E-04 0.08 28.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.038 sec * total energy : -135.5202596 Eh change -0.7494800E-04 Eh gradient norm : 0.0023688 Eh/α predicted -0.4634270E-04 ( -38.17%) displ. norm : 0.3168158 α lambda -0.1348978E-03 maximum displ.: 0.1691940 α in ANC's #4, #14, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.5180053 -0.137518E+03 0.515E-02 0.08 0.0 T 2 -137.5168979 0.110735E-02 0.970E-02 0.12 1.0 T 3 -137.5151224 0.177557E-02 0.129E-01 0.05 1.0 T 4 -137.5178546 -0.273224E-02 0.416E-02 0.10 1.0 T 5 -137.5180024 -0.147821E-03 0.217E-02 0.09 1.0 T 6 -137.5180162 -0.137558E-04 0.995E-03 0.09 1.1 T 7 -137.5180315 -0.152814E-04 0.491E-03 0.09 2.1 T 8 -137.5180342 -0.269401E-05 0.181E-03 0.09 5.8 T 9 -137.5180346 -0.463335E-06 0.607E-04 0.08 17.3 T 10 -137.5180346 0.111846E-07 0.377E-04 0.08 27.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -135.5203609 Eh change -0.1012820E-03 Eh gradient norm : 0.0029150 Eh/α predicted -0.7422662E-04 ( -26.71%) displ. norm : 0.2931889 α lambda -0.9821240E-04 maximum displ.: 0.1625729 α in ANC's #4, #5, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.5177418 -0.137518E+03 0.436E-02 0.08 0.0 T 2 -137.5169072 0.834625E-03 0.798E-02 0.11 1.0 T 3 -137.5160706 0.836561E-03 0.986E-02 0.06 1.0 T 4 -137.5176159 -0.154535E-02 0.411E-02 0.10 1.0 T 5 -137.5177436 -0.127657E-03 0.166E-02 0.09 1.0 T 6 -137.5177484 -0.476670E-05 0.862E-03 0.09 1.2 T 7 -137.5177595 -0.111648E-04 0.416E-03 0.09 2.5 T 8 -137.5177613 -0.179013E-05 0.182E-03 0.09 5.8 T 9 -137.5177618 -0.523185E-06 0.546E-04 0.08 19.2 T 10 -137.5177618 0.167267E-07 0.440E-04 0.08 23.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -135.5204383 Eh change -0.7744912E-04 Eh gradient norm : 0.0028699 Eh/α predicted -0.5332880E-04 ( -31.14%) displ. norm : 0.2751185 α lambda -0.9451398E-04 maximum displ.: 0.1596498 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.5188440 -0.137519E+03 0.387E-02 0.08 0.0 T 2 -137.5184971 0.346902E-03 0.539E-02 0.10 1.0 T 3 -137.5171678 0.132937E-02 0.972E-02 0.06 1.0 T 4 -137.5186889 -0.152113E-02 0.462E-02 0.10 1.0 T 5 -137.5188348 -0.145905E-03 0.126E-02 0.09 1.0 T 6 -137.5188452 -0.103599E-04 0.673E-03 0.09 1.6 T 7 -137.5188512 -0.598635E-05 0.301E-03 0.09 3.5 T 8 -137.5188520 -0.872379E-06 0.170E-03 0.09 6.2 T 9 -137.5188525 -0.472621E-06 0.523E-04 0.08 20.0 T 10 -137.5188525 -0.172349E-07 0.319E-04 0.08 32.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -135.5205164 Eh change -0.7802757E-04 Eh gradient norm : 0.0021661 Eh/α predicted -0.5083410E-04 ( -34.85%) displ. norm : 0.3179955 α lambda -0.1052433E-03 maximum displ.: 0.1913729 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.5202262 -0.137520E+03 0.434E-02 0.09 0.0 T 2 -137.5201935 0.327051E-04 0.341E-02 0.09 1.0 T 3 -137.5183490 0.184446E-02 0.106E-01 0.06 1.0 T 4 -137.5194610 -0.111201E-02 0.764E-02 0.11 1.0 T 5 -137.5202136 -0.752535E-03 0.112E-02 0.09 1.0 T 6 -137.5202260 -0.124442E-04 0.529E-03 0.09 2.0 T 7 -137.5202283 -0.231369E-05 0.228E-03 0.09 4.6 T 8 -137.5202291 -0.813522E-06 0.810E-04 0.09 12.9 T 9 -137.5202292 -0.422756E-07 0.413E-04 0.09 25.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -135.5206049 Eh change -0.8855017E-04 Eh gradient norm : 0.0021966 Eh/α predicted -0.5794415E-04 ( -34.56%) displ. norm : 0.3370281 α lambda -0.1105142E-03 maximum displ.: 0.2065158 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.5212122 -0.137521E+03 0.454E-02 0.09 0.0 T 2 -137.5211779 0.342820E-04 0.309E-02 0.08 1.0 T 3 -137.5196912 0.148668E-02 0.968E-02 0.13 1.0 T 4 -137.5207258 -0.103452E-02 0.618E-02 0.07 1.0 T 5 -137.5211868 -0.461022E-03 0.141E-02 0.09 1.0 T 6 -137.5212081 -0.213443E-04 0.680E-03 0.09 1.5 T 7 -137.5212155 -0.741758E-05 0.174E-03 0.09 6.0 T 8 -137.5212159 -0.344296E-06 0.943E-04 0.09 11.1 T 9 -137.5212159 -0.679236E-08 0.372E-04 0.09 28.2 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.038 sec * total energy : -135.5207017 Eh change -0.9677407E-04 Eh gradient norm : 0.0026865 Eh/α predicted -0.6153414E-04 ( -36.41%) displ. norm : 0.3760597 α lambda -0.1290781E-03 maximum displ.: 0.2309372 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.5216557 -0.137522E+03 0.504E-02 0.09 0.0 T 2 -137.5213763 0.279340E-03 0.475E-02 0.08 1.0 T 3 -137.5194414 0.193497E-02 0.114E-01 0.15 1.0 T 4 -137.5213049 -0.186349E-02 0.555E-02 0.09 1.0 T 5 -137.5215906 -0.285731E-03 0.236E-02 0.10 1.0 T 6 -137.5216438 -0.532241E-04 0.125E-02 0.09 1.0 T 7 -137.5216655 -0.216607E-04 0.453E-03 0.09 2.3 T 8 -137.5216682 -0.269537E-05 0.131E-03 0.09 8.0 T 9 -137.5216683 -0.935106E-07 0.440E-04 0.09 23.8 T 10 -137.5216682 0.245795E-07 0.478E-04 0.09 21.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -135.5208190 Eh change -0.1173164E-03 Eh gradient norm : 0.0028493 Eh/α predicted -0.7366825E-04 ( -37.21%) displ. norm : 0.4678194 α lambda -0.1691653E-03 maximum displ.: 0.2854893 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.5213458 -0.137521E+03 0.632E-02 0.10 0.0 T 2 -137.5201414 0.120431E-02 0.866E-02 0.06 1.0 T 3 -137.5190158 0.112566E-02 0.121E-01 0.15 1.0 T 4 -137.5208073 -0.179148E-02 0.677E-02 0.10 1.0 T 5 -137.5212098 -0.402572E-03 0.353E-02 0.10 1.0 T 6 -137.5213283 -0.118451E-03 0.204E-02 0.10 1.0 T 7 -137.5213800 -0.516963E-04 0.918E-03 0.09 1.1 T 8 -137.5213915 -0.115606E-04 0.263E-03 0.09 4.0 T 9 -137.5213921 -0.530375E-06 0.824E-04 0.09 12.7 T 10 -137.5213916 0.473559E-06 0.179E-03 0.09 5.9 T 11 -137.5213920 -0.443512E-06 0.673E-04 0.09 15.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -135.5209735 Eh change -0.1545281E-03 Eh gradient norm : 0.0026879 Eh/α predicted -0.1030947E-03 ( -33.28%) displ. norm : 0.5419266 α lambda -0.2040012E-03 maximum displ.: 0.3301434 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.5204787 -0.137520E+03 0.740E-02 0.10 0.0 T 2 -137.5188494 0.162935E-02 0.102E-01 0.06 1.0 T 3 -137.5177803 0.106906E-02 0.133E-01 0.17 1.0 T 4 -137.5200491 -0.226878E-02 0.669E-02 0.11 1.0 T 5 -137.5203566 -0.307515E-03 0.372E-02 0.11 1.0 T 6 -137.5205124 -0.155769E-03 0.197E-02 0.10 1.0 T 7 -137.5205660 -0.535547E-04 0.638E-03 0.10 1.6 T 8 -137.5205706 -0.466338E-05 0.223E-03 0.09 4.7 T 9 -137.5205708 -0.196130E-06 0.117E-03 0.09 9.0 T 10 -137.5205702 0.575433E-06 0.203E-03 0.09 5.2 T 11 -137.5205708 -0.582927E-06 0.763E-04 0.09 13.7 T 12 -137.5205709 -0.822459E-07 0.124E-04 0.09 84.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -135.5211622 Eh change -0.1886918E-03 Eh gradient norm : 0.0025512 Eh/α predicted -0.1319613E-03 ( -30.07%) displ. norm : 0.6102068 α lambda -0.2443581E-03 maximum displ.: 0.3723193 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.5194689 -0.137519E+03 0.840E-02 0.11 0.0 T 2 -137.5180066 0.146232E-02 0.102E-01 0.07 1.0 T 3 -137.5165872 0.141936E-02 0.139E-01 0.18 1.0 T 4 -137.5191869 -0.259970E-02 0.650E-02 0.11 1.0 T 5 -137.5193965 -0.209573E-03 0.369E-02 0.11 1.0 T 6 -137.5195790 -0.182541E-03 0.147E-02 0.10 1.0 T 7 -137.5196086 -0.295792E-04 0.354E-03 0.10 3.0 T 8 -137.5196089 -0.298997E-06 0.194E-03 0.10 5.4 T 9 -137.5196092 -0.276431E-06 0.150E-03 0.10 7.0 T 10 -137.5196087 0.450914E-06 0.181E-03 0.10 5.8 T 11 -137.5196092 -0.534518E-06 0.390E-04 0.10 26.9 T 12 -137.5196093 -0.161864E-07 0.155E-04 0.10 67.