----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.469 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 151 : : # electrons 265 : : 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 -142.5696551 -0.142570E+03 0.592E+00 1.59 0.0 T 2 -140.5536919 0.201596E+01 0.641E+00 0.03 1.0 T 3 -144.1898741 -0.363618E+01 0.361E+00 0.64 1.0 T 4 -144.2147194 -0.248453E-01 0.265E+00 0.58 1.0 T 5 -144.0160250 0.198694E+00 0.385E+00 0.13 1.0 T 6 -143.3439765 0.672049E+00 0.301E+00 0.78 1.0 T 7 -144.1921981 -0.848222E+00 0.158E+00 0.79 1.0 T 8 -144.3084639 -0.116266E+00 0.809E-01 0.07 1.0 T 9 -144.2968188 0.116451E-01 0.104E+00 0.16 1.0 T 10 -144.3259170 -0.290981E-01 0.563E-01 0.08 1.0 T 11 -144.2454924 0.804245E-01 0.103E+00 0.03 1.0 T 12 -144.3107696 -0.652771E-01 0.653E-01 0.14 1.0 T 13 -144.3215952 -0.108256E-01 0.503E-01 0.12 1.0 T 14 -144.3313873 -0.979213E-02 0.333E-01 0.12 1.0 T 15 -144.3402609 -0.887361E-02 0.905E-02 0.07 1.0 T 16 -144.3407392 -0.478272E-03 0.331E-02 0.08 1.0 T 17 -144.3408045 -0.653489E-04 0.158E-02 0.08 1.0 T 18 -144.3407922 0.122989E-04 0.189E-02 0.08 1.0 T 19 -144.3408068 -0.145326E-04 0.140E-02 0.08 1.0 T 20 -144.3408096 -0.288796E-05 0.136E-02 0.08 1.0 T 21 -144.3408257 -0.160956E-04 0.116E-03 0.08 8.7 T 22 -144.3408258 -0.103015E-06 0.863E-04 0.08 11.6 T 23 -144.3408258 0.265571E-07 0.692E-04 0.08 14.5 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6891066 -18.7515 ... ... ... ... 127 2.0000 -0.3788728 -10.3097 128 2.0000 -0.3735977 -10.1661 129 2.0000 -0.3621562 -9.8548 130 2.0000 -0.3601755 -9.8009 131 2.0000 -0.3427042 -9.3255 132 1.5873 -0.3008753 -8.1872 133 1.1009 -0.2995431 -8.1510 (HOMO) 134 0.1634 -0.2965984 -8.0709 (LUMO) 135 0.1070 -0.2961487 -8.0586 136 0.0414 -0.2951944 -8.0326 137 -0.2627363 -7.1494 138 -0.2614017 -7.1131 ... ... ... 257 1.9759828 53.7692 ------------------------------------------------------------- HL-Gap 0.0029447 Eh 0.0801 eV Fermi-level -0.2992934 Eh -8.1442 eV SCC (total) 0 d, 0 h, 0 min, 0.342 sec SCC setup ... 0 min, 0.003 sec ( 0.941%) Dispersion ... 0 min, 0.003 sec ( 1.010%) classical contributions ... 0 min, 0.000 sec ( 0.067%) integral evaluation ... 0 min, 0.013 sec ( 3.718%) iterations ... 0 min, 0.272 sec ( 79.471%) molecular gradient ... 0 min, 0.049 sec ( 14.346%) printout ... 0 min, 0.001 sec ( 0.431%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.399054701629 Eh :: :: total w/o Gsasa/hb -142.355328336010 Eh :: :: gradient norm 0.085364160702 Eh/a0 :: :: HOMO-LUMO gap 0.080130077185 eV :: ::.................................................:: :: SCC energy -144.340825813512 Eh :: :: -> isotropic ES 0.159706238102 Eh :: :: -> anisotropic ES 0.017687011285 Eh :: :: -> anisotropic XC 0.105265775862 Eh :: :: -> dispersion -0.143549523163 Eh :: :: -> Gsolv -0.083620448603 Eh :: :: -> Gelec -0.039894082984 Eh :: :: -> Gsasa -0.048250245491 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.933974856413 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 9.9578677367757173E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010116 0.010255 0.010348 0.010443 0.010490 0.010595 0.010730 0.010799 0.010910 0.011056 Highest eigenvalues 2.046498 2.051594 2.055456 2.115534 2.121684 2.122190 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.3408258 -0.144341E+03 0.303E-04 0.08 0.0 T 2 -144.3408217 0.414096E-05 0.741E-03 0.08 1.4 T 3 -144.3408258 -0.414586E-05 0.216E-04 0.08 46.6 T 4 -144.3408258 -0.137672E-08 0.121E-04 0.08 83.2 T 5 -144.3408258 0.202647E-08 0.153E-04 0.08 65.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.049 sec * total energy : -142.3990547 Eh change -0.3058770E-07 Eh gradient norm : 0.0853694 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3853585 α lambda -0.1912400E-01 maximum displ.: 0.1034943 α in ANC's #21, #66, #155, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.4382407 -0.144438E+03 0.500E-01 0.12 0.0 T 2 -143.4504483 0.987792E+00 0.366E+00 0.00 1.0 T 3 -144.4392617 -0.988813E+00 0.139E+00 0.08 1.0 T 4 -144.4076425 0.316192E-01 0.750E-01 0.04 1.0 T 5 -144.4478451 -0.402026E-01 0.276E-01 0.09 1.0 T 6 -144.4141343 0.337109E-01 0.731E-01 0.18 1.0 T 7 -144.4452411 -0.311069E-01 0.264E-01 0.10 1.0 T 8 -144.4489062 -0.366511E-02 0.103E-01 0.07 1.0 T 9 -144.4485995 0.306714E-03 0.140E-01 0.08 1.0 T 10 -144.4498051 -0.120556E-02 0.607E-02 0.08 1.0 T 11 -144.4495577 0.247357E-03 0.865E-02 0.09 1.0 T 12 -144.4500118 -0.454112E-03 0.380E-02 0.09 1.0 T 13 -144.4500685 -0.566725E-04 0.227E-02 0.08 1.0 T 14 -144.4501108 -0.422763E-04 0.718E-03 0.08 1.4 T 15 -144.4501112 -0.431593E-06 0.105E-03 0.08 9.6 T 16 -144.4501112 0.780426E-08 0.830E-04 0.08 12.1 T 17 -144.4501110 0.170864E-06 0.188E-03 0.08 5.3 T 18 -144.4501112 -0.180878E-06 0.452E-04 0.08 22.2 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.049 sec * total energy : -142.4123248 Eh change -0.1327005E-01 Eh gradient norm : 0.0315509 Eh/α predicted -0.1098425E-01 ( -17.23%) displ. norm : 0.4497268 α lambda -0.6486571E-02 maximum displ.: 0.1685919 α in ANC's #21, #19, #11, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.4953567 -0.144495E+03 0.444E-01 0.05 0.0 T 2 -144.3677302 0.127627E+00 0.213E+00 0.83 1.0 T 3 -144.4390793 -0.713491E-01 0.952E-01 0.35 1.0 T 4 -144.4632956 -0.242163E-01 0.750E-01 0.22 1.0 T 5 -144.4990907 -0.357951E-01 0.332E-01 0.07 1.0 T 6 -144.5031310 -0.404033E-02 0.210E-01 0.06 1.0 T 7 -144.5058869 -0.275583E-02 0.141E-01 0.09 1.0 T 8 -144.5035448 0.234203E-02 0.215E-01 0.10 1.0 T 9 -144.5071492 -0.360437E-02 0.527E-02 0.08 1.0 T 10 -144.5072357 -0.865266E-04 0.336E-02 0.08 1.0 T 11 -144.5072321 0.363308E-05 0.351E-02 0.08 1.0 T 12 -144.5073590 -0.126892E-03 0.983E-03 0.08 1.0 T 13 -144.5073549 0.405602E-05 0.128E-02 0.08 1.0 T 14 -144.5073664 -0.115110E-04 0.133E-03 0.08 7.5 T 15 -144.5073664 0.957112E-07 0.191E-03 0.08 5.3 T 16 -144.5073666 -0.201624E-06 0.672E-04 0.08 15.0 T 17 -144.5073665 0.758207E-07 0.124E-03 0.08 8.1 T 18 -144.5073666 -0.104711E-06 0.141E-04 0.08 71.0 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.049 sec * total energy : -142.4166155 Eh change -0.4290701E-02 Eh gradient norm : 0.0095428 Eh/α predicted -0.3901441E-02 ( -9.07%) displ. norm : 0.4765798 α lambda -0.2649825E-02 maximum displ.: 0.1957853 α in ANC's #21, #11, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.4993821 -0.144499E+03 0.527E-01 0.05 0.0 T 2 -144.3460110 0.153371E+00 0.210E+00 1.10 1.0 T 3 -144.4396354 -0.936243E-01 0.107E+00 0.43 1.0 T 4 -144.4613631 -0.217277E-01 0.861E-01 0.27 1.0 T 5 -144.5186033 -0.572403E-01 0.124E-01 0.09 1.0 T 6 -144.5187598 -0.156481E-03 0.131E-01 0.08 1.0 T 7 -144.5193902 -0.630434E-03 0.116E-01 0.08 1.0 T 8 -144.5196153 -0.225026E-03 0.922E-02 0.08 1.0 T 9 -144.5198869 -0.271634E-03 0.973E-02 0.09 1.0 T 10 -144.5201506 -0.263731E-03 0.412E-02 0.09 1.0 T 11 -144.5201537 -0.307195E-05 0.457E-02 0.08 1.0 T 12 -144.5202954 -0.141707E-03 0.103E-02 0.08 1.0 T 13 -144.5202986 -0.316786E-05 0.800E-03 0.08 1.3 T 14 -144.5202985 0.125836E-06 0.794E-03 0.08 1.3 T 15 -144.5203031 -0.465047E-05 0.958E-04 0.08 10.5 T 16 -144.5203030 0.120632E-06 0.173E-03 0.08 5.8 T 17 -144.5203032 -0.166098E-06 0.313E-04 0.08 32.1 T 18 -144.5203031 0.315764E-07 0.734E-04 0.08 13.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.049 sec * total energy : -142.4187467 Eh change -0.2131197E-02 Eh gradient norm : 0.0115232 Eh/α predicted -0.1625841E-02 ( -23.71%) displ. norm : 0.6549649 α lambda -0.2723213E-02 maximum displ.: 0.2809567 α in ANC's #11, #21, #7, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.4476357 -0.144448E+03 0.952E-01 0.03 0.0 T 2 -144.1353809 0.312255E+00 0.298E+00 1.93 1.0 T 3 -144.4033985 -0.268018E+00 0.128E+00 0.75 1.0 T 4 -144.4335358 -0.301373E-01 0.111E+00 0.47 1.0 T 5 -144.4960716 -0.625357E-01 0.609E-01 0.13 1.0 T 6 -144.5124345 -0.163630E-01 0.316E-01 0.11 1.0 T 7 -144.5194003 -0.696580E-02 0.128E-01 0.08 1.0 T 8 -144.5162091 0.319125E-02 0.212E-01 0.08 1.0 T 9 -144.5191703 -0.296129E-02 0.114E-01 0.08 1.0 T 10 -144.5199486 -0.778208E-03 0.528E-02 0.07 1.0 T 11 -144.5201239 -0.175334E-03 0.431E-02 0.08 1.0 T 12 -144.5201487 -0.248414E-04 0.350E-02 0.08 1.0 T 13 -144.5202201 -0.713236E-04 0.400E-03 0.08 2.5 T 14 -144.5202220 -0.196031E-05 0.170E-03 0.08 5.9 T 15 -144.5202219 0.141801E-06 0.259E-03 0.08 3.9 T 16 -144.5202221 -0.273603E-06 0.628E-04 0.08 16.0 T 17 -144.5202216 0.519505E-06 0.271E-03 0.08 3.7 T 18 -144.5202222 -0.529410E-06 0.369E-04 0.08 27.3 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.049 sec * total energy : -142.4209528 Eh change -0.2206132E-02 Eh gradient norm : 0.0108302 Eh/α predicted -0.1945754E-02 ( -11.80%) displ. norm : 0.6642970 α lambda -0.2228536E-02 maximum displ.: 0.3042403 α in ANC's #11, #7, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.4848169 -0.144485E+03 0.616E-01 0.05 0.0 T 2 -144.2941654 0.190651E+00 0.216E+00 1.26 1.0 T 3 -144.4235987 -0.129433E+00 0.111E+00 0.43 1.0 T 4 -144.4496611 -0.260624E-01 0.907E-01 0.26 1.0 T 5 -144.5091359 -0.594747E-01 0.245E-01 0.07 1.0 T 6 -144.5143349 -0.519900E-02 0.143E-01 0.08 1.0 T 7 -144.5153952 -0.106030E-02 0.126E-01 0.09 1.0 T 8 -144.5154239 -0.287555E-04 0.609E-02 0.07 1.0 T 9 -144.5147610 0.662973E-03 0.122E-01 0.09 1.0 T 10 -144.5154668 -0.705813E-03 0.593E-02 0.07 1.0 T 11 -144.5156803 -0.213565E-03 0.247E-02 0.08 1.0 T 12 -144.5157176 -0.372417E-04 0.900E-03 0.08 1.1 T 13 -144.5157215 -0.392185E-05 0.564E-03 0.08 1.8 T 14 -144.5157222 -0.661442E-06 0.445E-03 0.08 2.3 T 15 -144.5157237 -0.149128E-05 0.823E-04 0.08 12.2 T 16 -144.5157236 0.512368E-07 0.129E-03 0.08 7.8 T 17 -144.5157237 -0.761162E-07 0.673E-04 0.08 14.9 T 18 -144.5157237 0.436881E-08 0.672E-04 0.08 15.0 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.049 sec * total energy : -142.4228134 Eh change -0.1860614E-02 Eh gradient norm : 0.0089395 Eh/α predicted -0.1605987E-02 ( -13.69%) displ. norm : 0.6783291 α lambda -0.2056365E-02 maximum displ.: 0.3224793 α in ANC's #11, #7, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.4972450 -0.144497E+03 0.420E-01 0.06 0.0 T 2 -144.3509616 0.146283E+00 0.168E+00 0.86 1.0 T 3 -144.4467384 -0.957769E-01 0.891E-01 0.24 1.0 T 4 -144.4831518 -0.364134E-01 0.575E-01 0.14 1.0 T 5 -144.4949846 -0.118327E-01 0.469E-01 0.04 1.0 T 6 -144.5104419 -0.154574E-01 0.224E-01 0.11 1.0 T 7 -144.5112485 -0.806551E-03 0.103E-01 0.10 1.0 T 8 -144.5099545 0.129402E-02 0.164E-01 0.10 1.0 T 9 -144.5089533 0.100118E-02 0.193E-01 0.10 1.0 T 10 -144.5117632 -0.280992E-02 0.444E-02 0.09 1.0 T 11 -144.5115584 0.204863E-03 0.734E-02 0.09 1.0 T 12 -144.5119212 -0.362857E-03 0.111E-02 0.08 1.0 T 13 -144.5119270 -0.574820E-05 0.634E-03 0.08 1.6 T 14 -144.5119298 -0.284476E-05 0.139E-03 0.08 7.2 T 15 -144.5119299 -0.811021E-07 0.368E-04 0.08 27.3 T 16 -144.5119298 0.122287E-06 0.136E-03 0.08 7.4 T 17 -144.5119298 -0.699457E-07 0.873E-04 0.08 11.5 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.049 sec * total energy : -142.4245485 Eh change -0.1735122E-02 Eh gradient norm : 0.0082993 Eh/α predicted -0.1501281E-02 ( -13.48%) displ. norm : 0.6997818 α lambda -0.1860419E-02 maximum displ.: 0.3368596 α in ANC's #11, #7, #4, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.5092868 -0.144509E+03 0.178E-01 0.08 0.0 T 2 -144.4340666 