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -135.5213825 Eh change -0.2202772E-03 Eh gradient norm : 0.0029527 Eh/α predicted -0.1676790E-03 ( -23.88%) displ. norm : 0.6137358 α lambda -0.2478418E-03 maximum displ.: 0.3791932 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.5187734 -0.137519E+03 0.844E-02 0.11 0.0 T 2 -137.5172971 0.147637E-02 0.104E-01 0.07 1.0 T 3 -137.5161883 0.110880E-02 0.133E-01 0.18 1.0 T 4 -137.5185556 -0.236734E-02 0.624E-02 0.11 1.0 T 5 -137.5187328 -0.177228E-03 0.340E-02 0.12 1.0 T 6 -137.5188912 -0.158362E-03 0.129E-02 0.11 1.0 T 7 -137.5189138 -0.226243E-04 0.296E-03 0.10 3.5 T 8 -137.5189142 -0.344151E-06 0.155E-03 0.10 6.8 T 9 -137.5189142 0.515286E-08 0.107E-03 0.10 9.8 T 10 -137.5189139 0.249735E-06 0.133E-03 0.10 7.9 T 11 -137.5189142 -0.270053E-06 0.478E-04 0.10 21.9 T 12 -137.5189142 -0.251250E-07 0.172E-04 0.10 61.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -135.5215993 Eh change -0.2168276E-03 Eh gradient norm : 0.0034915 Eh/α predicted -0.1706048E-03 ( -21.32%) displ. norm : 0.6115786 α lambda -0.2358627E-03 maximum displ.: 0.3837546 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.5184198 -0.137518E+03 0.842E-02 0.12 0.0 T 2 -137.5171662 0.125358E-02 0.100E-01 0.07 1.0 T 3 -137.5161883 0.977929E-03 0.124E-01 0.18 1.0 T 4 -137.5182343 -0.204597E-02 0.608E-02 0.11 1.0 T 5 -137.5184008 -0.166524E-03 0.307E-02 0.12 1.0 T 6 -137.5185384 -0.137558E-03 0.104E-02 0.11 1.0 T 7 -137.5185513 -0.129254E-04 0.326E-03 0.11 3.2 T 8 -137.5185522 -0.965770E-06 0.119E-03 0.11 8.8 T 9 -137.5185522 0.361797E-07 0.112E-03 0.11 9.3 T 10 -137.5185521 0.101775E-06 0.100E-03 0.11 10.5 T 11 -137.5185523 -0.149427E-06 0.376E-04 0.11 27.9 T 12 -137.5185523 -0.120650E-07 0.166E-04 0.11 63.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.037 sec * total energy : -135.5217950 Eh change -0.1956566E-03 Eh gradient norm : 0.0035447 Eh/α predicted -0.1620426E-03 ( -17.18%) displ. norm : 0.5429776 α lambda -0.1847020E-03 maximum displ.: 0.3482933 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.5188333 -0.137519E+03 0.747E-02 0.12 0.0 T 2 -137.5180442 0.789184E-03 0.860E-02 0.08 1.0 T 3 -137.5172409 0.803212E-03 0.106E-01 0.17 1.0 T 4 -137.5186485 -0.140761E-02 0.563E-02 0.11 1.0 T 5 -137.5188251 -0.176596E-03 0.244E-02 0.12 1.0 T 6 -137.5189185 -0.933872E-04 0.829E-03 0.11 1.3 T 7 -137.5189232 -0.468820E-05 0.403E-03 0.11 2.6 T 8 -137.5189255 -0.226535E-05 0.149E-03 0.11 7.0 T 9 -137.5189255 -0.406230E-07 0.613E-04 0.11 17.1 T 10 -137.5189255 -0.161750E-07 0.414E-04 0.11 25.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -135.5219389 Eh change -0.1439392E-03 Eh gradient norm : 0.0030927 Eh/α predicted -0.1195796E-03 ( -16.92%) displ. norm : 0.4343292 α lambda -0.1260906E-03 maximum displ.: 0.2865551 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.5195473 -0.137520E+03 0.608E-02 0.12 0.0 T 2 -137.5192124 0.334908E-03 0.657E-02 0.09 1.0 T 3 -137.5186640 0.548396E-03 0.799E-02 0.15 1.0 T 4 -137.5191889 -0.524854E-03 0.582E-02 0.10 1.0 T 5 -137.5195223 -0.333371E-03 0.209E-02 0.12 1.0 T 6 -137.5195855 -0.631943E-04 0.840E-03 0.11 1.2 T 7 -137.5195930 -0.753454E-05 0.373E-03 0.11 2.8 T 8 -137.5195948 -0.180894E-05 0.140E-03 0.11 7.5 T 9 -137.5195949 -0.122296E-06 0.547E-04 0.11 19.2 T 10 -137.5195950 -0.314009E-07 0.337E-04 0.11 31.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.037 sec * total energy : -135.5220363 Eh change -0.9738719E-04 Eh gradient norm : 0.0024963 Eh/α predicted -0.7493868E-04 ( -23.05%) displ. norm : 0.3332347 α lambda -0.9442106E-04 maximum displ.: 0.2246307 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.5208013 -0.137521E+03 0.490E-02 0.12 0.0 T 2 -137.5207371 0.642102E-04 0.486E-02 0.10 1.0 T 3 -137.5206041 0.132979E-03 0.460E-02 0.13 1.0 T 4 -137.5194902 0.111389E-02 0.881E-02 0.08 1.0 T 5 -137.5207750 -0.128483E-02 0.174E-02 0.12 1.0 T 6 -137.5208159 -0.408485E-04 0.611E-03 0.11 1.7 T 7 -137.5208200 -0.413046E-05 0.299E-03 0.11 3.5 T 8 -137.5208209 -0.906264E-06 0.144E-03 0.11 7.3 T 9 -137.5208212 -0.293041E-06 0.359E-04 0.11 29.2 T 10 -137.5208212 0.317380E-08 0.336E-04 0.11 31.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -135.5221085 Eh change -0.7214274E-04 Eh gradient norm : 0.0022002 Eh/α predicted -0.5245450E-04 ( -27.29%) displ. norm : 0.2963741 α lambda -0.8237523E-04 maximum displ.: 0.1997223 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.5213983 -0.137521E+03 0.465E-02 0.11 0.0 T 2 -137.5213849 0.133891E-04 0.448E-02 0.11 1.0 T 3 -137.5213900 -0.510004E-05 0.317E-02 0.12 1.0 T 4 -137.5207943 0.595695E-03 0.594E-02 0.09 1.0 T 5 -137.5213847 -0.590390E-03 0.124E-02 0.12 1.0 T 6 -137.5214077 -0.230065E-04 0.257E-03 0.11 4.1 T 7 -137.5214079 -0.185771E-06 0.110E-03 0.11 9.6 T 8 -137.5214079 -0.302506E-07 0.548E-04 0.11 19.1 T 9 -137.5214079 -0.930584E-08 0.268E-04 0.11 39.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.038 sec * total energy : -135.5221686 Eh change -0.6012641E-04 Eh gradient norm : 0.0023436 Eh/α predicted -0.4480747E-04 ( -25.48%) displ. norm : 0.2253404 α lambda -0.6425910E-04 maximum displ.: 0.1496915 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.5224226 -0.137522E+03 0.387E-02 0.11 0.0 T 2 -137.5224171 0.552600E-05 0.384E-02 0.11 1.0 T 3 -137.5224217 -0.460981E-05 0.253E-02 0.11 1.0 T 4 -137.5223062 0.115549E-03 0.272E-02 0.13 1.0 T 5 -137.5224096 -0.103464E-03 0.108E-02 0.11 1.0 T 6 -137.5224268 -0.171606E-04 0.236E-03 0.11 4.4 T 7 -137.5224271 -0.342205E-06 0.690E-04 0.11 15.2 T 8 -137.5224271 0.256412E-08 0.494E-04 0.11 21.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.037 sec * total energy : -135.5222121 Eh change -0.4353710E-04 Eh gradient norm : 0.0021841 Eh/α predicted -0.3376164E-04 ( -22.45%) displ. norm : 0.1688317 α lambda -0.4307020E-04 maximum displ.: 0.1142295 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.5222595 -0.137522E+03 0.311E-02 0.11 0.0 T 2 -137.5222475 0.120582E-04 0.287E-02 0.11 1.0 T 3 -137.5221846 0.628378E-04 0.304E-02 0.12 1.0 T 4 -137.5216429 0.541770E-03 0.601E-02 0.09 1.0 T 5 -137.5222540 -0.611120E-03 0.785E-03 0.12 1.3 T 6 -137.5222611 -0.707998E-05 0.254E-03 0.11 4.1 T 7 -137.5222615 -0.453934E-06 0.904E-04 0.11 11.6 T 8 -137.5222616 -0.748477E-07 0.549E-04 0.11 19.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -135.5222427 Eh change -0.3058360E-04 Eh gradient norm : 0.0016988 Eh/α predicted -0.2215274E-04 ( -27.57%) displ. norm : 0.1815750 α lambda -0.3096016E-04 maximum displ.: 0.1234971 α in ANC's #4, #6, #7, ... * RMSD in coord.: 0.7176038 α energy gain -0.2451332E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9987966816272485E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010131 0.010250 0.010480 0.010597 0.010722 0.010892 0.011009 0.011232 0.011305 0.011531 0.011694 Highest eigenvalues 2.136905 2.139120 2.145636 2.240587 2.244095 2.311816 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.5225125 -0.137523E+03 0.368E-02 0.12 0.0 T 2 -137.5224350 0.774552E-04 0.364E-02 0.10 1.0 T 3 -137.5221509 0.284102E-03 0.505E-02 0.14 1.0 T 4 -137.5222364 -0.854934E-04 0.488E-02 0.10 1.0 T 5 -137.5225014 -0.264931E-03 0.106E-02 0.12 1.0 T 6 -137.5225150 -0.136629E-04 0.383E-03 0.11 2.7 T 7 -137.5225164 -0.140626E-05 0.140E-03 0.11 7.5 T 8 -137.5225166 -0.226422E-06 0.724E-04 0.11 14.5 T 9 -137.5225167 -0.991250E-08 0.308E-04 0.11 34.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -135.5222705 Eh change -0.2776783E-04 Eh gradient norm : 0.0014725 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0367490 α lambda -0.1028580E-04 maximum displ.: 0.0164518 α in ANC's #4, #18, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.5223436 -0.137522E+03 0.886E-03 0.11 0.0 T 2 -137.5223434 0.138996E-06 0.653E-03 0.11 1.6 T 3 -137.5223405 0.293221E-05 0.744E-03 0.11 1.4 T 4 -137.5223106 0.298483E-04 0.135E-02 0.11 1.0 T 5 -137.5223437 -0.330200E-04 0.115E-03 0.11 9.2 T 6 -137.5223438 -0.123430E-06 0.540E-04 0.11 19.4 T 7 -137.5223438 -0.677636E-08 0.159E-04 0.11 65.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.038 sec * total energy : -135.5222831 Eh change -0.1264464E-04 Eh gradient norm : 0.0006339 Eh/α predicted -0.5516497E-05 ( -56.37%) displ. norm : 0.1019699 α lambda -0.1896525E-04 maximum displ.: 0.0468384 α in ANC's #4, #18, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -137.5220923 -0.137522E+03 0.232E-02 0.11 0.0 T 2 -137.5220834 0.891190E-05 0.194E-02 0.11 1.0 T 3 -137.5220090 0.743598E-04 0.260E-02 0.12 1.0 T 4 -137.5218405 0.168503E-03 0.387E-02 0.10 1.0 T 5 -137.5220921 -0.251549E-03 0.474E-03 0.11 2.2 T 6 -137.5220937 -0.158152E-05 0.164E-03 0.11 6.4 T 7 -137.5220938 -0.182403E-06 0.552E-04 0.11 19.0 T 8 -137.5220939 -0.336285E-07 0.317E-04 0.11 33.1 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.038 sec * total energy : -135.5223002 Eh change -0.1707034E-04 Eh gradient norm : 0.0014109 Eh/α predicted -0.9527491E-05 ( -44.19%) displ. norm : 0.0907314 α lambda -0.1141214E-04 maximum displ.: 0.0467725 α in ANC's #4, #18, #10, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -137.5220670 -0.137522E+03 0.190E-02 0.11 0.0 T 2 -137.5220652 0.171925E-05 0.133E-02 0.11 1.0 T 3 -137.5220187 0.464987E-04 0.212E-02 0.12 1.0 T 4 -137.5219148 0.103902E-03 0.295E-02 0.10 1.0 T 5 -137.5220670 -0.152190E-03 0.222E-03 0.11 4.7 T 6 -137.5220675 -0.485014E-06 0.867E-04 0.11 12.1 T 7 -137.5220676 -0.449775E-07 0.362E-04 0.11 29.0 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.038 sec * total energy : -135.5223104 Eh change -0.1017140E-04 Eh gradient norm : 0.0013305 Eh/α predicted -0.5728646E-05 ( -43.68%) displ. norm : 0.0740675 α lambda -0.8273250E-05 maximum displ.: 0.0401938 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -137.5221864 -0.137522E+03 0.152E-02 0.11 0.0 T 2 -137.5221853 0.116038E-05 0.101E-02 0.11 1.0 T 3 -137.5221435 0.418231E-04 0.184E-02 0.11 1.0 T 4 -137.5221160 0.274416E-04 0.206E-02 0.12 1.0 T 5 -137.5221869 -0.708499E-04 0.173E-03 0.11 6.1 T 6 -137.5221868 0.199000E-07 0.898E-04 0.11 11.7 T 7 -137.5221869 -0.605654E-07 0.232E-04 0.11 45.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.037 sec * total energy : -135.5223204 Eh change -0.1005913E-04 Eh gradient norm : 0.0007519 Eh/α predicted -0.4149448E-05 ( -58.75%) displ. norm : 0.1246821 α lambda -0.1246022E-04 maximum displ.: 0.0698788 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -137.5223496 -0.137522E+03 0.249E-02 0.11 0.0 T 2 -137.5223364 0.131873E-04 0.177E-02 0.12 1.0 T 3 -137.5217557 0.580740E-03 0.592E-02 0.09 1.0 T 4 -137.5222871 -0.531347E-03 0.239E-02 0.12 1.0 T 5 -137.5223503 -0.632832E-04 0.379E-03 0.11 2.8 T 6 -137.5223505 -0.205401E-06 0.216E-03 0.11 4.9 T 7 -137.5223512 -0.629607E-06 0.675E-04 0.11 15.5 T 8 -137.5223512 -0.452875E-07 0.296E-04 0.11 35.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -135.5223333 Eh change -0.1286602E-04 Eh gradient norm : 0.0006665 Eh/α predicted -0.6277149E-05 ( -51.21%) displ. norm : 0.0894168 α lambda -0.6031480E-05 maximum displ.: 0.0523454 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -137.5224600 -0.137522E+03 0.166E-02 0.11 0.0 T 2 -137.5224504 0.955891E-05 0.138E-02 0.12 1.0 T 3 -137.5223072 0.143177E-03 0.309E-02 0.10 1.0 T 4 -137.5224140 -0.106727E-03 0.207E-02 0.12 1.0 T 5 -137.5224606 -0.466435E-04 0.174E-03 0.11 6.0 T 6 -137.5224606 -0.494124E-07 0.119E-03 0.11 8.8 T 7 -137.5224608 -0.163426E-06 0.360E-04 0.11 29.1 T 8 -137.5224608 -0.498176E-08 0.233E-04 0.11 45.1 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.037 sec * total energy : -135.5223399 Eh change -0.6642143E-05 Eh gradient norm : 0.0008347 Eh/α predicted -0.3033739E-05 ( -54.33%) displ. norm : 0.0766445 α lambda -0.5155709E-05 maximum displ.: 0.0453521 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -137.5225340 -0.137523E+03 0.132E-02 0.11 0.0 T 2 -137.5225231 0.109714E-04 0.140E-02 0.12 1.0 T 3 -137.5224770 0.460452E-04 0.192E-02 0.10 1.0 T 4 -137.5225012 -0.241390E-04 0.168E-02 0.12 1.0 T 5 -137.5225346 -0.334761E-04 0.161E-03 0.11 6.5 T 6 -137.5225346 -0.378199E-08 0.915E-04 0.11 11.5 T 7 -137.5225347 -0.572535E-07 0.317E-04 0.11 33.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.036 sec * total energy : -135.5223459 Eh change -0.5987099E-05 Eh gradient norm : 0.0006034 Eh/α predicted -0.2584792E-05 ( -56.83%) displ. norm : 0.0877573 α lambda -0.5617542E-05 maximum displ.: 0.0517394 α in ANC's #4, #6, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -137.5225205 -0.137523E+03 0.135E-02 0.11 0.0 T 2 -137.5225153 0.518251E-05 0.151E-02 0.11 1.0 T 3 -137.5224984 0.169198E-04 0.134E-02 0.11 1.0 T 4 -137.5224514 0.469329E-04 0.212E-02 0.12 1.0 T 5 -137.5225209 -0.694428E-04 0.181E-03 0.11 5.8 T 6 -137.5225209 -0.487005E-07 0.860E-04 0.11 12.2 T 7 -137.5225210 -0.205189E-07 0.295E-04 0.11 35.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -135.5223522 Eh change -0.6235907E-05 Eh gradient norm : 0.0003871 Eh/α predicted -0.2820596E-05 ( -54.77%) displ. norm : 0.0889188 α lambda -0.4583796E-05 maximum displ.: 0.0526159 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -137.5224249 -0.137522E+03 0.132E-02 0.11 0.0 T 2 -137.5224219 0.301904E-05 0.151E-02 0.11 1.0 T 3 -137.5224137 0.815344E-05 0.109E-02 0.11 1.0 T 4 -137.5223369 0.768232E-04 0.232E-02 0.12 1.0 T 5 -137.5224251 -0.882660E-04 0.200E-03 0.11 5.2 T 6 -137.5224252 -0.102074E-06 0.721E-04 0.11 14.5 T 7 -137.5224253 -0.758547E-08 0.260E-04 0.11 40.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.037 sec * total energy : -135.5223571 Eh change -0.4919721E-05 Eh gradient norm : 0.0004898 Eh/α predicted -0.2301665E-05 ( -53.22%) displ. norm : 0.0764039 α lambda -0.3070239E-05 maximum displ.: 0.0456554 α in ANC's #4, #6, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 52 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0673991 Eh -42.2936 kcal/mol total RMSD : 0.9893343 a0 0.5235 Å total power (kW/mol): -3.4030065 (step) -24.1565 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.325 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.289 sec ( 3.942%) ANC generation ... 0 min, 0.019 sec ( 0.264%) coordinate transformation ... 0 min, 0.003 sec ( 0.047%) single point calculation ... 0 min, 6.971 sec ( 95.159%) optimization log ... 