0.752202E-01 0.102E+00 0.28 1.0 T 3 -144.5035010 -0.694344E-01 0.512E-01 0.07 1.0 T 4 -144.5079506 -0.444965E-02 0.187E-01 0.09 1.0 T 5 -144.5078580 0.926732E-04 0.273E-01 0.07 1.0 T 6 -144.5090070 -0.114906E-02 0.172E-01 0.08 1.0 T 7 -144.5095128 -0.505806E-03 0.157E-01 0.08 1.0 T 8 -144.5106714 -0.115860E-02 0.103E-01 0.10 1.0 T 9 -144.5114578 -0.786352E-03 0.401E-02 0.09 1.0 T 10 -144.5115655 -0.107686E-03 0.547E-03 0.09 1.8 T 11 -144.5115611 0.435601E-05 0.104E-02 0.09 1.0 T 12 -144.5115259 0.352461E-04 0.232E-02 0.09 1.0 T 13 -144.5115665 -0.406068E-04 0.223E-03 0.09 4.5 T 14 -144.5115668 -0.315527E-06 0.531E-04 0.09 18.9 T 15 -144.5115668 -0.447406E-08 0.261E-04 0.09 38.5 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.049 sec * total energy : -142.4261364 Eh change -0.1587875E-02 Eh gradient norm : 0.0098932 Eh/α predicted -0.1385730E-02 ( -12.73%) displ. norm : 0.7333691 α lambda -0.1754073E-02 maximum displ.: 0.3464630 α in ANC's #11, #7, #23, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.5132514 -0.144513E+03 0.166E-01 0.10 0.0 T 2 -144.4679119 0.453395E-01 0.837E-01 0.18 1.0 T 3 -144.4780751 -0.101632E-01 0.930E-01 0.04 1.0 T 4 -144.5118340 -0.337589E-01 0.169E-01 0.09 1.0 T 5 -144.5117055 0.128535E-03 0.263E-01 0.08 1.0 T 6 -144.5122773 -0.571858E-03 0.157E-01 0.08 1.0 T 7 -144.5141102 -0.183286E-02 0.691E-02 0.08 1.0 T 8 -144.5141480 -0.378186E-04 0.597E-02 0.10 1.0 T 9 -144.5142402 -0.921933E-04 0.762E-02 0.10 1.0 T 10 -144.5145241 -0.283887E-03 0.196E-02 0.09 1.0 T 11 -144.5145487 -0.245938E-04 0.432E-03 0.09 2.3 T 12 -144.5145436 0.506705E-05 0.806E-03 0.09 1.2 T 13 -144.5145487 -0.507355E-05 0.176E-03 0.09 5.7 T 14 -144.5145488 -0.935174E-07 0.744E-04 0.09 13.5 T 15 -144.5145487 0.729284E-07 0.126E-03 0.09 8.0 T 16 -144.5145488 -0.946579E-07 0.206E-04 0.09 48.8 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.049 sec * total energy : -142.4276737 Eh change -0.1537267E-02 Eh gradient norm : 0.0100471 Eh/α predicted -0.1348741E-02 ( -12.26%) displ. norm : 0.7707436 α lambda -0.1790424E-02 maximum displ.: 0.3442919 α in ANC's #11, #23, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.5176928 -0.144518E+03 0.187E-01 0.10 0.0 T 2 -144.4902727 0.274201E-01 0.777E-01 0.14 1.0 T 3 -144.4607939 0.294788E-01 0.110E+00 0.03 1.0 T 4 -144.5142082 -0.534143E-01 0.217E-01 0.11 1.0 T 5 -144.5167285 -0.252021E-02 0.225E-01 0.09 1.0 T 6 -144.5173792 -0.650688E-03 0.123E-01 0.09 1.0 T 7 -144.5186750 -0.129585E-02 0.340E-02 0.09 1.0 T 8 -144.5184087 0.266251E-03 0.730E-02 0.11 1.0 T 9 -144.5186414 -0.232616E-03 0.344E-02 0.10 1.0 T 10 -144.5187177 -0.763305E-04 0.826E-03 0.10 1.2 T 11 -144.5187209 -0.319418E-05 0.646E-03 0.10 1.6 T 12 -144.5187197 0.121135E-05 0.762E-03 0.10 1.3 T 13 -144.5187228 -0.312526E-05 0.907E-04 0.10 11.1 T 14 -144.5187228 -0.324028E-07 0.642E-04 0.10 15.7 T 15 -144.5187228 0.580997E-07 0.102E-03 0.10 9.8 T 16 -144.5187228 -0.620713E-07 0.271E-04 0.10 37.1 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.049 sec * total energy : -142.4292884 Eh change -0.1614728E-02 Eh gradient norm : 0.0092968 Eh/α predicted -0.1427041E-02 ( -11.62%) displ. norm : 0.7913247 α lambda -0.1928722E-02 maximum displ.: 0.3441480 α in ANC's #23, #11, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.5214957 -0.144521E+03 0.202E-01 0.10 0.0 T 2 -144.4786401 0.428557E-01 0.844E-01 0.23 1.0 T 3 -144.5013263 -0.226862E-01 0.840E-01 0.05 1.0 T 4 -144.5158804 -0.145541E-01 0.285E-01 0.14 1.0 T 5 -144.5184931 -0.261267E-02 0.238E-01 0.08 1.0 T 6 -144.5220979 -0.360485E-02 0.112E-01 0.09 1.0 T 7 -144.5226576 -0.559678E-03 0.637E-02 0.11 1.0 T 8 -144.5226664 -0.881790E-05 0.484E-02 0.10 1.0 T 9 -144.5229224 -0.256019E-03 0.162E-02 0.10 1.0 T 10 -144.5229262 -0.372318E-05 0.155E-02 0.10 1.0 T 11 -144.5229337 -0.753147E-05 0.104E-02 0.10 1.0 T 12 -144.5229394 -0.570091E-05 0.306E-03 0.10 3.3 T 13 -144.5229395 -0.103104E-06 0.107E-03 0.10 9.4 T 14 -144.5229392 0.334728E-06 0.299E-03 0.10 3.4 T 15 -144.5229396 -0.413666E-06 0.347E-04 0.10 29.0 T 16 -144.5229396 0.430930E-09 0.284E-04 0.10 35.4 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.049 sec * total energy : -142.4309418 Eh change -0.1653410E-02 Eh gradient norm : 0.0100212 Eh/α predicted -0.1568240E-02 ( -5.15%) displ. norm : 0.6755309 α lambda -0.1604270E-02 maximum displ.: 0.3099758 α in ANC's #23, #10, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.5234515 -0.144523E+03 0.173E-01 0.10 0.0 T 2 -144.4761783 0.472732E-01 0.800E-01 0.33 1.0 T 3 -144.5227265 -0.465483E-01 0.212E-01 0.12 1.0 T 4 -144.5250027 -0.227620E-02 0.858E-02 0.11 1.0 T 5 -144.5241024 0.900283E-03 0.173E-01 0.09 1.0 T 6 -144.5249077 -0.805263E-03 0.114E-01 0.11 1.0 T 7 -144.5246392 0.268499E-03 0.829E-02 0.10 1.0 T 8 -144.5250631 -0.423840E-03 0.495E-02 0.11 1.0 T 9 -144.5251410 -0.779424E-04 0.207E-02 0.10 1.0 T 10 -144.5251753 -0.343112E-04 0.660E-03 0.11 1.5 T 11 -144.5251784 -0.309722E-05 0.257E-03 0.10 3.9 T 12 -144.5251785 -0.540441E-07 0.893E-04 0.10 11.3 T 13 -144.5251785 -0.100595E-07 0.626E-04 0.10 16.0 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.049 sec * total energy : -142.4321145 Eh change -0.1172723E-02 Eh gradient norm : 0.0103096 Eh/α predicted -0.1168214E-02 ( -0.38%) displ. norm : 0.4471886 α lambda -0.9052561E-03 maximum displ.: 0.2412596 α in ANC's #10, #23, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.5237895 -0.144524E+03 0.112E-01 0.10 0.0 T 2 -144.5088498 0.149397E-01 0.467E-01 0.18 1.0 T 3 -144.5187284 -0.987862E-02 0.438E-01 0.08 1.0 T 4 -144.5229833 -0.425490E-02 0.134E-01 0.12 1.0 T 5 -144.5226106 0.372676E-03 0.135E-01 0.09 1.0 T 6 -144.5239369 -0.132630E-02 0.572E-02 0.10 1.0 T 7 -144.5240687 -0.131792E-03 0.247E-02 0.10 1.0 T 8 -144.5240978 -0.290883E-04 0.994E-03 0.11 1.0 T 9 -144.5241030 -0.522923E-05 0.958E-03 0.11 1.0 T 10 -144.5241070 -0.392493E-05 0.710E-03 0.11 1.4 T 11 -144.5241087 -0.169965E-05 0.344E-03 0.11 2.9 T 12 -144.5241092 -0.534508E-06 0.160E-03 0.11 6.3 T 13 -144.5241093 -0.596621E-07 0.827E-04 0.11 12.2 T 14 -144.5241093 -0.274471E-07 0.114E-04 0.11 88.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.049 sec * total energy : -142.4327666 Eh change -0.6520372E-03 Eh gradient norm : 0.0090943 Eh/α predicted -0.5431552E-03 ( -16.70%) displ. norm : 0.4021999 α lambda -0.6967401E-03 maximum displ.: 0.2361092 α in ANC's #10, #11, #23, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.5187633 -0.144519E+03 0.977E-02 0.09 0.0 T 2 -144.4947701 0.239932E-01 0.622E-01 0.27 1.0 T 3 -144.5168499 -0.220798E-01 0.205E-01 0.14 1.0 T 4 -144.5187031 -0.185316E-02 0.102E-01 0.12 1.0 T 5 -144.5172219 0.148115E-02 0.197E-01 0.08 1.0 T 6 -144.5186189 -0.139695E-02 0.910E-02 0.10 1.0 T 7 -144.5183766 0.242303E-03 0.163E-01 0.13 1.0 T 8 -144.5192740 -0.897408E-03 0.265E-02 0.11 1.0 T 9 -144.5193319 -0.579360E-04 0.137E-02 0.11 1.0 T 10 -144.5193378 -0.592641E-05 0.129E-02 0.11 1.0 T 11 -144.5193459 -0.809265E-05 0.407E-03 0.11 2.5 T 12 -144.5193449 0.102024E-05 0.472E-03 0.11 2.1 T 13 -144.5193463 -0.143179E-05 0.125E-03 0.11 8.1 T 14 -144.5193464 -0.739204E-07 0.516E-04 0.11 19.5 T 15 -144.5193464 -0.151224E-07 0.133E-04 0.11 75.3 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.049 sec * total energy : -142.4332340 Eh change -0.4673779E-03 Eh gradient norm : 0.0073457 Eh/α predicted -0.4047245E-03 ( -13.41%) displ. norm : 0.4557743 α lambda -0.7248967E-03 maximum displ.: 0.2362651 α in ANC's #10, #7, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.5241717 -0.144524E+03 0.897E-02 0.11 0.0 T 2 -144.4645497 0.596220E-01 0.972E-01 0.04 1.0 T 3 -144.5214042 -0.568545E-01 0.234E-01 0.09 1.0 T 4 -144.5243324 -0.292826E-02 0.604E-02 0.10 1.0 T 5 -144.5226314 0.170100E-02 0.149E-01 0.12 1.0 T 6 -144.5243783 -0.174687E-02 0.712E-02 0.10 1.0 T 7 -144.5244363 -0.579935E-04 0.319E-02 0.11 1.0 T 8 -144.5244718 -0.355195E-04 0.180E-02 0.11 1.0 T 9 -144.5244779 -0.611736E-05 0.147E-02 0.11 1.0 T 10 -144.5244877 -0.976961E-05 0.908E-03 0.11 1.1 T 11 -144.5244929 -0.525364E-05 0.311E-03 0.10 3.2 T 12 -144.5244924 0.514623E-06 0.435E-03 0.10 2.3 T 13 -144.5244933 -0.894829E-06 0.206E-03 0.10 4.9 T 14 -144.5244935 -0.203973E-06 0.104E-03 0.10 9.7 T 15 -144.5244936 -0.409723E-07 0.486E-04 0.10 20.7 T 16 -144.5244936 -0.149180E-07 0.162E-04 0.10 62.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.049 sec * total energy : -142.4334137 Eh change -0.1797022E-03 Eh gradient norm : 0.0143413 Eh/α predicted -0.4377422E-03 ( 143.59%) displ. norm : 0.3207463 α lambda -0.8385737E-03 maximum displ.: 0.1832054 α in ANC's #10, #11, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.5198056 -0.144520E+03 0.103E-01 0.12 0.0 T 2 -144.4375251 0.822805E-01 0.128E+00 0.04 1.0 T 3 -144.5198963 -0.823712E-01 0.137E-01 0.11 1.0 T 4 -144.5195375 0.358821E-03 0.107E-01 0.10 1.0 T 5 -144.5200154 -0.477897E-03 0.689E-02 0.11 1.0 T 6 -144.5197034 0.312015E-03 0.825E-02 0.12 1.0 T 7 -144.5201016 -0.398222E-03 0.251E-02 0.11 1.0 T 8 -144.5201434 -0.418125E-04 0.792E-03 0.11 1.3 T 9 -144.5201426 0.806349E-06 0.684E-03 0.11 1.5 T 10 -144.5201469 -0.426776E-05 0.373E-03 0.11 2.7 T 11 -144.5201473 -0.379523E-06 0.275E-03 0.11 3.7 T 12 -144.5201476 -0.321199E-06 0.148E-03 0.11 6.8 T 13 -144.5201477 -0.560476E-07 0.958E-04 0.11 10.5 T 14 -144.5201477 -0.161435E-07 0.455E-04 0.11 22.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.050 sec * total energy : -142.4337316 Eh change -0.3179455E-03 Eh gradient norm : 0.0101708 Eh/α predicted -0.4624461E-03 ( 45.45%) displ. norm : 0.1242702 α lambda -0.3749234E-03 maximum displ.: 0.0522641 α in ANC's #11, #10, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.5220723 -0.144522E+03 0.824E-02 0.10 0.0 T 2 -144.5137190 0.835331E-02 0.475E-01 0.18 1.0 T 3 -144.5208033 -0.708430E-02 0.185E-01 0.10 1.0 T 4 -144.5217075 -0.904139E-03 0.971E-02 0.12 1.0 T 5 -144.5222255 -0.518043E-03 0.220E-02 0.11 1.0 T 6 -144.5218883 0.337171E-03 0.729E-02 0.10 1.0 T 7 -144.5222138 -0.325453E-03 0.227E-02 0.11 1.0 T 8 -144.5222217 -0.789168E-05 0.961E-03 0.11 1.0 T 9 -144.5222288 -0.707776E-05 0.293E-03 0.11 3.4 T 10 -144.5222285 0.236213E-06 0.310E-03 0.11 3.2 T 11 -144.5222294 -0.912147E-06 0.963E-04 0.11 10.4 T 12 -144.5222293 0.165377E-06 0.194E-03 0.11 5.2 T 13 -144.5222295 -0.200039E-06 0.232E-04 0.11 43.4 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.049 sec * total energy : -142.4339719 Eh change -0.2402924E-03 Eh gradient norm : 0.0051205 Eh/α predicted -0.1903605E-03 ( -20.78%) displ. norm : 0.2441314 α lambda -0.2380218E-03 maximum displ.: 0.1283002 α in ANC's #10, #1, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.5243352 -0.144524E+03 0.481E-02 0.11 0.0 T 2 -144.5184587 0.587647E-02 0.326E-01 0.08 1.0 T 3 -144.5239554 -0.549664E-02 0.143E-01 0.12 1.0 T 4 -144.5243689 -0.413490E-03 0.263E-02 0.11 1.0 T 5 -144.5242772 0.917009E-04 0.461E-02 0.11 1.0 T 6 -144.5243357 -0.585134E-04 0.318E-02 0.10 1.0 T 7 -144.5243540 -0.183249E-04 0.202E-02 0.11 1.0 T 8 -144.5243795 -0.255022E-04 0.684E-03 0.11 1.5 T 9 -144.5243806 -0.104920E-05 0.241E-03 0.11 4.2 T 10 -144.5243811 -0.551100E-06 0.131E-03 0.11 7.7 T 11 -144.5243811 -0.745908E-08 0.154E-03 0.11 6.5 T 12 -144.5243812 -0.728784E-07 0.106E-03 0.11 9.5 T 13 -144.5243812 -0.394339E-07 0.465E-04 0.11 21.6 T 14 -144.5243812 -0.110970E-07 0.212E-04 0.11 47.