0 min, 0.018 sec ( 0.243%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.013 sec ( 0.174%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -2.51685734165779 1.81343482606099 4.21417671903418 Mo -3.96171778930760 2.85465118682748 4.89184578085264 N -5.27448038626287 1.82389315905062 5.85111488178152 C -4.94912313341507 1.09672741421285 7.06643183882738 C -3.42896628466708 1.04638489061615 7.19234853024578 N -2.88525119258625 2.32533315212341 6.70128006454724 C -1.46502444216796 2.17275773673209 6.35122564645865 C -1.37874372965423 1.41504245260111 5.02793791540985 C -3.04687397580148 3.36133940613574 7.73843695551413 C -3.16082583756669 4.71489272871574 7.04329688394859 N -3.96411095526872 4.50534292873104 5.85012109332422 H -0.43637931138339 1.66166245786406 4.51969973638620 H -1.38113561204152 0.32488894418516 5.18690925990454 H -1.03829472483763 3.17202151340481 6.21950481269734 H -0.91399771299809 1.65345142062660 7.14602796666771 H -3.64296155006444 5.43442969421200 7.71786121124605 H -2.16504829218751 5.11629773126588 6.80199631186982 H -3.97897700504451 3.17362312264495 8.27855264240255 H -2.21671618265987 3.33812553695265 8.45387474289925 H -5.34601705720674 0.07454574087556 7.03109388264688 H -5.41035861781580 1.59410732438940 7.93459472823923 H -3.04875988002648 0.23724819200345 6.56133514033142 H -3.11605855887970 0.85805197304576 8.22649586495551 C -2.44701804556421 1.22776182935486 2.88628958920324 C -3.12462088279061 -0.15988693156032 2.80702420064180 C -4.30104860789991 -0.20263072448145 1.86628204829716 N -4.44165980870873 0.79306860752511 1.00701294322609 C -5.48905439778932 0.76425491310656 0.17763368333486 N -6.44132736129381 -0.12007237066264 0.13750506366641 C -6.33387853936905 -1.16847278380415 0.99123976582087 C -7.32995690598694 -2.16040458493856 0.98187833285541 C -7.23260688674292 -3.23540758960575 1.82512218107101 C -6.13681064641388 -3.36245438403533 2.69089150724183 C -5.15204736746258 -2.41116898832608 2.72269158631879 C -5.22833076860425 -1.28107639331899 1.88328380119467 C -4.66534931528107 5.69119184576875 5.41674099188976 C -3.81028040965986 6.60932882597521 4.50584872118039 C -3.50484390399383 5.94529012185688 3.19990681233466 N -4.39362919474913 6.13811766040958 2.23777738274631 C -4.16056928370865 5.58662382386887 1.04472050495133 N -3.13784203545319 4.86010983242687 0.69460598195544 C -2.19453750880533 4.64079516515564 1.64203767518369 C -1.03840901146957 3.91827686491487 1.29476764900755 C -0.04419991434976 3.72825455982357 2.21947942357710 C -0.17159880468838 4.24371823053790 3.51625733008292 C -1.29731639738575 4.93521025993414 3.89096045875262 C -2.34060872367223 5.15802884877485 2.96492719794563 C -6.60685995458065 1.54016528262105 5.37469911749973 C -6.55256333218801 0.40621462370292 4.31414292361723 C -7.78942370912441 0.27806127713404 3.50505276101537 N -7.99824934884195 1.26998998887224 2.56503073008629 C -9.07867548923817 1.23880574886417 1.74923752895852 N -9.99218631821346 0.34637883888709 1.78525572317250 C -9.87689575917413 -0.67248503255424 2.71204466696066 C -10.86443378794254 -1.64369279631805 2.75367096243730 C -10.78256761692358 -2.68603525444634 3.66576788925697 C -9.70621878167266 -2.75669826243428 4.54237047994390 C -8.70951998206310 -1.80441624268267 4.52130207698157 C -8.76110303027233 -0.73231352355588 3.60834508008575 H -2.94698631205951 1.88897423368616 2.17092070109985 H -1.39938305505768 1.14118040822469 2.57511962980979 H -3.46232130166209 -0.45131541989687 3.80680198740273 H -2.40648767724275 -0.91038698467166 2.46604413850830 H -5.55238163854128 1.58735538470831 -0.52813255187018 H -8.15351824303685 -2.04372849419538 0.29547662861896 H -7.99686711373957 -3.99644402354841 1.81833015597017 H -6.07357848104829 -4.22615174267897 3.33470163345248 H -4.30709054718646 -2.52997409270137 3.38212632544871 H -5.56238766331846 5.39644749126134 4.85800554172820 H -4.98624342672528 6.28333755361910 6.28443625352596 H -4.39902365197057 7.50303133022992 4.29517903838454 H -2.89795480213822 6.90078265287701 5.02424201580414 H -4.91404489320362 5.77098768105451 0.28462043216748 H -0.95927467540513 3.54716767949575 0.28518177235557 H 0.85381386420828 3.19640451895126 1.94320826347347 H 0.64244712172898 4.11722329693081 4.21491511659645 H -1.34479050955471 5.39557579590870 4.86619350308991 H -7.26669352527962 1.24255391188596 6.19693653078783 H -7.02421825989223 2.44291853244910 4.91290549211011 H -5.71590369564736 0.66917910063877 3.65054214163606 H -6.32676839750268 -0.53968680793015 4.80244889674114 H -9.16094666923930 2.03835871218521 1.02472373158493 H -11.68828980080307 -1.56491212332059 2.06270023690889 H -11.55524761202408 -3.43799999256462 3.69306158451312 H -9.64877139105121 -3.56861120395287 5.25136253517343 H -7.88887709204433 -1.87911452445376 5.21511302794093 N -4.88525078067829 3.18810526274642 3.46807065796090 N -5.69754802433146 3.32911906415038 2.41335700237642 H -5.29869907132945 2.93202012321074 1.55648919388509 H -7.28830356994025 1.99395847509142 2.46565740917927 H -5.98774469868534 4.29820838066495 2.26425959104788 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9055 N1-C8=1.4547 N1-C24=1.4530 Mo2-N1=1.9055 Mo2-N3=1.9251 Mo2-N6=2.1709 Mo2-N11=1.9087 Mo2-N87=1.7295 N3-Mo2=1.9251 N3-C4=1.4531 N3-C48=1.4432 C4-N3=1.4531 C4-C5=1.5262 C4-H20=1.0971 C4-H21=1.1017 C5-C4=1.5262 C5-N6=1.4739 C5-H22=1.0943 C5-H23=1.0967 N6-Mo2=2.1709 N6-C5=1.4739 N6-C7=1.4707 N6-C9=1.4748 C7-N6=1.4707 C7-C8=1.5273 C7-H14=1.0945 C7-H15=1.0977 C8-N1=1.4547 C8-C7=1.5273 C8-H12=1.0987 C8-H13=1.1017 C9-N6=1.4748 C9-C10=1.5259 C9-H18=1.0935 C9-H19=1.0962 C10-C9=1.5259 C10-N11=1.4536 C10-H16=1.0978 C10-H17=1.1004 N11-Mo2=1.9087 N11-C10=1.4536 N11-C36=1.4442 H12-C8=1.0987 H13-C8=1.1017 H14-C7=1.0945 H15-C7=1.0977 H16-C10=1.0978 H17-C10=1.1004 H18-C9=1.0935 H19-C9=1.0962 H20-C4=1.0971 H21-C4=1.1017 H22-C5=1.0943 H23-C5=1.0967 C24-N1=1.4530 C24-C25=1.5463 C24-H60=1.0950 C24-H61=1.0963 C25-C24=1.5463 C25-C26=1.5069 C25-H62=1.0948 C25-H63=1.0933 C26-C25=1.5069 C26-N27=1.3227 C26-C35=1.4224 N27-C26=1.3227 N27-C28=1.3363 C28-N27=1.3363 C28-N29=1.3002 C28-H64=1.0861 N29-C28=1.3002 N29-C30=1.3563 C30-N29=1.3563 C30-C31=1.4058 C30-C35=1.4250 C31-C30=1.4058 C31-C32=1.3697 C31-H65=1.0784 C32-C31=1.3697 C32-C33=1.4023 C32-H66=1.0786 C33-C32=1.4023 C33-C34=1.3696 C33-H67=1.0791 C34-C33=1.3696 C34-C35=1.4098 C34-H68=1.0784 C35-C26=1.4224 C35-C30=1.4250 C35-C34=1.4098 C36-N11=1.4442 C36-C37=1.5504 C36-H69=1.0971 C36-H70=1.0984 C37-C36=1.5504 C37-C38=1.4966 C37-H71=1.0907 C37-H72=1.0890 C38-C37=1.4966 C38-N39=1.3239 C38-C47=1.4249 N39-C38=1.3239 N39-C40=1.3349 C40-N39=1.3349 C40-N41=1.3024 C40-H73=1.0860 N41-C40=1.3024 N41-C42=1.3548 C42-N41=1.3548 C42-C43=1.4069 C42-C47=1.4279 C43-C42=1.4069 C43-C44=1.3710 C43-H74=1.0785 C44-C43=1.3710 C44-C45=1.4013 C44-H75=1.0796 C45-C44=1.4013 C45-C46=1.3732 C45-H76=1.0802 C46-C45=1.3732 C46-C47=1.4127 C46-H77=1.0795 C47-C38=1.4249 C47-C42=1.4279 C47-C46=1.4127 C48-N3=1.4432 C48-C49=1.5536 C48-H78=1.0955 C48-H79=1.0965 C49-C48=1.5536 C49-C50=1.4835 C49-H80=1.0998 C49-H81=1.0882 C50-C49=1.4835 C50-N51=1.3825 C50-C59=1.4056 N51-C50=1.3825 N51-C52=1.3542 N51-H90=1.0188 C52-N51=1.3542 C52-N53=1.2776 C52-H82=1.0821 N53-C52=1.2776 N53-C54=1.3821 C54-N53=1.3821 C54-C55=1.3857 C54-C59=1.4325 C55-C54=1.3857 C55-C56=1.3875 C55-H83=1.0781 C56-C55=1.3875 C56-C57=1.3899 C56-H84=1.0785 C57-C56=1.3899 C57-C58=1.3787 C57-H85=1.0794 C58-C57=1.3787 C58-C59=1.4091 C58-H86=1.0772 C59-C50=1.4056 C59-C54=1.4325 C59-C58=1.4091 H60-C24=1.0950 H61-C24=1.0963 H62-C25=1.0948 H63-C25=1.0933 H64-C28=1.0861 H65-C31=1.0784 H66-C32=1.0786 H67-C33=1.0791 H68-C34=1.0784 H69-C36=1.0971 H70-C36=1.0984 H71-C37=1.0907 H72-C37=1.0890 H73-C40=1.0860 H74-C43=1.0785 H75-C44=1.0796 H76-C45=1.0802 H77-C46=1.0795 H78-C48=1.0955 H79-C48=1.0965 H80-C49=1.0998 H81-C49=1.0882 H82-C52=1.0821 H83-C55=1.0781 H84-C56=1.0785 H85-C57=1.0794 H86-C58=1.0772 N87-Mo2=1.7295 N87-N88=1.3387 N88-N87=1.3387 N88-H89=1.0252 N88-H91=1.0225 H89-N88=1.0252 H90-N51=1.0188 H91-N88=1.0225 C H Rav=1.0899 sigma=0.0084 Rmin=1.0772 Rmax=1.1017 39 C C Rav=1.4376 sigma=0.0603 Rmin=1.3696 Rmax=1.5536 30 N H Rav=1.0222 sigma=0.0026 Rmin=1.0188 Rmax=1.0252 3 N C Rav=1.3881 sigma=0.0653 Rmin=1.2776 Rmax=1.4748 21 N N Rav=1.3387 sigma=0.0000 Rmin=1.3387 Rmax=1.3387 1 Mo N Rav=1.9280 sigma=0.1409 Rmin=1.7295 Rmax=2.1709 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.95 C24-N1-Mo2=125.57 C24-N1-C8=111.30 N3-Mo2-N1=113.68 N6-Mo2-N1= 77.71 N6-Mo2-N3= 78.01 N11-Mo2-N1=130.70 N11-Mo2-N3=102.24 N11-Mo2-N6= 78.06 N87-Mo2-N1=102.56 N87-Mo2-N3= 98.59 N87-Mo2-N6=176.30 N87-Mo2-N11=104.23 C4-N3-Mo2=122.14 C48-N3-Mo2=124.77 C48-N3-C4=112.61 C5-C4-N3=107.97 H20-C4-N3=111.00 H20-C4-C5=109.41 H21-C4-N3=109.84 H21-C4-C5=111.52 H21-C4-H20=107.13 N6-C5-C4=108.14 H22-C5-C4=108.84 H22-C5-N6=108.74 H23-C5-C4=111.57 H23-C5-N6=110.97 H23-C5-H22=108.52 C5-N6-Mo2=107.84 C7-N6-Mo2=107.80 C7-N6-C5=110.21 C9-N6-Mo2=111.13 C9-N6-C5=109.56 C9-N6-C7=110.25 C8-C7-N6=108.20 H14-C7-N6=108.09 H14-C7-C8=109.06 H15-C7-N6=111.19 H15-C7-C8=111.36 H15-C7-H14=108.86 C7-C8-N1=107.73 H12-C8-N1=110.54 H12-C8-C7=109.75 H13-C8-N1=110.49 H13-C8-C7=111.46 H13-C8-H12=106.90 C10-C9-N6=108.12 H18-C9-N6=108.67 H18-C9-C10=108.28 H19-C9-N6=111.17 H19-C9-C10=111.88 H19-C9-H18=108.63 N11-C10-C9=106.70 H16-C10-C9=109.53 H16-C10-N11=110.87 H17-C10-C9=110.85 H17-C10-N11=111.88 H17-C10-H16=107.04 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=278.26 N3-Mo2-N1-C24= 92.98 N6-Mo2-N1-C8=349.13 N6-Mo2-N1-C24=163.85 N11-Mo2-N1-C8= 51.31 N11-Mo2-N1-C24=226.03 N87-Mo2-N1-C8=172.90 N87-Mo2-N1-C24=347.62 C4-N3-Mo2-N1= 62.38 C4-N3-Mo2-N6=351.69 C4-N3-Mo2-N11=276.92 C4-N3-Mo2-N87=170.22 C48-N3-Mo2-N1=250.90 C48-N3-Mo2-N6=180.21 C48-N3-Mo2-N11=105.44 C48-N3-Mo2-N87=358.75 C5-C4-N3-Mo2=346.93 C5-C4-N3-C48=159.36 H20-C4-N3-Mo2=227.02 H20-C4-N3-C48= 39.45 H21-C4-N3-Mo2=108.74 H21-C4-N3-C48=281.16 N6-C5-C4-N3= 36.54 N6-C5-C4-H20=157.44 N6-C5-C4-H21=275.78 H22-C5-C4-N3=278.57 H22-C5-C4-H20= 39.47 H22-C5-C4-H21=157.81 H23-C5-C4-N3=158.85 H23-C5-C4-H20=279.75 H23-C5-C4-H21= 38.09 C5-N6-Mo2-N1=270.66 C5-N6-Mo2-N3= 28.47 C5-N6-Mo2-N11=133.93 C5-N6-Mo2-N87= 5.33 C7-N6-Mo2-N1= 29.65 C7-N6-Mo2-N3=147.46 C7-N6-Mo2-N11=252.91 C7-N6-Mo2-N87=124.31 C9-N6-Mo2-N1=150.57 C9-N6-Mo2-N3=268.38 C9-N6-Mo2-N11= 13.83 C9-N6-Mo2-N87=245.23 Mo2-N6-C5-C4=317.42 Mo2-N6-C5-H22= 75.45 Mo2-N6-C5-H23=194.74 C7-N6-C5-C4=199.98 C7-N6-C5-H22=318.01 C7-N6-C5-H23= 77.31 C9-N6-C5-C4= 78.50 C9-N6-C5-H22=196.53 C9-N6-C5-H23=315.82 C8-C7-N6-Mo2=317.67 C8-C7-N6-C5= 75.12 C8-C7-N6-C9=196.20 H14-C7-N6-Mo2= 75.64 H14-C7-N6-C5=193.10 H14-C7-N6-C9=314.17 H15-C7-N6-Mo2=195.07 H15-C7-N6-C5=312.53 H15-C7-N6-C9= 73.60 C7-C8-N1-Mo2=350.26 C7-C8-N1-C24=174.87 H12-C8-N1-Mo2=230.35 H12-C8-N1-C24= 54.96 H13-C8-N1-Mo2=112.23 H13-C8-N1-C24=296.84 N1-C8-C7-N6= 34.48 N1-C8-C7-H14=277.14 N1-C8-C7-H15=156.97 H12-C8-C7-N6=154.88 H12-C8-C7-H14= 37.54 H12-C8-C7-H15=277.37 H13-C8-C7-N6=273.11 H13-C8-C7-H14=155.77 H13-C8-C7-H15= 35.60 C10-C9-N6-Mo2=327.19 C10-C9-N6-C5=208.12 C10-C9-N6-C7= 86.66 H18-C9-N6-Mo2= 84.51 H18-C9-N6-C5=325.44 H18-C9-N6-C7=203.98 H19-C9-N6-Mo2=204.02 H19-C9-N6-C5= 84.95 H19-C9-N6-C7=323.49 N11-C10-C9-N6= 39.02 N11-C10-C9-H18=281.45 N11-C10-C9-H19=161.76 H16-C10-C9-N6=159.08 H16-C10-C9-H18= 41.51 H16-C10-C9-H19=281.82 H17-C10-C9-N6=276.97 H17-C10-C9-H18=159.40 H17-C10-C9-H19= 39.71 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 244 : : # atomic orbitals 243 : : # shells 141 : : # electrons 251 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.5224253 -0.137522E+03 0.191E-04 0.11 0.0 T 2 -137.5224252 0.448379E-07 0.602E-04 0.11 17.4 T 3 -137.5224252 -0.345642E-07 0.288E-04 0.11 36.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7413184 -20.1723 ... ... ... ... 120 2.0000 -0.4210693 -11.4579 121 2.0000 -0.4125960 -11.2273 122 2.0000 -0.4085834 -11.1181 123 2.0000 -0.4034720 -10.9790 124 2.0000 -0.4012307 -10.9180 125 2.0000 -0.3973941 -10.8136 126 0.8951 -0.3295307 -8.9670 (HOMO) 127 0.1046 -0.3254534 -8.8560 (LUMO) 128 0.0003 -0.3197541 -8.7010 129 -0.3002137 -8.1692 130 -0.2959319 -8.0527 131 -0.2901819 -7.8963 ... ... ... 243 1.6713767 45.4805 ------------------------------------------------------------- HL-Gap 0.0040773 Eh 0.1109 eV Fermi-level -0.3454779 Eh -9.4009 eV SCC (total) 0 d, 0 h, 0 min, 0.074 sec SCC setup ... 0 min, 0.002 sec ( 2.322%) Dispersion ... 0 min, 0.001 sec ( 1.560%) classical contributions ... 0 min, 0.000 sec ( 0.220%) integral evaluation ... 0 min, 0.009 sec ( 11.960%) iterations ... 0 min, 0.024 sec ( 32.718%) molecular gradient ... 0 min, 0.037 sec ( 49.837%) printout ... 0 min, 0.001 sec ( 1.350%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.522357068784 Eh :: :: total w/o Gsasa/hb -135.485760185369 Eh :: :: gradient norm 0.000501672174 Eh/a0 :: :: HOMO-LUMO gap 0.110949668918 eV :: ::.................................................:: :: SCC energy -137.522425243998 Eh :: :: -> isotropic ES 0.181582791900 Eh :: :: -> anisotropic ES 0.007546767949 Eh :: :: -> anisotropic XC 0.102285483314 Eh :: :: -> dispersion -0.149898848115 Eh :: :: -> Gsolv -0.090540173952 Eh :: :: -> Gelec -0.053943290536 Eh :: :: -> Gsasa -0.041120763287 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.990575251120 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999700 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00049 estimated CPU time 25.46 min estimated wall time 3.19 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.98 15.70 22.25 30.28 33.99 42.98 eigval : 44.26 54.34 62.45 66.82 67.91 73.97 eigval : 79.60 86.01 91.83 108.52 112.71 118.15 eigval : 137.21 144.66 151.03 152.77 166.96 171.51 eigval : 172.86 190.80 197.58 198.86 218.87 220.44 eigval : 227.09 242.92 253.42 257.24 269.19 276.39 eigval : 289.36 292.23 300.20 313.57 326.11 359.01 eigval : 361.19 368.15 370.85 373.56 384.85 389.10 eigval : 404.75 411.17 426.60 427.94 429.39 430.73 eigval : 434.02 438.44 457.05 466.51 475.76 481.25 eigval : 483.64 485.14 491.84 494.16 498.31 507.71 eigval : 510.76 518.13 530.82 540.15 549.42 560.27 eigval : 567.92 576.88 579.66 600.45 605.70 622.45 eigval : 633.32 639.32 643.35 670.06 713.15 720.21 eigval : 728.01 746.18 749.26 749.81 756.35 764.62 eigval : 770.35 793.86 798.70 803.45 804.36 805.89 eigval : 844.38 851.74 854.88 861.34 864.59 869.45 eigval : 870.77 873.58 875.25 877.31 891.80 897.19 eigval : 907.66 909.08 909.67 914.60 916.81 920.24 eigval : 929.03 933.08 935.64 952.94 962.74 969.95 eigval : 978.20 985.64 994.54 1004.44 1008.78 1031.67 eigval : 1041.06 1050.02 1053.25 1058.01 1063.20 1070.21 eigval : 1070.98 1075.30 1077.23 1081.83 1085.91 1095.22 eigval : 1105.35 1116.11 1118.73 1128.11 1133.10 1139.60 eigval : 1143.25 1143.40 1164.97 1166.98 1171.40 1172.74 eigval : 1174.33 1178.06 1179.67 1180.35 1190.99 1195.47 eigval : 1197.99 1199.83 1204.17 1206.31 1214.96 1224.97 eigval : 1227.02 1231.49 1233.40 1233.83 1238.87 1239.61 eigval : 1244.22 1245.55 1246.26 1251.52 1265.14 1267.82 eigval : 1281.36 1299.66 1302.97 1306.40 1307.16 1316.00 eigval : 1317.64 1320.48 1322.82 1327.42 1330.50 1333.86 eigval : 1336.03 1340.52 1342.04 1343.94 1348.04 1351.21 eigval : 1359.88 1375.25 1380.79 1384.33 1415.59 1421.89 eigval : 1424.48 1426.97 1434.39 1440.64 1445.28 1448.95 eigval : 1457.19 1459.62 1461.06 1462.63 1464.86 1467.66 eigval : 1468.48 1470.42 1478.51 1481.36 1487.14 1489.17 eigval : 1508.40 1510.81 1519.40 1526.81 1533.80 1538.16 eigval : 1581.66 1582.80 1592.65 2845.97 2847.93 2853.04 eigval : 2874.90 2889.03 2899.88 2907.57 2908.18 2911.87 eigval : 2913.86 2914.67 2916.62 2927.43 2932.12 2933.68 eigval : 2934.52 2942.11 2955.89 2959.54 2960.97 2970.34 eigval : 3002.10 3008.75 3010.74 3013.30 3022.37 3053.61 eigval : 3078.26 3086.55 3089.67 3092.60 3094.78 3100.16 eigval : 3100.98 3105.89 3109.64 3110.05 3113.96 3114.63 eigval : 3207.48 3238.84 3248.64 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7413180 -20.1723 ... ... ... ... 