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.049 sec * total energy : -142.4341555 Eh change -0.1836346E-03 Eh gradient norm : 0.0045945 Eh/α predicted -0.1261057E-03 ( -31.33%) displ. norm : 0.3913967 α lambda -0.2662263E-03 maximum displ.: 0.2081202 α in ANC's #10, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.5250685 -0.144525E+03 0.650E-02 0.11 0.0 T 2 -144.5180727 0.699582E-02 0.393E-01 0.08 1.0 T 3 -144.5243610 -0.628833E-02 0.158E-01 0.13 1.0 T 4 -144.5250989 -0.737934E-03 0.396E-02 0.11 1.0 T 5 -144.5246229 0.476002E-03 0.915E-02 0.12 1.0 T 6 -144.5251001 -0.477226E-03 0.218E-02 0.11 1.0 T 7 -144.5250664 0.337060E-04 0.286E-02 0.11 1.0 T 8 -144.5251166 -0.501194E-04 0.518E-03 0.11 1.9 T 9 -144.5251162 0.369567E-06 0.394E-03 0.11 2.6 T 10 -144.5251173 -0.113866E-05 0.263E-03 0.11 3.8 T 11 -144.5251177 -0.412427E-06 0.145E-03 0.11 7.0 T 12 -144.5251177 0.504329E-08 0.144E-03 0.11 7.0 T 13 -144.5251178 -0.878238E-07 0.453E-04 0.11 22.2 T 14 -144.5251178 -0.313915E-08 0.392E-04 0.11 25.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.049 sec * total energy : -142.4343400 Eh change -0.1844310E-03 Eh gradient norm : 0.0045672 Eh/α predicted -0.1535101E-03 ( -16.77%) displ. norm : 0.2931516 α lambda -0.1364302E-03 maximum displ.: 0.1481753 α in ANC's #10, #5, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.5250460 -0.144525E+03 0.383E-02 0.11 0.0 T 2 -144.5246478 0.398167E-03 0.953E-02 0.12 1.0 T 3 -144.5243854 0.262445E-03 0.115E-01 0.10 1.0 T 4 -144.5250352 -0.649816E-03 0.463E-02 0.11 1.0 T 5 -144.5248028 0.232402E-03 0.675E-02 0.12 1.0 T 6 -144.5250321 -0.229307E-03 0.211E-02 0.11 1.0 T 7 -144.5250537 -0.215746E-04 0.209E-03 0.11 4.8 T 8 -144.5250533 0.386259E-06 0.295E-03 0.11 3.4 T 9 -144.5250533 0.314678E-07 0.372E-03 0.11 2.7 T 10 -144.5250540 -0.681962E-06 0.144E-03 0.11 7.0 T 11 -144.5250541 -0.110056E-06 0.483E-04 0.11 20.8 T 12 -144.5250540 0.147811E-07 0.754E-04 0.11 13.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.049 sec * total energy : -142.4344285 Eh change -0.8853900E-04 Eh gradient norm : 0.0031869 Eh/α predicted -0.7407787E-04 ( -16.33%) displ. norm : 0.2090133 α lambda -0.7932680E-04 maximum displ.: 0.0944341 α in ANC's #10, #1, #5, ... * RMSD in coord.: 0.7329670 α energy gain -0.3537381E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9243629773667786E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010093 0.010131 0.010196 0.010440 0.010546 0.010703 0.010766 0.010839 0.011169 0.011260 0.011492 Highest eigenvalues 2.113689 2.145077 2.150174 2.221252 2.243811 2.246225 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.5246371 -0.144525E+03 0.488E-02 0.11 0.0 T 2 -144.5141376 0.104994E-01 0.409E-01 0.19 1.0 T 3 -144.5243014 -0.101638E-01 0.831E-02 0.12 1.0 T 4 -144.5247773 -0.475897E-03 0.273E-02 0.11 1.0 T 5 -144.5243938 0.383540E-03 0.712E-02 0.10 1.0 T 6 -144.5247161 -0.322332E-03 0.410E-02 0.12 1.0 T 7 -144.5247657 -0.496119E-04 0.178E-02 0.11 1.0 T 8 -144.5247806 -0.148793E-04 0.787E-03 0.11 1.3 T 9 -144.5247809 -0.286404E-06 0.397E-03 0.11 2.5 T 10 -144.5247816 -0.768686E-06 0.224E-03 0.11 4.5 T 11 -144.5247820 -0.343481E-06 0.740E-04 0.11 13.6 T 12 -144.5247820 0.104503E-07 0.715E-04 0.11 14.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.049 sec * total energy : -142.4344814 Eh change -0.5292345E-04 Eh gradient norm : 0.0024381 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0438828 α lambda -0.5812192E-05 maximum displ.: 0.0182095 α in ANC's #10, #1, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.5249073 -0.144525E+03 0.180E-02 0.11 0.0 T 2 -144.5230679 0.183938E-02 0.187E-01 0.14 1.0 T 3 -144.5249100 -0.184209E-02 0.259E-02 0.11 1.0 T 4 -144.5249140 -0.400839E-05 0.130E-02 0.11 1.0 T 5 -144.5248844 0.296174E-04 0.286E-02 0.11 1.0 T 6 -144.5248862 -0.185206E-05 0.242E-02 0.11 1.0 T 7 -144.5249227 -0.364337E-04 0.403E-03 0.11 2.5 T 8 -144.5249235 -0.775769E-06 0.127E-03 0.11 7.9 T 9 -144.5249235 -0.168106E-07 0.704E-04 0.11 14.3 T 10 -144.5249235 -0.379388E-07 0.393E-04 0.11 25.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4345101 Eh change -0.2862269E-04 Eh gradient norm : 0.0011587 Eh/α predicted -0.1735639E-04 ( -39.36%) displ. norm : 0.2405328 α lambda -0.8485148E-04 maximum displ.: 0.1046021 α in ANC's #10, #1, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.5245538 -0.144525E+03 0.839E-02 0.10 0.0 T 2 -144.5056585 0.188952E-01 0.584E-01 0.23 1.0 T 3 -144.5244938 -0.188353E-01 0.116E-01 0.12 1.0 T 4 -144.5247669 -0.273092E-03 0.512E-02 0.12 1.0 T 5 -144.5241736 0.593264E-03 0.117E-01 0.10 1.0 T 6 -144.5246949 -0.521261E-03 0.577E-02 0.10 1.0 T 7 -144.5248593 -0.164375E-03 0.350E-02 0.11 1.0 T 8 -144.5249137 -0.543859E-04 0.777E-03 0.11 1.3 T 9 -144.5249134 0.295058E-06 0.699E-03 0.11 1.4 T 10 -144.5249184 -0.501798E-05 0.541E-03 0.11 1.9 T 11 -144.5249201 -0.171411E-05 0.815E-04 0.11 12.3 T 12 -144.5249201 0.225075E-07 0.992E-04 0.11 10.1 T 13 -144.5249201 -0.566111E-07 0.197E-04 0.11 51.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.049 sec * total energy : -142.4345714 Eh change -0.6132975E-04 Eh gradient norm : 0.0035893 Eh/α predicted -0.4352052E-04 ( -29.04%) displ. norm : 0.0642620 α lambda -0.2999991E-04 maximum displ.: 0.0287616 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.5247542 -0.144525E+03 0.159E-02 0.11 0.0 T 2 -144.5234290 0.132524E-02 0.159E-01 0.13 1.0 T 3 -144.5247517 -0.132271E-02 0.215E-02 0.11 1.0 T 4 -144.5247620 -0.103191E-04 0.979E-03 0.11 1.0 T 5 -144.5246836 0.784467E-04 0.331E-02 0.10 1.0 T 6 -144.5247598 -0.762511E-04 0.873E-03 0.11 1.2 T 7 -144.5247647 -0.487857E-05 0.204E-03 0.11 4.9 T 8 -144.5247648 -0.564953E-07 0.133E-03 0.11 7.6 T 9 -144.5247650 -0.226190E-06 0.423E-04 0.11 23.7 T 10 -144.5247650 -0.142562E-07 0.264E-04 0.11 38.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4345976 Eh change -0.2624734E-04 Eh gradient norm : 0.0026023 Eh/α predicted -0.1506437E-04 ( -42.61%) displ. norm : 0.2179637 α lambda -0.8656828E-04 maximum displ.: 0.0983654 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.5244364 -0.144524E+03 0.382E-02 0.11 0.0 T 2 -144.5207284 0.370800E-02 0.268E-01 0.14 1.0 T 3 -144.5244605 -0.373208E-02 0.486E-02 0.11 1.0 T 4 -144.5244702 -0.973530E-05 0.258E-02 0.11 1.0 T 5 -144.5239537 0.516459E-03 0.828E-02 0.10 1.0 T 6 -144.5243857 -0.431967E-03 0.377E-02 0.11 1.0 T 7 -144.5244739 -0.882257E-04 0.438E-03 0.11 2.3 T 8 -144.5244740 -0.954269E-07 0.355E-03 0.11 2.8 T 9 -144.5244756 -0.155548E-05 0.189E-03 0.11 5.3 T 10 -144.5244759 -0.288328E-06 0.800E-04 0.11 12.6 T 11 -144.5244759 -0.100516E-08 0.837E-04 0.11 12.0 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.050 sec * total energy : -142.4346568 Eh change -0.5912371E-04 Eh gradient norm : 0.0016193 Eh/α predicted -0.4534132E-04 ( -23.31%) displ. norm : 0.2840096 α lambda -0.3878685E-04 maximum displ.: 0.1344933 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.5241083 -0.144524E+03 0.430E-02 0.11 0.0 T 2 -144.5221036 0.200476E-02 0.212E-01 0.13 1.0 T 3 -144.5238572 -0.175367E-02 0.916E-02 0.10 1.0 T 4 -144.5241224 -0.265142E-03 0.329E-02 0.11 1.0 T 5 -144.5237595 0.362872E-03 0.694E-02 0.10 1.0 T 6 -144.5239967 -0.237200E-03 0.450E-02 0.12 1.0 T 7 -144.5241306 -0.133931E-03 0.713E-03 0.11 1.4 T 8 -144.5241308 -0.202057E-06 0.306E-03 0.11 3.3 T 9 -144.5241318 -0.922547E-06 0.192E-03 0.11 5.2 T 10 -144.5241321 -0.299600E-06 0.919E-04 0.11 10.9 T 11 -144.5241320 0.557788E-07 0.106E-03 0.11 9.5 T 12 -144.5241321 -0.745060E-07 0.398E-04 0.11 25.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.049 sec * total energy : -142.4346961 Eh change -0.3931909E-04 Eh gradient norm : 0.0028451 Eh/α predicted -0.2009807E-04 ( -48.88%) displ. norm : 0.1882141 α lambda 0.7118982E-05 maximum displ.: 0.0891080 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.5236348 -0.144524E+03 0.287E-02 0.11 0.0 T 2 -144.5226533 0.981518E-03 0.147E-01 0.13 1.0 T 3 -144.5235298 -0.876465E-03 0.608E-02 0.11 1.0 T 4 -144.5236427 -0.112924E-03 0.210E-02 0.11 1.0 T 5 -144.5234783 0.164434E-03 0.464E-02 0.11 1.0 T 6 -144.5235871 -0.108810E-03 0.297E-02 0.11 1.0 T 7 -144.5236453 -0.582454E-04 0.442E-03 0.11 2.3 T 8 -144.5236453 -0.330485E-07 0.179E-03 0.11 5.6 T 9 -144.5236454 -0.108451E-06 0.130E-03 0.11 7.7 T 10 -144.5236456 -0.172533E-06 0.602E-04 0.11 16.7 T 11 -144.5236456 0.163073E-07 0.702E-04 0.11 14.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.049 sec * total energy : -142.4347005 Eh change -0.4454479E-05 Eh gradient norm : 0.0038725 Eh/α predicted 0.3685036E-05 (-182.73%) displ. norm : 0.0451561 α lambda -0.3031467E-04 maximum displ.: 0.0238168 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.5243548 -0.144524E+03 0.900E-03 0.11 0.0 T 2 -144.5243452 0.960782E-05 0.278E-02 0.11 1.0 T 3 -144.5243419 0.332127E-05 0.189E-02 0.11 1.0 T 4 -144.5243460 -0.413291E-05 0.133E-02 0.11 1.0 T 5 -144.5243113 0.347065E-04 0.231E-02 0.11 1.0 T 6 -144.5243551 -0.437812E-04 0.406E-03 0.11 2.5 T 7 -144.5243554 -0.263610E-06 0.713E-04 0.11 14.1 T 8 -144.5243554 -0.932022E-08 0.801E-04 0.11 12.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.049 sec * total energy : -142.4347271 Eh change -0.2653649E-04 Eh gradient norm : 0.0024861 Eh/α predicted -0.1518981E-04 ( -42.76%) displ. norm : 0.1719871 α lambda -0.8038511E-04 maximum displ.: 0.0927257 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.5257919 -0.144526E+03 0.268E-02 0.11 0.0 T 2 -144.5229677 0.282425E-02 0.217E-01 0.09 1.0 T 3 -144.5256148 -0.264714E-02 0.540E-02 0.11 1.0 T 4 -144.5258032 -0.188374E-03 0.232E-02 0.11 1.0 T 5 -144.5254360 0.367132E-03 0.694E-02 0.12 1.0 T 6 -144.5258067 -0.370678E-03 0.152E-02 0.11 1.0 T 7 -144.5258074 -0.698714E-06 0.852E-03 0.11 1.2 T 8 -144.5258091 -0.170486E-05 0.328E-03 0.11 3.1 T 9 -144.5258098 -0.691825E-06 0.225E-03 0.11 4.5 T 10 -144.5258100 -0.161580E-06 0.163E-03 0.11 6.2 T 11 -144.5258101 -0.127706E-06 0.796E-04 0.11 12.6 T 12 -144.5258101 0.326239E-08 0.754E-04 0.11 13.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.049 sec * total energy : -142.4347787 Eh change -0.5166922E-04 Eh gradient norm : 0.0016565 Eh/α predicted -0.4138201E-04 ( -19.91%) displ. norm : 0.2489088 α lambda -0.3022305E-04 maximum displ.: 0.1424431 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.5258532 -0.144526E+03 0.392E-02 0.11 0.0 T 2 -144.5245697 0.128357E-02 0.186E-01 0.14 1.0 T 3 -144.5254478 -0.878168E-03 0.859E-02 0.11 1.0 T 4 -144.5257830 -0.335202E-03 0.413E-02 0.11 1.0 T 5 -144.5258458 -0.627210E-04 0.262E-02 0.11 1.0 T 6 -144.5258593 -0.135118E-04 0.121E-02 0.11 1.0 T 7 -144.5258599 -0.648809E-06 0.124E-02 0.11 1.0 T 8 -144.5258675 -0.757100E-05 0.407E-03 0.11 2.5 T 9 -144.5258683 -0.762827E-06 0.138E-03 0.11 7.3 T 10 -144.5258684 -0.162506E-06 0.101E-03 0.11 10.0 T 11 -144.5258684 -0.112135E-07 0.102E-03 0.11 9.9 T 12 -144.5258685 -0.446230E-07 0.129E-04 0.11 78.1 T 13 -144.5258685 0.332656E-08 0.260E-04 0.11 38.6 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.050 sec * total energy : -142.4348136 Eh change -0.3484580E-04 Eh gradient norm : 0.0027762 Eh/α predicted -0.1553018E-04 ( -55.43%) displ. norm : 0.1523640 α lambda -0.3219621E-04 maximum displ.: 0.0907888 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.5256115 -0.144526E+03 0.208E-02 0.11 0.0 T 2 -144.5254257 0.185751E-03 0.731E-02 0.12 1.0 T 3 -144.5255012 -0.754557E-04 0.455E-02 0.11 1.0 T 4 -144.5255221 -0.209206E-04 0.370E-02 0.11 1.0 T 5 -144.5255850 -0.629059E-04 0.235E-02 0.11 1.0 T 6 -144.5256132 -0.282129E-04 0.314E-03 0.11 3.2 T 7 -144.5256107 0.257884E-05 0.687E-03 0.11 1.5 T 8 -144.5256137 -0.304531E-05 0.454E-04 0.11 22.1 T 9 -144.5256137 0.289738E-07 0.604E-04 0.11 16.6 T 10 -144.5256137 -0.198117E-07 0.469E-04 0.11 21.