114 2.0000 -0.4422571 -12.0344 115 2.0000 -0.4370924 -11.8939 116 2.0000 -0.4349986 -11.8369 117 2.0000 -0.4331813 -11.7875 118 2.0000 -0.4288993 -11.6709 119 2.0000 -0.4248034 -11.5595 120 2.0000 -0.4210686 -11.4579 121 2.0000 -0.4125973 -11.2273 122 2.0000 -0.4085830 -11.1181 123 2.0000 -0.4034705 -10.9790 124 2.0000 -0.4012304 -10.9180 125 2.0000 -0.3973942 -10.8136 126 0.8954 -0.3295333 -8.9671 (HOMO) 127 0.1043 -0.3254503 -8.8560 (LUMO) 128 0.0003 -0.3197557 -8.7010 129 -0.3002129 -8.1692 130 -0.2959310 -8.0527 131 -0.2901794 -7.8962 132 -0.2869338 -7.8079 133 -0.2849223 -7.7531 134 -0.2507312 -6.8227 135 -0.2459607 -6.6929 136 -0.2437635 -6.6331 137 -0.2322084 -6.3187 ... ... ... 243 1.6713773 45.4805 ------------------------------------------------------------- HL-Gap 0.0040830 Eh 0.1111 eV Fermi-level -0.3454785 Eh -9.4009 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.252 26.554 7.653 2 42 Mo 5.079 0.525 362.467 39.158 3 7 N 2.677 -0.236 26.178 7.599 4 6 C 3.845 -0.001 20.566 6.451 5 6 C 3.854 -0.020 20.891 6.501 6 7 N 3.553 -0.128 23.779 7.242 7 6 C 3.855 -0.018 20.859 6.496 8 6 C 3.850 0.002 20.516 6.442 9 6 C 3.824 -0.019 20.900 6.505 10 6 C 3.851 0.004 20.476 6.436 11 7 N 2.678 -0.246 26.411 7.633 12 1 H 0.923 0.070 2.085 2.258 13 1 H 0.923 0.068 2.112 2.273 14 1 H 0.924 0.091 1.873 2.141 15 1 H 0.924 0.089 1.892 2.151 16 1 H 0.924 0.073 2.049 2.239 17 1 H 0.923 0.060 2.194 2.317 18 1 H 0.924 0.093 1.850 2.127 19 1 H 0.924 0.087 1.909 2.161 20 1 H 0.924 0.075 2.032 2.229 21 1 H 0.923 0.070 2.081 2.256 22 1 H 0.924 0.088 1.894 2.152 23 1 H 0.924 0.090 1.880 2.144 24 6 C 3.826 0.004 20.499 6.443 25 6 C 3.804 -0.084 22.102 6.693 26 6 C 2.952 0.104 25.689 8.313 27 7 N 1.836 -0.305 28.742 7.945 28 6 C 2.895 0.153 24.676 8.145 29 7 N 1.837 -0.297 28.554 7.919 30 6 C 2.991 0.102 25.734 8.321 31 6 C 2.918 -0.045 29.112 8.848 32 6 C 2.917 -0.022 28.543 8.761 33 6 C 2.916 -0.025 28.638 8.775 34 6 C 2.914 -0.044 29.087 8.844 35 6 C 2.976 -0.028 28.693 8.787 36 6 C 3.838 0.016 20.279 6.406 37 6 C 3.808 -0.086 22.136 6.697 38 6 C 2.953 0.114 25.492 8.281 39 7 N 1.839 -0.294 28.478 7.908 40 6 C 2.893 0.155 24.639 8.138 41 7 N 1.837 -0.297 28.544 7.918 42 6 C 2.989 0.107 25.622 8.303 43 6 C 2.918 -0.046 29.148 8.853 44 6 C 2.916 -0.024 28.610 8.771 45 6 C 2.915 -0.028 28.708 8.786 46 6 C 2.913 -0.036 28.901 8.815 47 6 C 2.974 -0.016 28.398 8.741 48 6 C 3.824 0.007 20.447 6.435 49 6 C 3.806 -0.083 22.071 6.688 50 6 C 2.907 0.034 27.247 8.559 51 7 N 2.698 -0.122 23.663 7.225 52 6 C 2.832 0.130 25.143 8.217 53 7 N 1.838 -0.255 27.482 7.769 54 6 C 2.972 0.084 26.127 8.384 55 6 C 2.919 -0.044 29.083 8.844 56 6 C 2.916 -0.030 28.745 8.792 57 6 C 2.915 -0.026 28.645 8.776 58 6 C 2.916 -0.051 29.278 8.873 59 6 C 2.973 -0.010 28.258 8.720 60 1 H 0.924 0.075 2.034 2.230 61 1 H 0.924 0.055 2.253 2.347 62 1 H 0.924 0.081 1.969 2.194 63 1 H 0.924 0.084 1.942 2.179 64 1 H 0.925 0.012 2.865 2.647 65 1 H 0.926 0.053 2.280 2.362 66 1 H 0.926 0.061 2.184 2.311 67 1 H 0.926 0.067 2.115 2.274 68 1 H 0.926 0.060 2.197 2.318 69 1 H 0.924 0.060 2.203 2.321 70 1 H 0.923 0.069 2.095 2.263 71 1 H 0.924 0.080 1.981 2.201 72 1 H 0.925 0.074 2.041 2.234 73 1 H 0.925 0.017 2.778 2.606 74 1 H 0.926 0.059 2.209 2.324 75 1 H 0.926 0.065 2.146 2.291 76 1 H 0.926 0.069 2.102 2.267 77 1 H 0.926 0.067 2.116 2.275 78 1 H 0.924 0.071 2.070 2.250 79 1 H 0.924 0.054 2.270 2.356 80 1 H 0.923 0.059 2.210 2.325 81 1 H 0.925 0.081 1.972 2.196 82 1 H 0.925 0.043 2.408 2.426 83 1 H 0.926 0.060 2.203 2.321 84 1 H 0.926 0.056 2.247 2.344 85 1 H 0.926 0.059 2.214 2.327 86 1 H 0.926 0.050 2.324 2.384 87 7 N 1.837 -0.289 28.338 7.889 88 7 N 2.724 -0.199 25.314 7.472 89 1 H 0.859 0.190 1.158 1.686 90 1 H 0.860 0.197 1.120 1.658 91 1 H 0.859 0.184 1.191 1.709 Mol. C6AA /au·bohr⁶ : 103383.238314 Mol. C8AA /au·bohr⁸ : 2799205.824798 Mol. α(0) /au : 510.247152 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 3.382 -- 2 Mo 1.127 24 C 0.998 8 C 0.994 2 42 Mo 7.219 -- 87 N 1.993 1 N 1.127 3 N 1.118 11 N 1.111 6 N 0.420 88 N 0.223 3 7 N 3.377 -- 2 Mo 1.118 48 C 1.010 4 C 0.990 4 6 C 3.978 -- 5 C 0.991 3 N 0.990 20 H 0.956 21 H 0.945 5 6 C 3.963 -- 4 C 0.991 6 N 0.963 23 H 0.962 22 H 0.944 6 7 N 3.464 -- 7 C 0.966 5 C 0.963 9 C 0.963 2 Mo 0.420 7 6 C 3.963 -- 8 C 0.989 6 N 0.966 15 H 0.961 14 H 0.943 8 6 C 3.980 -- 1 N 0.994 7 C 0.989 12 H 0.950 13 H 0.946 9 6 C 3.960 -- 10 C 0.988 6 N 0.963 19 H 0.962 18 H 0.949 10 6 C 3.979 -- 11 N 0.995 9 C 0.988 16 H 0.956 17 H 0.939 11 7 N 3.382 -- 2 Mo 1.111 36 C 1.010 10 C 0.995 12 1 H 0.994 -- 8 C 0.950 13 1 H 0.994 -- 8 C 0.946 14 1 H 0.991 -- 7 C 0.943 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.990 -- 9 C 0.949 19 1 H 0.991 -- 9 C 0.962 20 1 H 0.993 -- 4 C 0.956 21 1 H 0.994 -- 4 C 0.945 22 1 H 0.991 -- 5 C 0.944 23 1 H 0.991 -- 5 C 0.962 24 6 C 3.979 -- 1 N 0.998 25 C 0.977 61 H 0.962 60 H 0.926 25 6 C 3.991 -- 26 C 1.012 24 C 0.977 63 H 0.948 62 H 0.939 26 6 C 3.923 -- 27 N 1.445 35 C 1.247 25 C 1.012 27 7 N 3.040 -- 26 C 1.445 28 C 1.327 28 6 C 3.968 -- 29 N 1.531 27 N 1.327 64 H 0.955 29 7 N 3.025 -- 28 C 1.531 30 C 1.252 30 6 C 3.971 -- 31 C 1.287 29 N 1.252 35 C 1.236 31 6 C 3.981 -- 32 C 1.536 30 C 1.287 65 H 0.967 34 C 0.111 32 6 C 3.976 -- 31 C 1.536 33 C 1.329 66 H 0.968 33 6 C 3.986 -- 34 C 1.545 32 C 1.329 67 H 0.967 34 6 C 3.973 -- 33 C 1.545 35 C 1.282 68 H 0.964 31 C 0.111 35 6 C 3.989 -- 34 C 1.282 26 C 1.247 30 C 1.236 36 6 C 3.978 -- 11 N 1.010 70 H 0.954 37 C 0.948 69 H 0.935 37 6 C 3.990 -- 38 C 1.018 71 H 0.963 72 H 0.960 36 C 0.948 38 6 C 3.909 -- 39 N 1.444 47 C 1.225 37 C 1.018 39 7 N 3.028 -- 38 C 1.444 40 C 1.336 40 6 C 3.961 -- 41 N 1.519 39 N 1.336 73 H 0.956 41 7 N 3.013 -- 40 C 1.519 42 C 1.259 42 6 C 3.971 -- 43 C 1.284 41 N 1.259 47 C 1.224 43 6 C 3.963 -- 44 C 1.527 42 C 1.284 74 H 0.966 46 C 0.108 44 6 C 3.968 -- 43 C 1.527 45 C 1.335 75 H 0.967 45 6 C 3.978 -- 46 C 1.518 44 C 1.335 76 H 0.965 46 6 C 3.958 -- 45 C 1.518 47 C 1.258 77 H 0.941 43 C 0.108 47 6 C 3.987 -- 46 C 1.258 38 C 1.225 42 C 1.224 48 6 C 3.963 -- 3 N 1.010 78 H 0.963 49 C 0.945 79 H 0.940 49 6 C 3.991 -- 50 C 1.037 81 H 0.961 48 C 0.945 80 H 0.919 50 6 C 3.637 -- 59 C 1.302 51 N 1.146 49 C 1.037 51 7 N 3.491 -- 52 C 1.229 50 C 1.146 90 H 0.901 52 6 C 3.967 -- 53 N 1.638 51 N 1.229 82 H 0.955 53 7 N 2.981 -- 52 C 1.638 54 C 1.144 54 6 C 3.899 -- 55 C 1.397 59 C 1.200 53 N 1.144 55 6 C 3.957 -- 56 C 1.418 54 C 1.397 83 H 0.966 56 6 C 3.881 -- 55 C 1.418 57 C 1.395 84 H 0.970 57 6 C 3.975 -- 58 C 1.479 56 C 1.395 85 H 0.968 58 6 C 3.877 -- 57 C 1.479 59 C 1.285 86 H 0.963 59 6 C 3.985 -- 50 C 1.302 58 C 1.285 54 C 1.200 60 1 H 0.993 -- 24 C 0.926 61 1 H 0.996 -- 24 C 0.962 62 1 H 0.991 -- 25 C 0.939 63 1 H 0.989 -- 25 C 0.948 64 1 H 0.999 -- 28 C 0.955 65 1 H 0.997 -- 31 C 0.967 66 1 H 0.995 -- 32 C 0.968 67 1 H 0.995 -- 33 C 0.967 68 1 H 0.996 -- 34 C 0.964 69 1 H 0.995 -- 36 C 0.935 70 1 H 0.993 -- 36 C 0.954 71 1 H 0.992 -- 37 C 0.963 72 1 H 0.993 -- 37 C 0.960 73 1 H 0.999 -- 40 C 0.956 74 1 H 0.996 -- 43 C 0.966 75 1 H 0.995 -- 44 C 0.967 76 1 H 0.995 -- 45 C 0.965 77 1 H 0.995 -- 46 C 0.941 78 1 H 0.994 -- 48 C 0.963 79 1 H 0.996 -- 48 C 0.940 80 1 H 0.986 -- 49 C 0.919 81 1 H 0.992 -- 49 C 0.961 82 1 H 0.997 -- 52 C 0.955 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.996 -- 56 C 0.970 85 1 H 0.996 -- 57 C 0.968 86 1 H 0.997 -- 58 C 0.963 87 7 N 3.358 -- 2 Mo 1.993 88 N 1.150 88 7 N 3.277 -- 87 N 1.150 