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.049 sec * total energy : -142.4348428 Eh change -0.2918280E-04 Eh gradient norm : 0.0020860 Eh/α predicted -0.1647387E-04 ( -43.55%) displ. norm : 0.2186954 α lambda -0.4894562E-04 maximum displ.: 0.1335931 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.5251583 -0.144525E+03 0.396E-02 0.11 0.0 T 2 -144.5222517 0.290657E-02 0.260E-01 0.15 1.0 T 3 -144.5250738 -0.282207E-02 0.497E-02 0.11 1.0 T 4 -144.5250968 -0.229570E-04 0.393E-02 0.11 1.0 T 5 -144.5249135 0.183243E-03 0.683E-02 0.11 1.0 T 6 -144.5251667 -0.253190E-03 0.127E-02 0.11 1.0 T 7 -144.5251841 -0.174204E-04 0.871E-03 0.11 1.2 T 8 -144.5251844 -0.267306E-06 0.741E-03 0.11 1.4 T 9 -144.5251879 -0.348021E-05 0.102E-03 0.11 9.9 T 10 -144.5251878 0.877993E-07 0.142E-03 0.11 7.1 T 11 -144.5251879 -0.904369E-07 0.578E-04 0.11 17.4 T 12 -144.5251879 -0.168797E-07 0.161E-04 0.11 62.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.049 sec * total energy : -142.4348837 Eh change -0.4098637E-04 Eh gradient norm : 0.0007886 Eh/α predicted -0.2564611E-04 ( -37.43%) displ. norm : 0.3513102 α lambda -0.4155941E-04 maximum displ.: 0.2212787 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.5245807 -0.144525E+03 0.532E-02 0.11 0.0 T 2 -144.5215337 0.304695E-02 0.278E-01 0.15 1.0 T 3 -144.5242260 -0.269223E-02 0.829E-02 0.11 1.0 T 4 -144.5242854 -0.594614E-04 0.722E-02 0.12 1.0 T 5 -144.5242706 0.148362E-04 0.745E-02 0.11 1.0 T 6 -144.5245896 -0.319058E-03 0.167E-02 0.11 1.0 T 7 -144.5246043 -0.146321E-04 0.138E-02 0.11 1.0 T 8 -144.5246132 -0.888499E-05 0.495E-03 0.11 2.0 T 9 -144.5246143 -0.116003E-05 0.129E-03 0.11 7.8 T 10 -144.5246140 0.333055E-06 0.263E-03 0.11 3.8 T 11 -144.5246144 -0.403410E-06 0.928E-04 0.11 10.8 T 12 -144.5246144 -0.432977E-07 0.199E-04 0.11 50.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.050 sec * total energy : -142.4349303 Eh change -0.4655826E-04 Eh gradient norm : 0.0018295 Eh/α predicted -0.2192383E-04 ( -52.91%) displ. norm : 0.2062896 α lambda -0.2263870E-04 maximum displ.: 0.1380981 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.5249588 -0.144525E+03 0.304E-02 0.11 0.0 T 2 -144.5237205 0.123824E-02 0.174E-01 0.13 1.0 T 3 -144.5248324 -0.111192E-02 0.517E-02 0.11 1.0 T 4 -144.5249190 -0.865228E-04 0.331E-02 0.11 1.0 T 5 -144.5249660 -0.470827E-04 0.225E-02 0.11 1.0 T 6 -144.5249448 0.212108E-04 0.197E-02 0.11 1.0 T 7 -144.5249660 -0.211591E-04 0.818E-03 0.11 1.2 T 8 -144.5249701 -0.407073E-05 0.123E-03 0.11 8.2 T 9 -144.5249700 0.760014E-07 0.128E-03 0.11 7.8 T 10 -144.5249700 -0.105769E-07 0.101E-03 0.11 10.0 T 11 -144.5249701 -0.982109E-07 0.173E-04 0.11 58.1 T 12 -144.5249701 -0.165659E-08 0.120E-04 0.11 84.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.049 sec * total energy : -142.4349608 Eh change -0.3053274E-04 Eh gradient norm : 0.0018445 Eh/α predicted -0.1153728E-04 ( -62.21%) displ. norm : 0.1795389 α lambda -0.2726435E-04 maximum displ.: 0.1266576 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.5257385 -0.144526E+03 0.184E-02 0.11 0.0 T 2 -144.5257232 0.153893E-04 0.223E-02 0.11 1.0 T 3 -144.5256423 0.808247E-04 0.481E-02 0.12 1.0 T 4 -144.5256288 0.135577E-04 0.431E-02 0.11 1.0 T 5 -144.5256505 -0.217433E-04 0.373E-02 0.11 1.0 T 6 -144.5257324 -0.819199E-04 0.108E-02 0.11 1.0 T 7 -144.5257393 -0.685075E-05 0.179E-03 0.11 5.6 T 8 -144.5257395 -0.251937E-06 0.119E-03 0.11 8.4 T 9 -144.5257396 -0.457305E-07 0.112E-03 0.11 9.0 T 10 -144.5257397 -0.723209E-07 0.540E-04 0.11 18.6 T 11 -144.5257397 -0.404975E-08 0.312E-04 0.11 32.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.050 sec * total energy : -142.4349973 Eh change -0.3641272E-04 Eh gradient norm : 0.0010867 Eh/α predicted -0.1382915E-04 ( -62.02%) displ. norm : 0.2325439 α lambda -0.3568288E-04 maximum displ.: 0.1654175 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.5259785 -0.144526E+03 0.242E-02 0.11 0.0 T 2 -144.5258516 0.126868E-03 0.459E-02 0.11 1.0 T 3 -144.5255930 0.258617E-03 0.886E-02 0.10 1.0 T 4 -144.5259599 -0.366895E-03 0.232E-02 0.11 1.0 T 5 -144.5259725 -0.125792E-04 0.211E-02 0.11 1.0 T 6 -144.5259655 0.701281E-05 0.179E-02 0.11 1.0 T 7 -144.5259822 -0.167413E-04 0.323E-03 0.11 3.1 T 8 -144.5259823 -0.145436E-06 0.110E-03 0.11 9.1 T 9 -144.5259823 0.460073E-07 0.990E-04 0.11 10.1 T 10 -144.5259824 -0.643216E-07 0.650E-04 0.11 15.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4350442 Eh change -0.4697265E-04 Eh gradient norm : 0.0010193 Eh/α predicted -0.1827484E-04 ( -61.09%) displ. norm : 0.2842880 α lambda -0.3952427E-04 maximum displ.: 0.2010706 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.5259992 -0.144526E+03 0.295E-02 0.11 0.0 T 2 -144.5258729 0.126305E-03 0.444E-02 0.11 1.0 T 3 -144.5251504 0.722505E-03 0.124E-01 0.10 1.0 T 4 -144.5259571 -0.806715E-03 0.287E-02 0.11 1.0 T 5 -144.5259932 -0.360908E-04 0.182E-02 0.11 1.0 T 6 -144.5259989 -0.568807E-05 0.166E-02 0.12 1.0 T 7 -144.5260045 -0.566327E-05 0.537E-03 0.11 1.9 T 8 -144.5260051 -0.546453E-06 0.146E-03 0.11 6.9 T 9 -144.5260050 0.707222E-07 0.124E-03 0.11 8.1 T 10 -144.5260051 -0.429919E-07 0.961E-04 0.11 10.5 T 11 -144.5260051 -0.577377E-07 0.616E-04 0.11 16.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.049 sec * total energy : -142.4350978 Eh change -0.5353003E-04 Eh gradient norm : 0.0013966 Eh/α predicted -0.2047698E-04 ( -61.75%) displ. norm : 0.3483967 α lambda -0.4665110E-04 maximum displ.: 0.2443999 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.5259281 -0.144526E+03 0.403E-02 0.12 0.0 T 2 -144.5256516 0.276426E-03 0.122E-01 0.10 1.0 T 3 -144.5256347 0.169487E-04 0.713E-02 0.12 1.0 T 4 -144.5247124 0.922302E-03 0.130E-01 0.10 1.0 T 5 -144.5258782 -0.116585E-02 0.314E-02 0.11 1.0 T 6 -144.5259184 -0.401278E-04 0.248E-02 0.12 1.0 T 7 -144.5259320 -0.136370E-04 0.119E-02 0.12 1.0 T 8 -144.5259382 -0.616893E-05 0.269E-03 0.11 3.7 T 9 -144.5259382 -0.314593E-07 0.157E-03 0.11 6.4 T 10 -144.5259384 -0.235892E-06 0.939E-04 0.11 10.7 T 11 -144.5259384 0.433616E-08 0.810E-04 0.11 12.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.050 sec * total energy : -142.4351621 Eh change -0.6436494E-04 Eh gradient norm : 0.0017372 Eh/α predicted -0.2458649E-04 ( -61.80%) displ. norm : 0.5055876 α lambda -0.6643085E-04 maximum displ.: 0.3515295 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.5253049 -0.144525E+03 0.537E-02 0.12 0.0 T 2 -144.5248530 0.451900E-03 0.760E-02 0.12 1.0 T 3 -144.5218098 0.304321E-02 0.258E-01 0.09 1.0 T 4 -144.5242025 -0.239272E-02 0.114E-01 0.10 1.0 T 5 -144.5252653 -0.106271E-02 0.358E-02 0.11 1.0 T 6 -144.5252487 0.165970E-04 0.364E-02 0.12 1.0 T 7 -144.5253199 -0.712172E-04 0.105E-02 0.12 1.0 T 8 -144.5253220 -0.210974E-05 0.251E-03 0.12 4.0 T 9 -144.5253214 0.574591E-06 0.256E-03 0.12 3.9 T 10 -144.5253221 -0.692805E-06 0.107E-03 0.12 9.4 T 11 -144.5253221 -0.105540E-07 0.108E-03 0.12 9.3 T 12 -144.5253222 -0.930183E-07 0.340E-04 0.12 29.6 T 13 -144.5253222 -0.235337E-08 0.308E-04 0.12 32.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.049 sec * total energy : -142.4352519 Eh change -0.8975570E-04 Eh gradient norm : 0.0016526 Eh/α predicted -0.3699421E-04 ( -58.78%) displ. norm : 0.7294251 α lambda -0.8858745E-04 maximum displ.: 0.5056137 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.5241554 -0.144524E+03 0.805E-02 0.12 0.0 T 2 -144.5234551 0.700323E-03 0.179E-01 0.10 1.0 T 3 -144.5229046 0.550512E-03 0.157E-01 0.14 1.0 T 4 -144.5140631 0.884153E-02 0.364E-01 0.08 1.0 T 5 -144.5240439 -0.998078E-02 0.629E-02 0.12 1.0 T 6 -144.5238019 0.241979E-03 0.864E-02 0.13 1.0 T 7 -144.5241594 -0.357555E-03 0.248E-02 0.12 1.0 T 8 -144.5241817 -0.222268E-04 0.629E-03 0.12 1.6 T 9 -144.5241821 -0.431158E-06 0.381E-03 0.12 2.6 T 10 -144.5241830 -0.900548E-06 0.380E-03 0.12 2.6 T 11 -144.5241833 -0.340888E-06 0.225E-03 0.12 4.5 T 12 -144.5241837 -0.391845E-06 0.502E-04 0.12 20.0 T 13 -144.5241837 0.525180E-07 0.118E-03 0.12 8.5 T 14 -144.5241837 -0.548826E-07 0.241E-04 0.12 41.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.049 sec * total energy : -142.4353676 Eh change -0.1157385E-03 Eh gradient norm : 0.0017749 Eh/α predicted -0.5476875E-04 ( -52.68%) displ. norm : 0.8310166 α lambda -0.9275122E-04 maximum displ.: 0.5722945 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.5232605 -0.144523E+03 0.922E-02 0.12 0.0 T 2 -144.5197431 0.351744E-02 0.290E-01 0.09 1.0 T 3 -144.5220495 -0.230638E-02 0.158E-01 0.14 1.0 T 4 -144.5211510 0.898498E-03 0.164E-01 0.10 1.0 T 5 -144.5219210 -0.770072E-03 0.144E-01 0.13 1.0 T 6 -144.5232587 -0.133769E-02 0.374E-02 0.12 1.0 T 7 -144.5233008 -0.420646E-04 0.108E-02 0.12 1.0 T 8 -144.5233010 -0.201638E-06 0.842E-03 0.12 1.2 T 9 -144.5233058 -0.484473E-05 0.185E-03 0.12 5.4 T 10 -144.5233046 0.124440E-05 0.405E-03 0.12 2.5 T 11 -144.5233058 -0.120565E-05 0.122E-03 0.12 8.2 T 12 -144.5233059 -0.710099E-07 0.756E-04 0.12 13.3 T 13 -144.5233058 0.281908E-07 0.124E-03 0.12 8.1 T 14 -144.5233059 -0.609749E-07 0.236E-04 0.12 42.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.050 sec * total energy : -142.4354842 Eh change -0.1166192E-03 Eh gradient norm : 0.0020905 Eh/α predicted -0.6061082E-04 ( -48.03%) displ. norm : 0.4649555 α lambda -0.8014090E-04 maximum displ.: 0.3199159 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.5238610 -0.144524E+03 0.556E-02 0.12 0.0 T 2 -144.5183396 0.552133E-02 0.330E-01 0.09 1.0 T 3 -144.5238064 -0.546678E-02 0.577E-02 0.12 1.0 T 4 -144.5238261 -0.196969E-04 0.549E-02 0.12 1.0 T 5 -144.5237400 0.861515E-04 0.430E-02 0.11 1.0 T 6 -144.5238582 -0.118253E-03 0.244E-02 0.12 1.0 T 7 -144.5238954 -0.371923E-04 0.649E-03 0.12 1.5 T 8 -144.5238964 -0.951688E-06 0.403E-03 0.12 2.5 T 9 -144.5238976 -0.122681E-05 0.165E-03 0.12 6.1 T 10 -144.5238976 0.279948E-08 0.127E-03 0.12 7.9 T 11 -144.5238977 -0.101904E-06 0.349E-04 0.12 28.8 T 12 -144.5238977 0.775719E-08 0.410E-04 0.12 24.5 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.050 sec * total energy : -142.4355553 Eh change -0.7105980E-04 Eh gradient norm : 0.0018915 Eh/α predicted -0.4873655E-04 ( -31.41%) displ. norm : 0.7788715 α lambda -0.9996506E-04 maximum displ.: 0.5373959 α in ANC's #1, #2, #12, ... * RMSD in coord.: 0.6163557 α energy gain -0.1126786E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9031828748526035E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010003 0.010125 0.010236 0.010388 0.010491 0.010598 0.010702 0.010833 0.011018 0.011260 0.011290 Highest eigenvalues 2.112345 2.144796 2.149046 2.216744 2.242697 2.246105 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.5250655 -0.144525E+03 0.107E-01 0.13 0.0 T 2 -144.4693454 0.557201E-01 0.100E+00 0.06 1.0 T 3 -144.5252283 -0.558830E-01 0.994E-02 0.12 1.0 T 4 -144.5241627 0.106561E-02 0.140E-01 0.13 1.0 T 5 -144.5249684 -0.805703E-03 0.644E-02 0.11 1.0 T 6 -144.5251616 -0.193176E-03 0.456E-02 0.12 1.0 T 7 -144.5252551 -0.934939E-04 0.307E-02 0.12 1.0 T 8 -144.5252954 -0.403290E-04 0.159E-02 0.12 1.0 T 9 -144.5253085 -0.131092E-04 0.319E-03 0.12 3.2 T 10 -144.5253083 0.185623E-06 0.465E-03 0.12 2.2 T 11 -144.5253078 0.520801E-06 0.510E-03 0.12 2.0 T 12 -144.5253094 -0.155998E-05 0.211E-03 0.12 4.8 T 13 -144.5253095 -0.113317E-06 0.120E-03 0.12 8.4 T 14 -144.5253096 -0.724205E-07 0.583E-04 0.12 17.2 T 15 -144.5253096 -0.835288E-08 0.343E-04 0.12 29.3 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.049 sec * total energy : -142.4356788 Eh change -0.1235071E-03 Eh gradient norm : 0.0016967 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0551412 α lambda -0.2845602E-05 maximum displ.: 0.0263931 α in ANC's #11, #5, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.5268053 -0.144527E+03 0.147E-02 0.12 0.0 T 2 -144.5261949 0.610367E-03 0.909E-02 0.11 1.0 T 3 -144.5268029 -0.607967E-03 0.291E-02 0.12 1.0 T 4 -144.5268086 -0.570333E-05 0.796E-03 0.12 1.3 T 5 -144.5268006 0.793766E-05 0.136E-02 0.12 1.0 T 6 -144.5268103 -0.964681E-05 0.529E-03 0.12 1.9 T 7 -144.5268096 0.659759E-06 0.413E-03 0.12 2.4 T 8 -144.5268108 -0.114812E-05 0.830E-04 0.12 12.1 T 9 -144.5268107 0.208476E-07 0.711E-04 0.12 14.1 T 10 -144.5268108 -0.360755E-07 0.368E-04 0.12 27.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4357030 Eh change -0.2422731E-04 Eh gradient norm : 0.0008315 Eh/α predicted -0.1094462E-04 ( -54.83%) displ. norm : 0.1505482 α lambda -0.3752948E-04 maximum displ.: 0.0747534 α in ANC's #11, #5, #2, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -144.5279017 -0.144528E+03 0.620E-02 0.12 0.0 T 2 -144.4942447 0.336570E-01 0.780E-01 0.06 1.0 T 3 -144.5279782 -0.337335E-01 0.126E-01 0.12 1.0 T 4 -144.5280362 -0.579850E-04 0.204E-02 0.12 1.0 T 5 -144.5280473 -0.111343E-04 0.118E-02 0.12 1.0 T 6 -144.5280479 -0.553251E-06 0.701E-03 0.12 1.4 T 7 -144.5280439 0.396852E-05 0.696E-03 0.12 1.4 T 8 -144.5280481 -0.420856E-05 0.431E-03 0.12 2.3 T 9 -144.5280494 -0.131858E-05 0.805E-04 0.12 12.5 T 10 -144.5280493 0.125687E-06 0.159E-03 0.12 6.3 T 11 -144.5280495 -0.156366E-06 0.531E-04 0.12 18.9 T 12 -144.5280494 0.335103E-07 0.755E-04 0.12 13.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.050 sec * total energy : -142.4357404 Eh change -0.3732531E-04 Eh gradient norm : 0.0020338 Eh/α predicted -0.1896201E-04 ( -49.20%) displ. norm : 0.1076068 α lambda -0.2822180E-04 maximum displ.: 0.0521718 α in ANC's #11, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -144.5274492 -0.144527E+03 0.258E-02 0.12 0.0 T 2 -144.5269479 0.501341E-03 0.107E-01 0.11 1.0 T 3 -144.5270629 -0.114996E-03 0.965E-02 0.13 1.0 T 4 -144.5274520 -0.389176E-03 0.121E-02 0.12 1.0 T 5 -144.5274474 0.462212E-05 0.226E-02 0.12 1.0 T 6 -144.5274213 0.261392E-04 0.225E-02 0.12 1.0 T 7 -144.5274509 -0.295727E-04 0.767E-03 0.12 1.3 T 8 -144.5274550 -0.416177E-05 0.155E-03 0.12 6.5 T 9 -144.5274552 -0.170350E-06 0.881E-04 0.12 11.4 T 10 -144.5274553 -0.977900E-07 0.432E-04 0.12 23.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4357625 Eh change -0.2212212E-04 Eh gradient norm : 0.0015815 Eh/α predicted -0.1427432E-04 ( -35.47%) displ. norm : 0.2366536 α lambda -0.3204032E-04 maximum displ.: 0.1136640 α in ANC's #11, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -144.5259450 -0.144526E+03 0.666E-02 0.12 0.0 T 2 -144.5186615 0.728341E-02 0.395E-01 0.09 1.0 T 3 -144.5241337 -0.547216E-02 0.236E-01 0.14 1.0 T 4 -144.5259634 -0.182969E-02 0.335E-02 0.12 1.0 T 5 -144.5259787 -0.153284E-04 0.414E-02 0.12 1.0 T 6 -144.5257793 0.199424E-03 0.572E-02 0.11 1.0 T 7 -144.5259659 -0.186601E-03 0.203E-02 0.12 1.0 T 8 -144.5259889 -0.229784E-04 0.108E-02 0.12 1.0 T 9 -144.5259981 -0.924233E-05 0.199E-03 0.12 5.0 T 10 -144.5259984 -0.251731E-06 0.117E-03 0.12 8.6 T 11 -144.5259984 -0.381405E-07 0.915E-04 0.12 11.0 T 12 -144.5259984 -0.267052E-07 0.564E-04 0.12 17.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.049 sec * total energy : -142.4357916 Eh change -0.2910311E-04 Eh gradient norm : 0.0011223 Eh/α predicted -0.1642003E-04 ( -43.58%) displ. norm : 0.1081595 α lambda -0.1577703E-04 maximum displ.: 0.0531939 α in ANC's #2, #11, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -144.5260359 -0.144526E+03 0.297E-02 0.12 0.0 T 2 -144.5243080 0.172796E-02 0.201E-01 0.10 1.0 T 3 -144.5257487 -0.144074E-02 0.879E-02 0.13 1.0 T 4 -144.5260494 -0.300630E-03 0.111E-02 0.12 1.0 T 5 -144.5260153 0.340494E-04 0.224E-02 0.12 1.0 T 6 -144.5260331 -0.178271E-04 0.159E-02 0.12 1.0 T 7 -144.5260477 -0.145659E-04 0.656E-03 0.12 1.5 T 8 -144.5260512 -0.349684E-05 0.664E-04 0.12 15.1 T 9 -144.5260512 -0.210600E-07 0.364E-04 0.12 27.6 T 10 -144.5260512 0.181531E-07 0.530E-04 0.12 19.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.049 sec * total energy : -142.4358112 Eh change -0.1964286E-04 Eh gradient norm : 0.0010261 Eh/α predicted -0.7932155E-05 ( -59.62%) displ. norm : 0.2410107 α lambda -0.3885564E-04 maximum displ.: 0.1211565 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -144.5260539 -0.144526E+03 0.542E-02 0.12 0.0 T 2 -144.5248623 0.119159E-02 0.214E-01 0.10 1.0 T 3 -144.5248567 0.561520E-05 0.151E-01 0.14 1.0 T 4 -144.5260821 -0.122535E-02 0.321E-02 0.12 1.0 T 5 -144.5258794 0.202641E-03 0.549E-02 0.11 1.0 T 6 -144.5260469 -0.167491E-03 0.276E-02 0.12 1.0 T 7 -144.5260652 -0.182630E-04 0.171E-02 0.12 1.0 T 8 -144.5260896 -0.243679E-04 0.269E-03 0.12 3.7 T 9 -144.5260898 -0.268317E-06 0.287E-03 0.12 3.5 T 10 -144.5260897 0.157055E-06 0.261E-03 0.12 3.9 T 11 -144.5260901 -0.423933E-06 0.970E-04 0.12 10.4 T 12 -144.5260902 -0.742335E-07 0.305E-04 0.12 32.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.049 sec * total energy : -142.4358516 Eh change -0.4040217E-04 Eh gradient norm : 0.0015239 Eh/α predicted -0.1992962E-04 ( -50.67%) displ. norm : 0.2398843 α lambda -0.2740983E-04 maximum displ.: 0.1278654 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -144.5259786 -0.144526E+03 0.515E-02 0.12 0.0 T 2 -144.5252180 0.760532E-03 0.192E-01 0.11 1.0 T 3 -144.5251723 0.457522E-04 0.123E-01 0.14 1.0 T 4 -144.5259820 -0.809689E-03 0.397E-02 0.12 1.0 T 5 -144.5258391 0.142848E-03 0.471E-02 0.11 1.0 T 6 -144.5258477 -0.852704E-05 0.480E-02 0.12 1.0 T 7 -144.5260139 -0.166285E-03 0.854E-03 0.12 1.2 T 8 -144.5260175 -0.357487E-05 0.156E-03 0.12 6.4 T 9 -144.5260174 0.138312E-06 0.213E-03 0.12 4.7 T 10 -144.5260175 -0.164510E-06 0.880E-04 0.12 11.4 T 11 -144.5260176 -0.547919E-08 0.913E-04 0.12 11.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.050 sec * total energy : -142.4358794 Eh change -0.2773926E-04 Eh gradient norm : 0.0015819 Eh/α predicted -0.1405614E-04 ( -49.33%) displ. norm : 0.2011396 α lambda -0.2150280E-04 maximum displ.: 0.1129253 α in ANC's #2, #11, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -144.5263697 -0.144526E+03 0.414E-02 0.12 0.0 T 2 -144.5259738 0.395843E-03 0.135E-01 0.11 1.0 T 3 -144.5257393 0.234521E-03 0.108E-01 0.13 1.0 T 4 -144.5263903 -0.650961E-03 0.280E-02 0.12 1.0 T 5 -144.5262948 0.954275E-04 0.403E-02 0.12 1.0 T 6 -144.5263931 -0.983123E-04 0.965E-03 0.12 1.0 T 7 -144.5263494 0.437263E-04 0.244E-02 0.12 1.0 T 8 -144.5263953 -0.459336E-04 0.210E-03 0.12 4.8 T 9 -144.5263955 -0.152680E-06 0.159E-03 0.12 6.3 T 10 -144.5263956 -0.110786E-06 0.125E-03 0.12 8.0 T 11 -144.5263957 -0.109807E-06 0.539E-04 0.12 18.6 T 12 -144.5263957 -0.164541E-07 0.144E-04 0.12 70.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.049 sec * total energy : -142.4359039 Eh change -0.2457130E-04 Eh gradient norm : 0.0010157 Eh/α predicted -0.1094545E-04 ( -55.45%) displ. norm : 0.1989593 α lambda -0.2487583E-04 maximum displ.: 0.1175865 α in ANC's #2, #11, #14, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -144.5268450 -0.144527E+03 0.420E-02 0.12 0.0 T 2 -144.5246548 0.219025E-02 0.238E-01 0.10 1.0 T 3 -144.5263021 -0.164727E-02 0.115E-01 0.13 1.0 T 4 -144.5268738 -0.571700E-03 0.212E-02 0.12 1.0 T 5 -144.5268407 0.330991E-04 0.251E-02 0.12 1.0 T 6 -144.5268486 -0.789100E-05 0.201E-02 0.12 1.0 T 7 -144.5268703 -0.217584E-04 0.870E-03 0.12 1.2 T 8 -144.5268764 -0.607625E-05 0.234E-03 0.12 4.3 T 9 -144.5268767 -0.307565E-06 0.101E-03 0.12 9.9 T 10 -144.5268767 -0.492186E-07 0.860E-04 0.12 11.7 T 11 -144.5268767 -0.274784E-08 0.653E-04 0.12 15.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.049 sec * total energy : -142.4359300 Eh change -0.2607200E-04 Eh gradient norm : 0.0008992 Eh/α predicted -0.1266094E-04 ( -51.44%) displ. norm : 0.1526065 α lambda -0.1753177E-04 maximum displ.: 0.0954129 α in ANC's #2, #11, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -144.5266026 -0.144527E+03 0.264E-02 0.12 0.0 T 2 -144.5258959 0.706723E-03 0.122E-01 0.11 1.0 T 3 -144.5263804 -0.484503E-03 0.742E-02 0.13 1.0 T 4 -144.5266047 -0.224375E-03 0.197E-02 0.12 1.0 T 5 -144.5265727 0.320768E-04 0.282E-02 0.12 1.0 T 6 -144.5266080 -0.353302E-04 0.955E-03 0.12 1.1 T 7 -144.5266002 0.781108E-05 0.133E-02 0.12 1.0 T 8 -144.5266138 -0.136555E-04 0.165E-03 0.12 6.1 T 9 -144.5266140 -0.191450E-06 0.949E-04 0.12 10.6 T 10 -144.5266141 -0.142205E-07 0.649E-04 0.12 15.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.050 sec * total energy : -142.4359488 Eh change -0.1882363E-04 Eh gradient norm : 0.0010155 Eh/α predicted -0.8860119E-05 ( -52.93%) displ. norm : 0.1119255 α lambda -0.1178069E-04 maximum displ.: 0.0734750 α in ANC's #2, #11, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -144.5263104 -0.144526E+03 0.193E-02 0.12 0.0 T 2 -144.5253396 0.970820E-03 0.141E-01 0.11 1.0 T 3 -144.5263029 -0.963311E-03 0.236E-02 0.12 1.0 T 4 -144.5263172 -0.143017E-04 0.171E-02 0.12 1.0 T 5 -144.5263108 0.640138E-05 0.109E-02 0.12 1.0 T 6 -144.5263116 -0.862866E-06 0.915E-03 0.12 1.1 T 7 -144.5263169 -0.530476E-05 0.464E-03 0.12 2.2 T 8 -144.5263184 -0.141220E-05 0.372E-04 0.12 27.0 T 9 -144.5263183 0.202555E-07 0.537E-04 0.12 18.7 T 10 -144.5263184 -0.171326E-07 0.359E-04 0.12 28.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.050 sec * total energy : -142.4359633 Eh change -0.1444795E-04 Eh gradient norm : 0.0008301 Eh/α predicted -0.5927469E-05 ( -58.97%) displ. norm : 0.1195350 α lambda -0.1368541E-04 maximum displ.: 0.0772773 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -144.5260482 -0.144526E+03 0.196E-02 0.12 0.0 T 2 -144.5253953 0.652928E-03 0.123E-01 0.11 1.0 T 3 -144.5260234 -0.628105E-03 0.238E-02 0.12 1.0 T 4 -144.5260018 0.215796E-04 0.304E-02 0.12 1.0 T 5 -144.5260502 -0.483920E-04 0.101E-02 0.12 1.0 T 6 -144.5260516 -0.139749E-05 0.561E-03 0.12 1.8 T 7 -144.5260532 -0.155151E-05 0.276E-03 0.12 3.6 T 8 -144.5260535 -0.343472E-06 0.399E-04 0.12 25.2 T 9 -144.5260535 0.433175E-08 0.382E-04 0.12 26.