91 H 0.912 89 H 0.906 2 Mo 0.223 89 1 H 0.963 -- 88 N 0.906 90 1 H 0.960 -- 51 N 0.901 91 1 H 0.965 -- 88 N 0.912 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.230 2.676 13.553 full: -5.313 2.975 13.697 38.100 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -32.949 -2.661 -76.129 -134.915 73.760 109.078 q+dip: -57.259 -3.976 -62.678 -127.009 74.966 119.938 full: -59.296 -4.974 -61.371 -130.898 77.398 120.667 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 738.7602310 center of mass at/Å : -4.9084855 1.7788720 3.6226683 moments of inertia/u·Å² : 0.4426623E+04 0.1038797E+05 0.1111758E+05 rotational constants/cm⁻¹ : 0.3808238E-02 0.1622803E-02 0.1516303E-02 * 92 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9055155 2 42 Mo 3 7 N 1.9250989 (max) 3 7 N 4 6 C 1.4531425 4 6 C 5 6 C 1.5261935 5 6 C 6 7 N 1.4739347 6 7 N 7 6 C 1.4706671 1 7 N 8 6 C 1.4547257 7 6 C 8 6 C 1.5273073 6 7 N 9 6 C 1.4748307 9 6 C 10 6 C 1.5258807 2 42 Mo 11 7 N 1.9086857 10 6 C 11 7 N 1.4535635 8 6 C 12 1 H 1.0987167 8 6 C 13 1 H 1.1016862 7 6 C 14 1 H 1.0945213 7 6 C 15 1 H 1.0977342 10 6 C 16 1 H 1.0978276 10 6 C 17 1 H 1.1004204 9 6 C 18 1 H 1.0935166 9 6 C 19 1 H 1.0961534 4 6 C 20 1 H 1.0971003 4 6 C 21 1 H 1.1017404 5 6 C 22 1 H 1.0942747 5 6 C 23 1 H 1.0967413 1 7 N 24 6 C 1.4529883 26 6 C 27 7 N 1.3226989 27 7 N 28 6 C 1.3363143 28 6 C 29 7 N 1.3001804 29 7 N 30 6 C 1.3563008 30 6 C 31 6 C 1.4057698 31 6 C 32 6 C 1.3697332 32 6 C 33 6 C 1.4023078 33 6 C 34 6 C 1.3695672 26 6 C 35 6 C 1.4223877 30 6 C 35 6 C 1.4250117 34 6 C 35 6 C 1.4097994 11 7 N 36 6 C 1.4442270 38 6 C 39 7 N 1.3239392 39 7 N 40 6 C 1.3348586 40 6 C 41 7 N 1.3024493 41 7 N 42 6 C 1.3548245 42 6 C 43 6 C 1.4068627 43 6 C 44 6 C 1.3710042 44 6 C 45 6 C 1.4012732 45 6 C 46 6 C 1.3732458 38 6 C 47 6 C 1.4249350 42 6 C 47 6 C 1.4279022 46 6 C 47 6 C 1.4126730 3 7 N 48 6 C 1.4431594 49 6 C 50 6 C 1.4835344 50 6 C 51 7 N 1.3824516 51 7 N 52 6 C 1.3541831 52 6 C 53 7 N 1.2775858 54 6 C 55 6 C 1.3857161 55 6 C 56 6 C 1.3874801 56 6 C 57 6 C 1.3899470 57 6 C 58 6 C 1.3786565 50 6 C 59 6 C 1.4055916 54 6 C 59 6 C 1.4324551 58 6 C 59 6 C 1.4090975 24 6 C 60 1 H 1.0949534 24 6 C 61 1 H 1.0962948 25 6 C 62 1 H 1.0947730 25 6 C 63 1 H 1.0932672 28 6 C 64 1 H 1.0860989 31 6 C 65 1 H 1.0784313 32 6 C 66 1 H 1.0785715 33 6 C 67 1 H 1.0791029 34 6 C 68 1 H 1.0783882 36 6 C 69 1 H 1.0971497 36 6 C 70 1 H 1.0984102 37 6 C 71 1 H 1.0907359 37 6 C 72 1 H 1.0890432 40 6 C 73 1 H 1.0860331 43 6 C 74 1 H 1.0785398 44 6 C 75 1 H 1.0796384 45 6 C 76 1 H 1.0801827 46 6 C 77 1 H 1.0794767 48 6 C 78 1 H 1.0954576 48 6 C 79 1 H 1.0965423 49 6 C 80 1 H 1.0997799 49 6 C 81 1 H 1.0881892 52 6 C 82 1 H 1.0821155 55 6 C 83 1 H 1.0781400 56 6 C 84 1 H 1.0785316 57 6 C 85 1 H 1.0794317 58 6 C 86 1 H 1.0772226 2 42 Mo 87 7 N 1.7295204 87 7 N 88 7 N 1.3387057 88 7 N 89 1 H 1.0251784 51 7 N 90 1 H 1.0188369 (min) 88 7 N 91 1 H 1.0225353 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0898701 1.1017404 1.0772226 6 C 6 C 25 1.4189733 1.5273073 1.3695672 1 H 7 N 3 1.0221835 1.0251784 1.0188369 6 C 7 N 20 1.3883513 1.4748307 1.2775858 7 N 7 N 1 1.3387057 1.3387057 1.3387057 7 N 42 Mo 4 1.8672051 1.9250989 1.7295204 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.98 15.70 22.25 30.28 33.99 42.98 eigval : 44.26 54.34 62.45 66.82 67.91 73.97 eigval : 79.60 86.01 91.83 108.52 112.71 118.15 eigval : 137.21 144.66 151.03 152.77 166.96 171.51 eigval : 172.86 190.80 197.58 198.86 218.87 220.44 eigval : 227.09 242.92 253.42 257.24 269.19 276.39 eigval : 289.36 292.23 300.20 313.57 326.11 359.01 eigval : 361.19 368.15 370.85 373.56 384.85 389.10 eigval : 404.75 411.17 426.60 427.94 429.39 430.73 eigval : 434.02 438.44 457.05 466.51 475.76 481.25 eigval : 483.64 485.14 491.84 494.16 498.31 507.71 eigval : 510.76 518.13 530.82 540.15 549.42 560.27 eigval : 567.92 576.88 579.66 600.45 605.70 622.45 eigval : 633.32 639.32 643.35 670.06 713.15 720.21 eigval : 728.01 746.18 749.26 749.81 756.35 764.62 eigval : 770.35 793.86 798.70 803.45 804.36 805.89 eigval : 844.38 851.74 854.88 861.34 864.59 869.45 eigval : 870.77 873.58 875.25 877.31 891.80 897.19 eigval : 907.66 909.08 909.67 914.60 916.81 920.24 eigval : 929.03 933.08 935.64 952.94 962.74 969.95 eigval : 978.20 985.64 994.54 1004.44 1008.78 1031.67 eigval : 1041.06 1050.02 1053.25 1058.01 1063.20 1070.21 eigval : 1070.98 1075.30 1077.23 1081.83 1085.91 1095.22 eigval : 1105.35 1116.11 1118.73 1128.11 1133.10 1139.60 eigval : 1143.25 1143.40 1164.97 1166.98 1171.40 1172.74 eigval : 1174.33 1178.06 1179.67 1180.35 1190.99 1195.47 eigval : 1197.99 1199.83 1204.17 1206.31 1214.96 1224.97 eigval : 1227.02 1231.49 1233.40 1233.83 1238.87 1239.61 eigval : 1244.22 1245.55 1246.26 1251.52 1265.14 1267.82 eigval : 1281.36 1299.66 1302.97 1306.40 1307.16 1316.00 eigval : 1317.64 1320.48 1322.82 1327.42 1330.50 1333.86 eigval : 1336.03 1340.52 1342.04 1343.94 1348.04 1351.21 eigval : 1359.88 1375.25 1380.79 1384.33 1415.59 1421.89 eigval : 1424.48 1426.97 1434.39 1440.64 1445.28 1448.95 eigval : 1457.19 1459.62 1461.06 1462.63 1464.86 1467.66 eigval : 1468.48 1470.42 1478.51 1481.36 1487.14 1489.17 eigval : 1508.40 1510.81 1519.40 1526.81 1533.80 1538.16 eigval : 1581.66 1582.80 1592.65 2845.97 2847.93 2853.04 eigval : 2874.90 2889.03 2899.88 2907.57 2908.18 2911.87 eigval : 2913.86 2914.67 2916.62 2927.43 2932.12 2933.68 eigval : 2934.52 2942.11 2955.89 2959.54 2960.97 2970.34 eigval : 3002.10 3008.75 3010.74 3013.30 3022.37 3053.61 eigval : 3078.26 3086.55 3089.67 3092.60 3094.78 3100.16 eigval : 3100.98 3105.89 3109.64 3110.05 3113.96 3114.63 eigval : 3207.48 3238.84 3248.64 reduced masses (amu) 1: 19.71 2: 20.57 3: 22.09 4: 13.24 5: 20.14 6: 13.31 7: 13.10 8: 13.95 9: 13.37 10: 13.14 11: 13.77 12: 12.69 13: 13.43 14: 17.96 15: 13.15 16: 12.14 17: 12.91 18: 12.04 19: 11.15 20: 17.01 21: 26.31 22: 18.91 23: 14.19 24: 12.30 25: 13.08 26: 16.63 27: 14.80 28: 11.61 29: 13.05 30: 12.39 31: 12.79 32: 15.24 33: 14.65 34: 10.28 35: 10.89 36: 17.99 37: 12.05 38: 10.40 39: 12.76 40: 20.78 41: 17.30 42: 10.70 43: 8.95 44: 10.90 45: 10.81 46: 15.60 47: 20.08 48: 7.60 49: 13.96 50: 9.28 51: 7.24 52: 11.15 53: 12.10 54: 10.03 55: 17.09 56: 13.53 57: 10.31 58: 10.13 59: 10.17 60: 10.12 61: 10.25 62: 10.49 63: 18.84 64: 10.42 65: 11.04 66: 11.00 67: 11.83 68: 12.09 69: 11.04 70: 11.33 71: 12.14 72: 13.32 73: 11.53 74: 11.34 75: 14.71 76: 11.85 77: 17.45 78: 10.94 79: 10.25 80: 10.97 81: 10.78 82: 10.49 83: 10.22 84: 10.58 85: 11.00 86: 25.06 87: 20.80 88: 3.99 89: 10.16 90: 10.48 91: 10.06 92: 10.66 93: 11.24 94: 11.14 95: 3.89 96: 4.67 97: 4.22 98: 11.08 99: 6.00 100: 11.03 101: 10.95 102: 3.94 103: 3.56 104: 5.31 105: 5.92 106: 5.63 107: 5.25 108: 6.46 109: 5.90 110: 6.63 111: 11.13 112: 3.89 113: 7.72 114: 8.54 115: 3.70 116: 4.92 117: 5.69 118: 3.92 119: 3.95 120: 3.50 121: 3.44 122: 3.66 123: 8.50 124: 9.02 125: 7.77 126: 8.36 127: 10.65 128: 8.33 129: 10.02 130: 7.68 131: 7.49 132: 7.89 133: 8.72 134: 7.56 135: 8.96 136: 7.12 137: 7.50 138: 6.60 139: 6.70 140: 9.47 141: 6.80 142: 9.47 143: 8.23 144: 8.93 145: 7.86 146: 7.76 147: 8.24 148: 6.95 149: 7.09 150: 7.27 151: 5.78 152: 5.62 153: 4.71 154: 5.73 155: 3.56 156: 3.32 157: 4.43 158: 3.15 159: 3.73 160: 4.44 161: 6.58 162: 6.09 163: 8.47 164: 7.12 165: 5.97 166: 5.13 167: 4.95 168: 4.83 169: 5.28 170: 4.97 171: 5.02 172: 4.60 173: 4.95 174: 4.91 175: 4.92 176: 4.70 177: 4.20 178: 4.26 179: 4.13 180: 6.66 181: 3.69 182: 9.94 183: 3.55 184: 