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.049 sec * total energy : -142.4359797 Eh change -0.1644917E-04 Eh gradient norm : 0.0005936 Eh/α predicted -0.6886564E-05 ( -58.13%) displ. norm : 0.1379091 α lambda -0.1421755E-04 maximum displ.: 0.0893211 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -144.5257407 -0.144526E+03 0.244E-02 0.12 0.0 T 2 -144.5249414 0.799243E-03 0.139E-01 0.11 1.0 T 3 -144.5256838 -0.742323E-03 0.391E-02 0.13 1.0 T 4 -144.5257365 -0.527060E-04 0.222E-02 0.12 1.0 T 5 -144.5257009 0.355283E-04 0.249E-02 0.13 1.0 T 6 -144.5257463 -0.453841E-04 0.399E-03 0.12 2.5 T 7 -144.5257471 -0.796610E-06 0.201E-03 0.12 5.0 T 8 -144.5257472 -0.596057E-07 0.375E-04 0.12 26.8 T 9 -144.5257472 0.232139E-07 0.487E-04 0.12 20.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.049 sec * total energy : -142.4359964 Eh change -0.1669562E-04 Eh gradient norm : 0.0007478 Eh/α predicted -0.7172456E-05 ( -57.04%) displ. norm : 0.1274511 α lambda -0.1167145E-04 maximum displ.: 0.0854736 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -144.5257478 -0.144526E+03 0.276E-02 0.12 0.0 T 2 -144.5237362 0.201166E-02 0.217E-01 0.10 1.0 T 3 -144.5256979 -0.196176E-02 0.393E-02 0.13 1.0 T 4 -144.5257524 -0.544668E-04 0.184E-02 0.12 1.0 T 5 -144.5257162 0.361877E-04 0.254E-02 0.13 1.0 T 6 -144.5257613 -0.451053E-04 0.462E-03 0.12 2.2 T 7 -144.5257618 -0.450938E-06 0.220E-03 0.12 4.6 T 8 -144.5257618 -0.294419E-07 0.666E-04 0.12 15.1 T 9 -144.5257618 0.153418E-07 0.570E-04 0.12 17.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360109 Eh change -0.1444219E-04 Eh gradient norm : 0.0007760 Eh/α predicted -0.5881033E-05 ( -59.28%) displ. norm : 0.1136631 α lambda -0.1031892E-04 maximum displ.: 0.0797032 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -144.5260240 -0.144526E+03 0.243E-02 0.12 0.0 T 2 -144.5246785 0.134544E-02 0.178E-01 0.10 1.0 T 3 -144.5259865 -0.130798E-02 0.353E-02 0.13 1.0 T 4 -144.5260259 -0.394275E-04 0.174E-02 0.12 1.0 T 5 -144.5259858 0.401491E-04 0.265E-02 0.13 1.0 T 6 -144.5260337 -0.479359E-04 0.399E-03 0.12 2.5 T 7 -144.5260339 -0.145356E-06 0.203E-03 0.12 5.0 T 8 -144.5260340 -0.749298E-07 0.749E-04 0.12 13.4 T 9 -144.5260339 0.328419E-08 0.599E-04 0.12 16.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360240 Eh change -0.1309574E-04 Eh gradient norm : 0.0005691 Eh/α predicted -0.5192551E-05 ( -60.35%) displ. norm : 0.1021255 α lambda -0.9247946E-05 maximum displ.: 0.0743850 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -144.5262468 -0.144526E+03 0.243E-02 0.12 0.0 T 2 -144.5245700 0.167674E-02 0.197E-01 0.10 1.0 T 3 -144.5262166 -0.164660E-02 0.311E-02 0.13 1.0 T 4 -144.5262469 -0.302242E-04 0.182E-02 0.12 1.0 T 5 -144.5262345 0.123722E-04 0.197E-02 0.12 1.0 T 6 -144.5262586 -0.241587E-04 0.388E-03 0.12 2.6 T 7 -144.5262586 0.686663E-07 0.245E-03 0.12 4.1 T 8 -144.5262588 -0.202619E-06 0.123E-03 0.12 8.1 T 9 -144.5262589 -0.870571E-07 0.437E-04 0.12 23.0 T 10 -144.5262589 -0.967918E-08 0.309E-04 0.12 32.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360357 Eh change -0.1174567E-04 Eh gradient norm : 0.0004033 Eh/α predicted -0.4646956E-05 ( -60.44%) displ. norm : 0.0917378 α lambda -0.7871367E-05 maximum displ.: 0.0679095 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -144.5264543 -0.144526E+03 0.171E-02 0.12 0.0 T 2 -144.5262360 0.218299E-03 0.802E-02 0.11 1.0 T 3 -144.5264050 -0.168955E-03 0.298E-02 0.13 1.0 T 4 -144.5264191 -0.141047E-04 0.251E-02 0.12 1.0 T 5 -144.5264555 -0.363709E-04 0.751E-03 0.12 1.3 T 6 -144.5264529 0.255539E-05 0.725E-03 0.12 1.4 T 7 -144.5264567 -0.384642E-05 0.231E-03 0.12 4.4 T 8 -144.5264570 -0.272515E-06 0.783E-04 0.12 12.8 T 9 -144.5264570 -0.320011E-08 0.587E-04 0.12 17.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360457 Eh change -0.1000686E-04 Eh gradient norm : 0.0004061 Eh/α predicted -0.3954372E-05 ( -60.48%) displ. norm : 0.0809885 α lambda -0.6591899E-05 maximum displ.: 0.0604417 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -144.5265654 -0.144527E+03 0.152E-02 0.12 0.0 T 2 -144.5263710 0.194378E-03 0.757E-02 0.11 1.0 T 3 -144.5265271 -0.156073E-03 0.261E-02 0.13 1.0 T 4 -144.5265421 -0.150191E-04 0.213E-02 0.12 1.0 T 5 -144.5265667 -0.246053E-04 0.395E-03 0.12 2.5 T 6 -144.5265624 0.432351E-05 0.790E-03 0.12 1.3 T 7 -144.5265674 -0.495898E-05 0.144E-03 0.12 7.0 T 8 -144.5265674 -0.408468E-08 0.805E-04 0.12 12.5 T 9 -144.5265674 -0.313000E-07 0.231E-04 0.12 43.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360543 Eh change -0.8616938E-05 Eh gradient norm : 0.0004300 Eh/α predicted -0.3309377E-05 ( -61.59%) displ. norm : 0.0756342 α lambda -0.5985557E-05 maximum displ.: 0.0568838 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -144.5265021 -0.144527E+03 0.119E-02 0.12 0.0 T 2 -144.5264633 0.388131E-04 0.284E-02 0.13 1.0 T 3 -144.5264399 0.234190E-04 0.369E-02 0.12 1.0 T 4 -144.5265025 -0.626302E-04 0.965E-03 0.12 1.0 T 5 -144.5264944 0.813879E-05 0.111E-02 0.12 1.0 T 6 -144.5265021 -0.772205E-05 0.336E-03 0.12 3.0 T 7 -144.5265027 -0.571427E-06 0.146E-03 0.12 6.9 T 8 -144.5265028 -0.868069E-07 0.424E-04 0.12 23.7 T 9 -144.5265028 0.324380E-08 0.339E-04 0.12 29.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360622 Eh change -0.7870196E-05 Eh gradient norm : 0.0003878 Eh/α predicted -0.3002503E-05 ( -61.85%) displ. norm : 0.0710131 α lambda -0.5346071E-05 maximum displ.: 0.0546662 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -144.5264073 -0.144526E+03 0.988E-03 0.12 0.0 T 2 -144.5263778 0.295350E-04 0.238E-02 0.13 1.0 T 3 -144.5263882 -0.104029E-04 0.215E-02 0.12 1.0 T 4 -144.5264059 -0.176922E-04 0.125E-02 0.12 1.0 T 5 -144.5264048 0.104558E-05 0.946E-03 0.12 1.1 T 6 -144.5264072 -0.237480E-05 0.298E-03 0.12 3.4 T 7 -144.5264076 -0.381055E-06 0.151E-03 0.12 6.6 T 8 -144.5264078 -0.188911E-06 0.562E-04 0.12 17.9 T 9 -144.5264078 -0.116245E-09 0.567E-04 0.12 17.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.050 sec * total energy : -142.4360691 Eh change -0.6949060E-05 Eh gradient norm : 0.0002911 Eh/α predicted -0.2679976E-05 ( -61.43%) displ. norm : 0.0596643 α lambda -0.4249423E-05 maximum displ.: 0.0474474 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -144.5263711 -0.144526E+03 0.887E-03 0.12 0.0 T 2 -144.5263049 0.662515E-04 0.375E-02 0.13 1.0 T 3 -144.5263603 -0.553793E-04 0.177E-02 0.12 1.0 T 4 -144.5263715 -0.112599E-04 0.760E-03 0.12 1.3 T 5 -144.5263710 0.486238E-06 0.690E-03 0.12 1.5 T 6 -144.5263686 0.248095E-05 0.696E-03 0.12 1.4 T 7 -144.5263719 -0.336967E-05 0.514E-04 0.12 19.6 T 8 -144.5263719 0.946437E-08 0.394E-04 0.12 25.5 T 9 -144.5263719 -0.590757E-08 0.367E-04 0.12 27.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360749 Eh change -0.5704770E-05 Eh gradient norm : 0.0002421 Eh/α predicted -0.2129210E-05 ( -62.68%) displ. norm : 0.0505162 α lambda -0.3644734E-05 maximum displ.: 0.0408795 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -144.5263172 -0.144526E+03 0.754E-03 0.12 0.0 T 2 -144.5262851 0.320180E-04 0.304E-02 0.13 1.0 T 3 -144.5263065 -0.214098E-04 0.139E-02 0.12 1.0 T 4 -144.5263108 -0.429166E-05 0.106E-02 0.12 1.0 T 5 -144.5263170 -0.619642E-05 0.500E-03 0.12 2.0 T 6 -144.5263172 -0.118538E-06 0.284E-03 0.12 3.5 T 7 -144.5263177 -0.517473E-06 0.617E-04 0.12 16.3 T 8 -144.5263177 -0.132195E-07 0.284E-04 0.12 35.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360800 Eh change -0.5124525E-05 Eh gradient norm : 0.0002419 Eh/α predicted -0.1825395E-05 ( -64.38%) displ. norm : 0.0518370 α lambda -0.3987169E-05 maximum displ.: 0.0411434 α in ANC's #2, #5, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -144.5263301 -0.144526E+03 0.874E-03 0.12 0.0 T 2 -144.5262950 0.351575E-04 0.360E-02 0.13 1.0 T 3 -144.5263117 -0.166864E-04 0.176E-02 0.12 1.0 T 4 -144.5263247 -0.130881E-04 0.101E-02 0.12 1.0 T 5 -144.5263301 -0.532735E-05 0.443E-03 0.12 2.3 T 6 -144.5263302 -0.148495E-06 0.330E-03 0.12 3.0 T 7 -144.5263308 -0.556486E-06 0.746E-04 0.12 13.5 T 8 -144.5263308 -0.199463E-07 0.232E-04 0.12 43.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360857 Eh change -0.5696409E-05 Eh gradient norm : 0.0002623 Eh/α predicted -0.1997442E-05 ( -64.94%) displ. norm : 0.0645771 α lambda -0.5042182E-05 maximum displ.: 0.0494503 α in ANC's #2, #5, #8, ... * RMSD in coord.: 0.2367207 α energy gain -0.5303813E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9372445205559955E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010155 0.010221 0.010271 0.010485 0.010620 0.010711 0.010897 0.011050 0.011296 0.011370 Highest eigenvalues 2.109953 2.148223 2.148553 2.214743 2.242907 2.248444 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -144.5263571 -0.144526E+03 0.124E-02 0.12 0.0 T 2 -144.5262516 0.105492E-03 0.582E-02 0.13 1.0 T 3 -144.5263165 -0.649207E-04 0.259E-02 0.12 1.0 T 4 -144.5263511 -0.345835E-04 0.116E-02 0.12 1.0 T 5 -144.5263582 -0.712315E-05 0.579E-03 0.12 1.7 T 6 -144.5263578 0.342128E-06 0.393E-03 0.12 2.6 T 7 -144.5263588 -0.934090E-06 0.115E-03 0.12 8.7 T 8 -144.5263588 -0.490823E-07 0.393E-04 0.12 25.5 T 9 -144.5263588 -0.234186E-08 0.160E-04 0.12 62.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360928 Eh change -0.7104997E-05 Eh gradient norm : 0.0002607 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0203812 α lambda -0.8137770E-07 maximum displ.: 0.0159849 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -144.5263898 -0.144526E+03 0.334E-03 0.12 0.0 T 2 -144.5263894 0.445534E-06 0.855E-03 0.12 1.2 T 3 -144.5263898 -0.407489E-06 0.214E-03 0.12 4.7 T 4 -144.5263869 0.289770E-05 0.736E-03 0.12 1.4 T 5 -144.5263897 -0.286284E-05 0.299E-03 0.12 3.4 T 6 -144.5263898 -0.387410E-07 0.132E-03 0.12 7.6 T 7 -144.5263898 -0.368252E-07 0.107E-03 0.12 9.4 T 8 -144.5263899 -0.832505E-07 0.136E-04 0.12 74.1 T 9 -144.5263899 0.557634E-10 0.902E-05 0.12 111.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.049 sec * total energy : -142.4360957 Eh change -0.2875069E-05 Eh gradient norm : 0.0001713 Eh/α predicted -0.1035021E-05 ( -64.00%) displ. norm : 0.0501441 α lambda -0.4485413E-05 maximum displ.: 0.0339320 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0370410 Eh -23.2435 kcal/mol total RMSD : 1.1840576 a0 0.6266 Å total power (kW/mol): -1.4301619 (step) -6.4406 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.100 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.764 sec ( 5.060%) ANC generation ... 0 min, 0.039 sec ( 0.262%) coordinate transformation ... 0 min, 0.005 sec ( 0.033%) single point calculation ... 0 min, 14.141 sec ( 93.649%) optimization log ... 0 min, 0.035 sec ( 0.233%) hessian update ... 0 min, 0.006 sec ( 0.041%) rational function ... 0 min, 0.024 sec ( 0.157%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -2.60194349682247 2.87785118329801 4.06592026332806 Mo -3.77007796393720 3.68132958700422 5.42813669017966 N -4.67211406737612 2.41841763752703 6.64276271518243 C -3.84872555552078 1.80670172015477 7.66822939761249 C -2.38351836708046 1.83967836713880 7.22932683968924 N -2.07262868904015 3.15155117618778 6.65110689458301 C -0.89562904721936 3.10125829041410 5.78083062063379 C -1.26922258979513 2.44843877365544 4.44954724111180 C -1.90410410505041 4.15822765936998 7.70592385910907 C -2.25527848084570 5.53355448735126 7.14631930902170 N -3.44297896947760 5.39585983930647 6.32711646300853 H -0.53287456421227 2.73863026722664 3.68335749840308 H -1.22149255424992 1.34961245325759 4.53606699701770 H -0.58743365580345 4.13255069616141 5.58598495303617 H -0.06573029866677 2.56500810824058 6.25937277987706 H -2.43084715102238 6.23244141619916 7.97763388090312 H -1.41645674674211 5.93916972446797 6.55479200294745 H -2.61215475282198 3.93071632685889 8.50614034954870 H -0.88608362586094 4.14014655798197 8.11350410339581 H -4.14729390564131 0.75807921620723 7.82554076087250 H -3.97672842895906 2.32405476185413 8.63389495381563 H -2.24692424195808 1.08838981118193 6.44665813172747 H -1.71733623020210 1.60719284726171 8.06983649476613 C -2.99133809106205 2.35252196846664 2.78226315188706 C -3.53757319866995 0.91438063661785 2.86212074460767 C -4.84272343966803 0.90368771648209 3.67029560015970 C -6.04714722320624 1.04980055543383 2.79118762154853 N -6.68654991309031 2.21077652009618 2.83890110117296 C -7.74360632448974 2.39808562345317 2.03673625415022 N -8.24255877241806 1.53649105563468 1.20326950915316 C -7.63337215015146 0.32308499156969 1.12550040525022 C -8.13388064882988 -0.63961098237481 0.23254896250983 C -7.53054241695361 -1.86827645719719 0.14006279706765 C -6.41931757894759 -2.17878755431056 0.93575259125094 C -5.90891012091313 -1.26038023063760 1.81594508841868 C -6.49690242759761 0.01627229268125 1.92938194254186 C -3.94939146928744 6.66281171778409 5.86456317038252 C -3.25154903207275 7.11610931733662 4.56503290564902 C -3.44776117441498 6.04836656344709 3.49829502921527 C -4.65660239440851 6.19628533994354 2.69977242999174 N -5.65704734065074 6.98797061733701 3.18107185310520 C -6.86910523439238 6.74914085586173 2.73805734570512 N -7.26317163147296 5.79259196919349 1.91497992669747 C -6.26143891265290 5.20282674601983 1.19159523186474 C -6.59019168776884 4.39159070706667 0.10038321312930 C -5.59437114763616 3.82739327646142 -0.67089692761640 C -4.25670226797921 4.07283709169549 -0.38295118434519 C -3.91015728067664 4.86585279719124 0.69353475618306 C -4.89547489922156 5.42445623245340 1.51209114501203 C -6.08017477843202 2.22151132484024 6.86918561294045 C -6.69784023354373 3.32386993532892 7.75444918908229 C -8.22525610484351 3.26657736351311 7.76548832050278 C -8.85010061453460 3.54642232764455 6.42729312747618 N -8.09619789666463 4.12153330553670 5.50421839781699 C -8.61024860373292 4.29821746558282 4.27885405027653 N -9.79923065534267 3.96343737880169 3.87763209190912 C -10.63488086563084 3.42739995586357 4.80640526815608 C -11.95056390842468 3.09351468038923 4.43872372862797 C -12.81165783124097 2.57588100692446 5.37085271881961 C -12.39226535566297 2.36957839793820 6.69334177093512 C -11.11282224994438 2.67173845798431 7.07765981605842 C -10.19877979465402 3.20367756186709 6.14462542460526 H -2.13881545627585 2.36922155617524 2.08602852269798 H -3.77978169912045 2.98863427098947 2.36025175449062 H -2.79714560469328 0.27294447852215 3.34231161774393 H -3.69930408858172 0.54490618505802 1.84819803385570 H -4.93159883730157 -0.02476981889675 4.23952010905215 H -4.78428365730189 1.76954471333199 4.35601429118309 H -8.21933277296935 3.35619903883933 2.11311567005215 H -8.99363214597812 -0.37606127508965 -0.36220899764289 H -7.91391835115380 -2.60549336973380 -0.54763660324224 H -5.96351347261653 -3.15292611558533 0.85277091109967 H -5.05627652796248 -1.50721901905521 2.42825994367956 H -5.02191973825069 6.56981768084133 5.64965823977486 H -3.82395666419492 7.43799632261146 6.63349413328705 H -2.18890220577389 7.27191632131063 4.75689331826446 H -3.69207589132985 8.05989028273183 4.24219488342221 H -2.56144415068584 5.87814851838483 2.88770119544008 H -3.60844582250341 5.05705683862384 4.13929138239985 H -7.65833437946839 7.37002227852889 3.15460780090274 H -7.63272261696962 4.24525605734720 -0.13748019526502 H -5.86061344939821 3.20566002821838 -1.51190347723395 H -3.48574365150460 3.64619231579470 -1.00527202354994 H -2.86891479821147 5.06967713258493 0.89542276323214 H -6.26731464302574 1.24282864370282 7.33906339141808 H -6.59414550170823 2.23048597732443 5.90384741567011 H -6.33672300906962 3.21354811665260 8.77782930805326 H -6.35781195385921 4.29402108425561 7.37388574344897 H -8.54593985662748 2.27928562383017 8.10419139325594 H -8.60873483900706 4.00278326867111 8.47844736465378 H -7.96708772720612 4.75962026135327 3.55502279929950 H -12.24665949559027 3.27190437606844 3.41709524415075 H -13.82329676815154 2.32886012793541 5.08942343600104 H -13.08948835774561 1.97075380061628 7.41316122797557 H -10.80113389141808 2.52091785914925 8.09869225456915 N -5.64894667425890 4.15151503404479 4.35364417746791 H -6.39898853856418 4.22767117220454 5.03650800902460 H -6.01792170136544 3.41708245440547 3.73635486428808 H -5.66318990057180 4.99582434000902 3.79449371539980 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9662 N1-C8=1.4518 N1-C24=1.4406 Mo2-N1=1.9662 Mo2-N3=1.9708 Mo2-N6=2.1582 Mo2-N11=1.9634 Mo2-H79=1.8921 Mo2-N96=2.2149 N3-Mo2=1.9708 N3-C4=1.4504 N3-C50=1.4397 C4-N3=1.4504 C4-C5=1.5299 C4-H20=1.1016 C4-H21=1.1030 C5-C4=1.5299 C5-N6=1.4670 C5-H22=1.0935 C5-H23=1.0974 N6-Mo2=2.1582 N6-C5=1.4670 N6-C7=1.4647 N6-C9=1.4678 C7-N6=1.4647 C7-C8=1.5291 C7-H14=1.0939 C7-H15=1.0979 C8-N1=1.4518 C8-C7=1.5291 C8-H12=1.1016 C8-H13=1.1033 C9-N6=1.4678 C9-C10=1.5258 C9-H18=1.0924 C9-H19=1.0967 C10-C9=1.5258 C10-N11=1.4494 C10-H16=1.1002 C10-H17=1.1037 N11-Mo2=1.9634 N11-C10=1.4494 N11-C37=1.4407 H12-C8=1.1016 H13-C8=1.1033 H14-C7=1.0939 H15-C7=1.0979 H16-C10=1.1002 H17-C10=1.1037 H18-C9=1.0924 H19-C9=1.0967 H20-C4=1.1016 H21-C4=1.1030 H22-C5=1.0935 H23-C5=1.0974 C24-N1=1.4406 C24-C25=1.5405 C24-H63=1.1008 C24-H64=1.0974 C25-C24=1.5405 C25-C26=1.5351 C25-H65=1.0910 C25-H66=1.0912 C26-C25=1.5351 C26-C27=1.4983 C26-H67=1.0927 C26-H68=1.1060 C27-C26=1.4983 C27-N28=1.3263 C27-C36=1.4189 N28-C27=1.3263 N28-C29=1.3401 C29-N28=1.3401 C29-N30=1.2984 C29-H69=1.0724 N30-C29=1.2984 N30-C31=1.3600 C31-N30=1.3600 C31-C32=1.4052 C31-C36=1.4255 C32-C31=1.4052 C32-C33=1.3719 C32-H70=1.0781 C33-C32=1.3719 C33-C34=1.4016 C33-H71=1.0786 C34-C33=1.4016 C34-C35=1.3707 C34-H72=1.0787 C35-C34=1.3707 C35-C36=1.4101 C35-H73=1.0784 C36-C27=1.4189 C36-C31=1.4255 C36-C35=1.4101 C37-N11=1.4407 C37-C38=1.5431 C37-H74=1.0978 C37-H75=1.0990 C38-C37=1.5431 C38-C39=1.5220 C38-H76=1.0910 C38-H77=1.0904 C39-C38=1.5220 C39-C40=1.4563 C39-H78=1.0897 C39-H79=1.1914 C40-C39=1.4563 C40-N41=1.3636 C40-C49=1.4364 N41-C40=1.3636 N41-C42=1.3124 C42-N41=1.3124 C42-N43=1.3220 C42-H80=1.0871 N43-C42=1.3220 N43-C44=1.3692 C44-N43=1.3692 C44-C45=1.3989 C44-C49=1.4205 C45-C44=1.3989 C45-C46=1.3802 C45-H81=1.0793 C46-C45=1.3802 C46-C47=1.3901 C46-H82=1.0792 C47-C46=1.3901 C47-C48=1.3812 C47-H83=1.0787 C48-C47=1.3812 C48-C49=1.3975 C48-H84=1.0800 C49-C40=1.4364 C49-C44=1.4205 C49-C48=1.3975 C50-N3=1.4397 C50-C51=1.5429 C50-H85=1.1016 C50-H86=1.0937 C51-C50=1.5429 C51-C52=1.5285 C51-H87=1.0908 C51-H88=1.0962 C52-C51=1.5285 C52-C53=1.5032 C52-H89=1.0919 C52-H90=1.0942 C53-C52=1.5032 C53-N54=1.3233 C53-C62=1.4200 N54-C53=1.3233 N54-C55=1.3405 C55-N54=1.3405 C55-N56=1.2987 C55-H91=1.0726 N56-C55=1.2987 N56-C57=1.3595 C57-N56=1.3595 C57-C58=1.4063 C57-C62=1.4252 C58-C57=1.4063 C58-C59=1.3705 C58-H92=1.0785 C59-C58=1.3705 C59-C60=1.4027 C59-H93=1.0787 C60-C59=1.4027 C60-C61=1.3697 C60-H94=1.0786 C61-C60=1.3697 C61-C62=1.4103 C61-H95=1.0781 C62-C53=1.4200 C62-C57=1.4252 C62-C61=1.4103 H63-C24=1.1008 H64-C24=1.0974 H65-C25=1.0910 H66-C25=1.0912 H67-C26=1.0927 H68-C26=1.1060 H69-C29=1.0724 H70-C32=1.0781 H71-C33=1.0786 H72-C34=1.0787 H73-C35=1.0784 H74-C37=1.0978 H75-C37=1.0990 H76-C38=1.0910 H77-C38=1.0904 H78-C39=1.0897 H79-Mo2=1.8921 H79-C39=1.1914 H80-C42=1.0871 H81-C45=1.0793 H82-C46=1.0792 H83-C47=1.0787 H84-C48=1.0800 H85-C50=1.1016 H86-C50=1.0937 H87-C51=1.0908 H88-C51=1.0962 H89-C52=1.0919 H90-C52=1.0942 H91-C55=1.0726 H92-C58=1.0785 H93-C59=1.0787 H94-C60=1.0786 H95-C61=1.0781 N96-Mo2=2.2149 N96-H97=1.0172 N96-H98=1.0279 N96-H99=1.0128 H97-N96=1.0172 H98-N96=1.0279 H99-N96=1.0128 C H Rav=1.0926 sigma=0.0176 Rmin=1.0724 Rmax=1.1914 45 C C Rav=1.4445 sigma=0.0618 Rmin=1.3697 Rmax=1.5431 33 N H Rav=1.0193 sigma=0.0064 Rmin=1.0128 Rmax=1.0279 3 N C Rav=1.3850 sigma=0.0615 Rmin=1.2984 Rmax=1.4678 21 Mo H Rav=1.8921 sigma=0.0000 Rmin=1.8921 Rmax=1.8921 1 Mo N Rav=2.0547 sigma=0.1092 Rmin=1.9634 Rmax=2.2149 5 selected bond angles (degree) -------------------- C8-N1-Mo2=118.89 C24-N1-Mo2=127.28 C24-N1-C8=112.07 N3-Mo2-N1=115.92 N6-Mo2-N1= 79.92 N6-Mo2-N3= 81.57 N11-Mo2-N1=125.11 N11-Mo2-N3=110.71 N11-Mo2-N6= 79.86 H79-Mo2-N1= 76.96 H79-Mo2-N3=157.65 H79-Mo2-N6=119.82 H79-Mo2-N11= 70.29 N96-Mo2-N1=104.75 N96-Mo2-N3= 92.68 N96-Mo2-N6=173.83 N96-Mo2-N11=100.26 N96-Mo2-H79= 65.65 C4-N3-Mo2=116.50 C50-N3-Mo2=129.21 C50-N3-C4=112.73 C5-C4-N3=109.38 H20-C4-N3=110.40 H20-C4-C5=108.73 H21-C4-N3=110.81 H21-C4-C5=110.62 H21-C4-H20=106.86 N6-C5-C4=109.59 H22-C5-C4=108.07 H22-C5-N6=107.81 H23-C5-C4=110.92 H23-C5-N6=111.27 H23-C5-H22=109.08 C5-N6-Mo2=106.03 C7-N6-Mo2=107.68 C7-N6-C5=111.95 C9-N6-Mo2=109.22 C9-N6-C5=110.76 C9-N6-C7=111.00 C8-C7-N6=109.61 H14-C7-N6=107.45 H14-C7-C8=108.44 H15-C7-N6=111.42 H15-C7-C8=110.83 H15-C7-H14=108.98 C7-C8-N1=109.15 H12-C8-N1=110.60 H12-C8-C7=109.26 H13-C8-N1=110.80 H13-C8-C7=110.27 H13-C8-H12=106.74 C10-C9-N6=109.16 H18-C9-N6=108.01 H18-C9-C10=107.89 H19-C9-N6=111.24 H19-C9-C10=111.40 H19-C9-H18=109.02 N11-C10-C9=108.08 H16-C10-C9=109.40 H16-C10-N11=110.90 H17-C10-C9=110.67 H17-C10-N11=110.78 H17-C10-H16=107.03 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=280.49 N3-Mo2-N1-C24= 84.15 N6-Mo2-N1-C8=355.91 N6-Mo2-N1-C24=159.56 N11-Mo2-N1-C8= 65.81 N11-Mo2-N1-C24=229.46 H79-Mo2-N1-C8=119.93 H79-Mo2-N1-C24=283.59 N96-Mo2-N1-C8=180.02 N96-Mo2-N1-C24=343.68 C4-N3-Mo2-N1= 74.52 C4-N3-Mo2-N6= 0.11 C4-N3-Mo2-N11=284.37 C4-N3-Mo2-H79=196.02 C4-N3-Mo2-N96=182.35 C50-N3-Mo2-N1=239.10 C50-N3-Mo2-N6=164.69 C50-N3-Mo2-N11= 88.95 C50-N3-Mo2-H79= 0.60 C50-N3-Mo2-N96=346.93 C5-C4-N3-Mo2=336.98 C5-C4-N3-C50=169.88 H20-C4-N3-Mo2=217.38 H20-C4-N3-C50= 50.28 H21-C4-N3-Mo2= 99.19 H21-C4-N3-C50=292.10 N6-C5-C4-N3= 43.30 N6-C5-C4-H20=163.93 N6-C5-C4-H21=280.98 H22-C5-C4-N3=286.07 H22-C5-C4-H20= 46.69 H22-C5-C4-H21=163.74 H23-C5-C4-N3=166.55 H23-C5-C4-H20=287.17 H23-C5-C4-H21= 44.22 C5-N6-Mo2-N1=265.04 C5-N6-Mo2-N3= 23.40 C5-N6-Mo2-N11=136.34 C5-N6-Mo2-H79=196.50 C5-N6-Mo2-N96= 44.74 C7-N6-Mo2-N1= 25.03 C7-N6-Mo2-N3=143.39 C7-N6-Mo2-N11=256.33 C7-N6-Mo2-H79=316.49 C7-N6-Mo2-N96=164.73 C9-N6-Mo2-N1=145.65 C9-N6-Mo2-N3=264.02 C9-N6-Mo2-N11= 16.95 C9-N6-Mo2-H79= 77.12 C9-N6-Mo2-N96=285.35 Mo2-N6-C5-C4=318.49 Mo2-N6-C5-H22= 75.88 Mo2-N6-C5-H23=195.45 C7-N6-C5-C4=201.32 C7-N6-C5-H22=318.72 C7-N6-C5-H23= 78.28 C9-N6-C5-C4= 76.86 C9-N6-C5-H22=194.26 C9-N6-C5-H23=313.82 C8-C7-N6-Mo2=319.52 C8-C7-N6-C5= 75.70 C8-C7-N6-C9=200.02 H14-C7-N6-Mo2= 77.17 H14-C7-N6-C5=193.34 H14-C7-N6-C9=317.67 H15-C7-N6-Mo2=196.47 H15-C7-N6-C5=312.65 H15-C7-N6-C9= 76.97 C7-C8-N1-Mo2=343.03 C7-C8-N1-C24=177.01 H12-C8-N1-Mo2=222.80 H12-C8-N1-C24= 56.78 H13-C8-N1-Mo2=104.64 H13-C8-N1-C24=298.62 N1-C8-C7-N6= 38.03 N1-C8-C7-H14=281.00 N1-C8-C7-H15=161.42 H12-C8-C7-N6=159.09 H12-C8-C7-H14= 42.06 H12-C8-C7-H15=282.48 H13-C8-C7-N6=276.10 H13-C8-C7-H14=159.07 H13-C8-C7-H15= 39.50 C10-C9-N6-Mo2=323.63 C10-C9-N6-C5=207.21 C10-C9-N6-C7= 82.20 H18-C9-N6-Mo2= 80.69 H18-C9-N6-C5=324.27 H18-C9-N6-C7=199.26 H19-C9-N6-Mo2=200.30 H19-C9-N6-C5= 83.88 H19-C9-N6-C7=318.88 N11-C10-C9-N6= 42.01 N11-C10-C9-H18=284.87 N11-C10-C9-H19=165.24 H16-C10-C9-N6=162.85 H16-C10-C9-H18= 45.72 H16-C10-C9-H19=286.09 H17-C10-C9-N6=280.54 H17-C10-C9-H18=163.41 H17-C10-C9-H19= 43.78 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 151 : : # electrons 265 : : 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 -144.5263899 -0.144526E+03 0.101E-04 0.12 0.0 T 2 -144.5263898 0.609894E-07 0.989E-04 0.12 10.2 T 3 -144.5263899 -0.599183E-07 0.188E-04 0.12 53.