6.43 185: 4.55 186: 7.81 187: 4.18 188: 5.16 189: 5.53 190: 8.59 191: 7.33 192: 10.83 193: 4.55 194: 5.70 195: 4.43 196: 4.55 197: 9.58 198: 8.47 199: 9.47 200: 10.37 201: 10.61 202: 8.40 203: 4.48 204: 12.80 205: 9.56 206: 10.92 207: 8.78 208: 8.63 209: 2.30 210: 7.04 211: 3.76 212: 2.24 213: 3.72 214: 2.29 215: 2.76 216: 3.46 217: 3.59 218: 3.70 219: 8.11 220: 1.96 221: 2.02 222: 1.91 223: 11.31 224: 11.52 225: 11.36 226: 11.72 227: 11.66 228: 11.59 229: 11.86 230: 11.63 231: 11.47 232: 1.82 233: 1.86 234: 1.83 235: 1.70 236: 1.84 237: 1.57 238: 1.70 239: 1.72 240: 1.60 241: 1.83 242: 1.62 243: 1.75 244: 1.78 245: 1.68 246: 1.75 247: 1.79 248: 1.66 249: 1.61 250: 1.70 251: 1.71 252: 1.72 253: 1.78 254: 1.76 255: 1.71 256: 1.77 257: 1.75 258: 1.79 259: 1.77 260: 1.83 261: 1.78 262: 1.77 263: 1.87 264: 1.81 265: 1.82 266: 1.87 267: 1.85 268: 1.87 269: 1.90 270: 1.88 271: 1.57 272: 1.91 273: 1.94 IR intensities (km·mol⁻¹) 1: 4.80 2: 0.77 3: 11.80 4: 9.87 5: 15.06 6: 1.38 7: 30.04 8: 2.26 9: 1.05 10: 4.07 11: 94.34 12: 36.72 13: 5.70 14: 2.53 15: 8.64 16: 47.94 17: 2.91 18: 13.49 19: 2.41 20: 4.60 21: 1.09 22: 1.00 23: 3.32 24: 0.80 25: 1.07 26: 2.78 27: 96.55 28: 1.98 29: 22.26 30: 30.48 31: 2.99 32: 76.62 33: 23.45 34: 32.97 35: 1.20 36: 1.13 37:165.82 38:156.42 39: 44.20 40: 0.53 41: 65.71 42: 44.79 43: 3.53 44: 99.77 45: 12.03 46: 16.97 47: 5.26 48: 7.43 49: 5.70 50: 29.25 51: 34.67 52: 97.85 53: 36.56 54: 18.38 55: 28.91 56: 7.37 57: 6.55 58: 7.17 59: 7.18 60: 1.65 61: 4.62 62: 17.59 63:120.21 64: 6.55 65: 4.65 66: 10.62 67: 22.66 68: 1.84 69: 28.86 70: 7.30 71: 20.78 72: 21.82 73: 3.50 74: 4.89 75: 74.47 76: 18.03 77: 62.26 78: 10.15 79: 26.17 80: 42.74 81: 1.69 82: 25.57 83: 16.80 84: 24.72 85: 11.04 86: 91.36 87: 68.17 88: 48.38 89: 1.56 90: 38.81 91: 5.34 92: 20.02 93: 40.20 94: 22.98 95:330.75 96:628.93 97: 8.03 98: 3.62 99:183.39 100: 1.64 101: 5.11 102:250.39 103:109.48 104:****** 105: 93.26 106: 1.77 107: 64.80 108: 95.07 109: 30.36 110:117.28 111: 58.57 112: 3.59 113: 47.87 114: 13.83 115:122.53 116: 8.02 117: 11.83 118: 1.69 119:252.26 120: 27.74 121: 34.41 122: 12.92 123: 41.79 124: 14.26 125: 0.19 126: 56.97 127: 60.89 128: 95.38 129: 16.08 130: 18.01 131: 69.85 132: 28.09 133: 63.80 134: 13.55 135: 20.40 136: 72.15 137: 4.11 138: 11.07 139: 52.17 140: 69.74 141:114.04 142: 47.63 143: 69.78 144: 38.28 145: 20.59 146: 31.47 147: 87.43 148: 72.02 149: 25.99 150:114.24 151: 18.23 152:373.10 153:122.49 154: 99.98 155:545.43 156:161.62 157:246.08 158: 59.27 159: 11.29 160: 13.05 161: 7.90 162: 32.34 163: 72.99 164: 2.39 165:299.47 166: 31.05 167:129.41 168:133.90 169: 13.14 170: 20.52 171:118.17 172:148.40 173: 70.47 174: 48.92 175:679.79 176:131.51 177:113.68 178: 53.16 179: 33.79 180: 33.73 181: 95.72 182:409.97 183:125.00 184:170.36 185: 10.83 186:****** 187: 75.42 188: 60.15 189: 28.57 190:687.07 191:417.77 192: 62.28 193: 5.17 194: 89.93 195: 10.91 196:196.49 197: 77.00 198: 41.60 199:169.55 200:176.76 201: 36.23 202: 10.16 203: 32.31 204:330.90 205:411.21 206:208.55 207:384.07 208:****** 209: 19.05 210:408.79 211:549.15 212:108.69 213:309.97 214: 23.25 215: 48.46 216:182.81 217:372.61 218: 90.72 219:214.58 220: 7.20 221:138.65 222: 7.70 223:235.54 224:148.44 225:155.62 226:995.08 227:137.92 228:266.76 229:507.42 230: 15.59 231: 50.16 232:530.87 233: 36.65 234: 25.88 235: 35.98 236: 87.73 237: 60.48 238: 32.28 239: 46.30 240: 57.49 241: 69.42 242: 87.91 243: 17.30 244:122.09 245: 47.76 246:522.07 247: 24.67 248: 7.34 249: 40.57 250:178.93 251: 99.36 252: 4.02 253: 27.42 254: 96.14 255: 16.11 256:115.83 257: 14.74 258: 35.38 259: 32.49 260: 43.50 261: 83.17 262: 9.99 263: 21.77 264:577.50 265: 1.79 266:270.19 267: 61.81 268: 15.40 269:678.07 270: 4.61 271: 44.53 272:194.13 273:308.00 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 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149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 267 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 14.98 -2.14931 ( 0.80%) -1.41367 ( 99.20%) -1.41954 2 15.70 -2.12137 ( 0.96%) -1.39969 ( 99.04%) -1.40664 3 22.25 -1.91490 ( 3.77%) -1.29640 ( 96.23%) -1.31973 4 30.28 -1.73262 ( 11.85%) -1.20514 ( 88.15%) -1.26765 5 33.99 -1.66423 ( 17.60%) -1.17088 ( 82.40%) -1.25769 6 42.98 -1.52550 ( 35.33%) -1.10133 ( 64.67%) -1.25117 7 44.26 -1.50824 ( 38.04%) -1.09266 ( 61.96%) -1.25076 8 54.34 -1.38726 ( 58.25%) -1.03189 ( 41.75%) -1.23887 9 62.45 -1.30537 ( 70.88%) -0.99067 ( 29.12%) -1.21372 10 66.82 -1.26564 ( 76.13%) -0.97065 ( 23.87%) -1.19522 11 67.91 -1.25613 ( 77.29%) -0.96585 ( 22.71%) -1.19020 12 73.97 -1.20598 ( 82.73%) -0.94053 ( 17.27%) -1.16013 13 79.60 -1.16301 ( 86.53%) -0.91880 ( 13.47%) -1.13011 14 86.01 -1.11772 ( 89.75%) -0.89586 ( 10.25%) -1.09498 15 91.83 -1.07951 ( 91.92%) -0.87645 ( 8.08%) -1.06311 16 108.52 -0.98249 ( 95.69%) -0.82699 ( 4.31%) -0.97578 17 112.71 -0.96054 ( 96.27%) -0.81576 ( 3.73%) -0.95515 18 118.15 -0.93334 ( 96.89%) -0.80180 ( 3.11%) -0.92925 19 137.21 -0.84746 ( 98.27%) -0.75749 ( 1.73%) -0.84590 20 144.66 -0.81731 ( 98.59%) -0.74183 ( 1.41%) -0.81625 21 151.03 -0.79286 ( 98.81%) -0.72907 ( 1.19%) -0.79210 22 152.77 -0.78635 ( 98.87%) -0.72567 ( 1.13%) -0.78566 23 166.96 -0.73626 ( 99.20%) -0.69936 ( 0.80%) -0.73596 24 171.51 -0.72117 ( 99.28%) -0.69139 ( 0.72%) -0.72096 25 172.86 -0.71679 ( 99.30%) -0.68907 ( 0.70%) -0.71660 26 190.80 -0.66190 ( 99.53%) -0.65981 ( 0.47%) -0.66189 27 197.58 -0.64266 ( 99.59%) -0.64947 ( 0.41%) -0.64268 28 198.86 -0.63913 ( 99.60%) -0.64757 ( 0.40%) -0.63916 29 218.87 -0.58688 ( 99.73%) -0.61916 ( 0.27%) -0.58696 30 220.44 -0.58301 ( 99.74%) -0.61704 ( 0.26%) -0.58310 31 227.09 -0.56703 ( 99.77%) -0.60824 ( 0.23%) -0.56712 32 242.92 -0.53111 ( 99.82%) -0.58827 ( 0.18%) -0.53121 33 253.42 -0.50884 ( 99.85%) -0.57574 ( 0.15%) -0.50894 34 257.24 -0.50103 ( 99.86%) -0.57131 ( 0.14%) -0.50113 35 269.19 -0.47745 ( 99.88%) -0.55785 ( 0.12%) -0.47755 36 276.39 -0.46389 ( 99.89%) -0.55003 ( 0.11%) -0.46398 37 289.36 -0.44058 ( 99.91%) -0.53645 ( 0.09%) -0.44066 38 292.23 -0.43560 ( 99.91%) -0.53352 ( 0.09%) -0.43568 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.375E+19 25481.153 161.817 157.187 ROT 0.546E+08 888.752 2.981 38.386 INT 0.205E+27 26369.905 164.797 195.573 TR 0.194E+29 1481.254 4.968 45.658 TOT 27851.1589 169.7656 241.2314 1009.3121 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.443836E-01 0.771413E+00 0.114617E+00 0.656796E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.865560836778 Eh :: ::.................................................:: :: total energy -135.522357081300 Eh :: :: zero point energy 0.727029405848 Eh :: :: G(RRHO) w/o ZPVE -0.070233161326 Eh :: :: G(RRHO) contrib. 0.656796244522 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.522357081300 Eh | | TOTAL ENTHALPY -134.750944028573 Eh | | TOTAL FREE ENERGY -134.865560836778 Eh | | GRADIENT NORM 0.000491545026 Eh/α | | HOMO-LUMO GAP 0.111105074048 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:55.097 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.314 sec * cpu-time: 0 d, 0 h, 4 min, 4.495 sec * ratio c/w: 7.808 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.088 sec * cpu-time: 0 d, 0 h, 0 min, 0.694 sec * ratio c/w: 7.924 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.410 sec * cpu-time: 0 d, 0 h, 0 min, 59.206 sec * ratio c/w: 7.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.712 sec * cpu-time: 0 d, 0 h, 3 min, 3.935 sec * ratio c/w: 7.757 speedup