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7342478 -19.9799 ... ... ... ... 127 2.0000 -0.4169007 -11.3444 128 2.0000 -0.4099257 -11.1546 129 2.0000 -0.4087484 -11.1226 130 2.0000 -0.4042332 -10.9997 131 2.0000 -0.3868179 -10.5259 132 1.9619 -0.3444861 -9.3739 133 0.9194 -0.3383214 -9.2062 (HOMO) 134 0.0614 -0.3338122 -9.0835 (LUMO) 135 0.0573 -0.3337425 -9.0816 136 -0.3209725 -8.7341 137 -0.2958872 -8.0515 138 -0.2939707 -7.9994 ... ... ... 257 2.3670375 64.4104 ------------------------------------------------------------- HL-Gap 0.0045091 Eh 0.1227 eV Fermi-level -0.3389105 Eh -9.2222 eV SCC (total) 0 d, 0 h, 0 min, 0.106 sec SCC setup ... 0 min, 0.002 sec ( 2.328%) Dispersion ... 0 min, 0.003 sec ( 2.401%) classical contributions ... 0 min, 0.000 sec ( 0.193%) integral evaluation ... 0 min, 0.012 sec ( 11.331%) iterations ... 0 min, 0.038 sec ( 35.791%) molecular gradient ... 0 min, 0.049 sec ( 46.634%) printout ... 0 min, 0.001 sec ( 1.274%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.436095653128 Eh :: :: total w/o Gsasa/hb -142.394787443276 Eh :: :: gradient norm 0.000172995631 Eh/a0 :: :: HOMO-LUMO gap 0.122700164300 eV :: ::.................................................:: :: SCC energy -144.526389899750 Eh :: :: -> isotropic ES 0.211797613872 Eh :: :: -> anisotropic ES 0.005695353237 Eh :: :: -> anisotropic XC 0.098670203440 Eh :: :: -> dispersion -0.155938929399 Eh :: :: -> Gsolv -0.149157610242 Eh :: :: -> Gelec -0.107849400390 Eh :: :: -> Gsasa -0.045832089723 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.080492263438 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00017 estimated CPU time 66.40 min estimated wall time 5.54 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.71 14.75 23.29 24.94 38.79 44.45 eigval : 50.09 54.43 60.95 63.44 71.31 76.72 eigval : 90.70 94.31 102.95 108.10 116.82 119.87 eigval : 135.14 140.34 151.68 160.94 166.26 171.11 eigval : 179.10 188.38 195.61 204.64 209.29 212.88 eigval : 225.19 229.54 230.27 236.64 245.66 250.25 eigval : 253.76 273.27 281.14 289.61 290.50 302.61 eigval : 306.96 338.62 342.67 347.18 364.44 369.74 eigval : 377.43 380.00 390.16 396.93 404.38 406.09 eigval : 418.67 430.30 433.68 436.33 441.07 446.94 eigval : 456.70 465.07 470.69 482.09 485.10 490.44 eigval : 494.86 507.13 508.50 512.62 518.07 523.70 eigval : 527.33 532.18 541.86 548.60 574.67 579.46 eigval : 583.50 598.08 599.06 607.98 616.97 631.62 eigval : 639.15 643.87 714.90 718.22 730.31 731.03 eigval : 742.00 749.40 753.57 761.05 766.57 766.66 eigval : 788.57 798.56 800.67 808.26 811.49 843.27 eigval : 849.30 855.86 860.16 863.46 868.42 869.42 eigval : 874.26 876.41 885.04 886.12 887.41 889.97 eigval : 901.59 904.64 908.33 908.62 911.44 913.73 eigval : 917.30 922.11 922.89 928.29 950.46 956.13 eigval : 963.88 969.97 993.74 1008.44 1020.99 1021.66 eigval : 1022.77 1028.24 1044.46 1050.68 1058.75 1062.58 eigval : 1067.63 1069.65 1073.10 1079.04 1080.23 1081.99 eigval : 1086.43 1093.44 1099.87 1103.53 1114.69 1120.73 eigval : 1132.95 1135.72 1139.29 1141.03 1143.93 1145.44 eigval : 1159.29 1164.07 1171.55 1173.66 1174.84 1181.79 eigval : 1187.58 1188.90 1190.87 1193.10 1194.15 1195.54 eigval : 1206.74 1213.51 1216.53 1218.01 1230.59 1232.23 eigval : 1232.50 1233.94 1238.64 1242.75 1245.95 1247.96 eigval : 1257.12 1258.55 1276.06 1277.33 1283.90 1291.07 eigval : 1298.47 1303.97 1309.41 1311.17 1313.77 1315.10 eigval : 1319.16 1320.65 1325.65 1327.11 1327.83 1330.06 eigval : 1331.25 1335.67 1338.04 1339.96 1340.73 1347.18 eigval : 1349.68 1349.80 1353.02 1354.23 1364.50 1372.58 eigval : 1377.18 1383.70 1403.99 1409.43 1421.93 1424.06 eigval : 1428.90 1431.41 1437.34 1439.42 1445.39 1449.63 eigval : 1450.90 1453.42 1459.24 1464.04 1468.16 1470.43 eigval : 1471.53 1475.86 1489.72 1490.90 1494.20 1495.54 eigval : 1509.14 1516.01 1524.73 1532.36 1541.08 1544.26 eigval : 1571.70 1587.07 1591.92 1862.53 2785.66 2802.81 eigval : 2804.46 2806.42 2848.16 2855.33 2856.06 2858.33 eigval : 2872.27 2878.98 2896.74 2904.38 2906.90 2910.19 eigval : 2917.92 2924.19 2943.67 2944.89 2956.50 2959.31 eigval : 2959.51 2973.75 2975.87 2978.76 2981.36 2982.08 eigval : 2989.17 2990.01 2992.56 2997.44 3074.78 3085.57 eigval : 3093.94 3096.13 3097.57 3101.45 3101.58 3102.91 eigval : 3108.69 3108.77 3113.24 3114.69 3133.29 3169.39 eigval : 3181.54 3343.55 3455.67 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7342482 -19.9799 ... ... ... ... 121 2.0000 -0.4477255 -12.1832 122 2.0000 -0.4446114 -12.0985 123 2.0000 -0.4434466 -12.0668 124 2.0000 -0.4400847 -11.9753 125 2.0000 -0.4302783 -11.7085 126 2.0000 -0.4171920 -11.3524 127 2.0000 -0.4169003 -11.3444 128 2.0000 -0.4099261 -11.1547 129 2.0000 -0.4087478 -11.1226 130 2.0000 -0.4042335 -10.9998 131 2.0000 -0.3868182 -10.5259 132 1.9619 -0.3444864 -9.3740 133 0.9194 -0.3383219 -9.2062 (HOMO) 134 0.0614 -0.3338120 -9.0835 (LUMO) 135 0.0573 -0.3337428 -9.0816 136 -0.3209722 -8.7341 137 -0.2958873 -8.0515 138 -0.2939707 -7.9994 139 -0.2851618 -7.7596 140 -0.2560295 -6.9669 141 -0.2555132 -6.9529 142 -0.2542159 -6.9176 143 -0.2373170 -6.4577 144 -0.2226844 -6.0596 ... ... ... 257 2.3670371 64.4104 ------------------------------------------------------------- HL-Gap 0.0045099 Eh 0.1227 eV Fermi-level -0.3389109 Eh -9.2222 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.317 28.149 7.880 2 42 Mo 5.911 0.295 377.371 39.955 3 7 N 2.673 -0.308 27.936 7.850 4 6 C 3.877 0.012 20.333 6.411 5 6 C 3.885 -0.022 20.914 6.502 6 7 N 3.555 -0.080 22.782 7.089 7 6 C 3.864 -0.021 20.912 6.503 8 6 C 3.853 0.014 20.309 6.410 9 6 C 3.848 -0.023 20.947 6.510 10 6 C 3.859 0.013 20.324 6.411 11 7 N 2.676 -0.301 27.759 7.825 12 1 H 0.923 0.044 2.393 2.419 13 1 H 0.923 0.039 2.457 2.451 14 1 H 0.924 0.077 2.012 2.218 15 1 H 0.924 0.078 2.002 2.213 16 1 H 0.923 0.049 2.339 2.392 17 1 H 0.923 0.036 2.507 2.476 18 1 H 0.924 0.081 1.971 2.195 19 1 H 0.924 0.077 2.009 2.216 20 1 H 0.923 0.042 2.421 2.433 21 1 H 0.923 0.038 2.476 2.461 22 1 H 0.924 0.076 2.016 2.221 23 1 H 0.924 0.077 2.012 2.218 24 6 C 3.796 0.013 20.361 6.425 25 6 C 3.801 -0.072 21.884 6.660 26 6 C 3.808 -0.127 22.919 6.815 27 6 C 2.946 0.111 25.557 8.291 28 7 N 1.854 -0.364 30.327 8.162 29 6 C 2.880 0.141 24.920 8.184 30 7 N 1.837 -0.331 29.438 8.040 31 6 C 2.984 0.101 25.748 8.324 32 6 C 2.917 -0.051 29.271 8.872 33 6 C 2.916 -0.023 28.581 8.767 34 6 C 2.915 -0.029 28.729 8.789 35 6 C 2.914 -0.048 29.195 8.860 36 6 C 2.976 -0.034 28.848 8.810 37 6 C 3.814 0.008 20.433 6.434 38 6 C 3.803 -0.075 21.927 6.667 39 6 C 3.826 -0.116 22.687 6.778 40 6 C 2.955 0.096 25.870 8.342 41 7 N 1.834 -0.392 31.112 8.266 42 6 C 2.887 0.175 24.235 8.071 43 7 N 1.835 -0.430 32.237 8.414 44 6 C 2.984 0.120 25.351 8.259 45 6 C 2.919 -0.079 29.987 8.980 46 6 C 2.917 -0.048 29.199 8.861 47 6 C 2.916 -0.052 29.280 8.873 48 6 C 2.916 -0.074 29.851 8.959 49 6 C 2.975 -0.038 28.950 8.826 50 6 C 3.783 0.002 20.567 6.460 51 6 C 3.800 -0.071 21.863 6.657 52 6 C 3.808 -0.088 22.173 6.703 53 6 C 2.948 0.110 25.577 8.295 54 7 N 1.838 -0.363 30.299 8.157 55 6 C 2.886 0.137 24.999 8.197 56 7 N 1.836 -0.362 30.276 8.154 57 6 C 2.986 0.105 25.679 8.312 58 6 C 2.917 -0.053 29.327 8.880 59 6 C 2.917 -0.023 28.581 8.767 60 6 C 2.916 -0.028 28.712 8.787 61 6 C 2.914 -0.047 29.159 8.855 62 6 C 2.977 -0.037 28.915 8.821 63 1 H 0.923 0.032 2.564 2.504 64 1 H 0.924 0.021 2.722 2.580 65 1 H 0.924 0.060 2.196 2.318 66 1 H 0.924 0.043 2.415 2.430 67 1 H 0.924 0.051 2.308 2.376 68 1 H 0.965 0.163 1.307 1.787 69 1 H 0.926 0.115 1.655 2.011 70 1 H 0.926 0.064 2.153 2.295 71 1 H 0.926 0.080 1.981 2.201 72 1 H 0.926 0.077 2.010 2.217 73 1 H 0.926 0.054 2.273 2.358 74 1 H 0.924 0.038 2.481 2.463 75 1 H 0.923 0.035 2.522 2.484 76 1 H 0.924 0.050 2.315 2.379 77 1 H 0.924 0.053 2.281 2.362 78 1 H 0.925 0.034 2.528 2.486 79 1 H 1.703 0.193 1.126 1.657 80 1 H 0.925 -0.016 3.348 2.862 81 1 H 0.926 0.023 2.689 2.564 82 1 H 0.926 0.045 2.380 2.413 83 1 H 0.926 0.052 2.299 2.371 84 1 H 0.926 0.028 2.622 2.532 85 1 H 0.923 0.020 2.734 2.586 86 1 H 0.924 0.047 2.359 2.402 87 1 H 0.924 0.057 2.229 2.335 88 1 H 0.924 0.043 2.404 2.425 89 1 H 0.924 0.068 2.105 2.269 90 1 H 0.924 0.076 2.025 2.225 91 1 H 0.926 0.161 1.320 1.797 92 1 H 0.926 0.055 2.264 2.353 93 1 H 0.926 0.078 1.995 2.209 94 1 H 0.926 0.080 1.979 2.200 95 1 H 0.926 0.061 2.189 2.314 96 7 N 3.386 -0.624 37.413 9.085 97 1 H 0.862 0.315 0.670 1.282 98 1 H 0.874 0.323 0.648 1.261 99 1 H 0.860 0.309 0.687 1.298 Mol. C6AA /au·bohr⁶ : 117836.158092 Mol. C8AA /au·bohr⁸ : 3153938.600936 Mol. α(0) /au : 542.721848 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 3.206 -- 24 C 1.015 8 C 1.001 2 Mo 0.949 2 42 Mo 5.690 -- 11 N 0.989 3 N 0.971 1 N 0.949 96 N 0.571 6 N 0.452 40 C 0.238 79 H 0.237 3 7 N 3.217 -- 50 C 1.018 4 C 1.003 2 Mo 0.971 4 6 C 3.985 -- 3 N 1.003 5 C 0.990 20 H 0.958 21 H 0.946 5 6 C 3.969 -- 4 C 0.990 6 N 0.967 23 H 0.963 22 H 0.948 6 7 N 3.501 -- 7 C 0.971 9 C 0.968 5 C 0.967 2 Mo 0.452 7 6 C 3.968 -- 8 C 0.989 6 N 0.971 15 H 0.962 14 H 0.950 8 6 C 3.985 -- 1 N 1.001 7 C 0.989 12 H 0.957 13 H 0.946 9 6 C 3.966 -- 10 C 0.991 6 N 0.968 19 H 0.963 18 H 0.951 10 6 C 3.987 -- 11 N 1.002 9 C 0.991 16 H 0.958 17 H 0.946 11 7 N 3.238 -- 37 C 1.016 10 C 1.002 2 Mo 0.989 12 1 H 0.996 -- 8 C 0.957 13 1 H 0.994 -- 8 C 0.946 14 1 H 0.994 -- 7 C 0.950 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.958 17 1 H 0.997 -- 10 C 0.946 18 1 H 0.993 -- 9 C 0.951 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.997 -- 4 C 0.958 21 1 H 0.996 -- 4 C 0.946 22 1 H 0.994 -- 5 C 0.948 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.984 -- 1 N 1.015 25 C 0.979 63 H 0.960 64 H 0.941 25 6 C 3.986 -- 26 C 0.981 24 C 0.979 66 H 0.974 65 H 0.968 26 6 C 3.974 -- 27 C 1.019 25 C 0.981 67 H 0.959 68 H 0.868 27 6 C 3.909 -- 28 N 1.427 36 C 1.256 26 C 1.019 28 7 N 3.085 -- 27 C 1.427 29 C 1.305 29 6 C 3.937 -- 30 N 1.536 28 N 1.305 69 H 0.935 30 7 N 3.000 -- 29 C 1.536 31 C 1.246 31 6 C 3.964 -- 32 C 1.293 30 N 1.246 36 C 1.234 32 6 C 3.966 -- 33 C 1.526 31 C 1.293 70 H 0.966 35 C 0.109 33 6 C 3.961 -- 32 C 1.526 34 C 1.335 71 H 0.965 34 6 C 3.978 -- 35 C 1.538 33 C 1.335 72 H 0.966 35 6 C 3.958 -- 34 C 1.538 36 C 1.281 73 H 0.965 32 C 0.109 36 6 C 3.986 -- 35 C 1.281 27 C 1.256 31 C 1.234 37 6 C 3.983 -- 11 N 1.016 38 C 0.974 75 H 0.962 74 H 0.944 38 6 C 3.990 -- 39 C 1.002 37 C 0.974 76 H 0.972 77 H 0.970 39 6 C 3.985 -- 40 C 1.113 38 C 1.002 78 H 0.955 79 H 0.674 40 6 C 3.960 -- 41 N 1.251 49 C 1.168 39 C 1.113 2 Mo 0.238 41 7 N 3.017 -- 42 C 1.446 40 C 1.251 42 6 C 3.972 -- 41 N 1.446 43 N 1.411 80 H 0.954 43 7 N 2.883 -- 42 C 1.411 44 C 1.205 44 6 C 3.975 -- 45 C 1.325 49 C 1.249 43 N 1.205 45 6 C 3.941 -- 46 C 1.464 44 C 1.325 81 H 0.969 46 6 C 3.949 -- 45 C 1.464 47 C 1.394 82 H 0.970 47 6 C 3.968 -- 48 C 1.460 46 C 1.394 83 H 0.969 48 6 C 3.983 -- 47 C 1.460 49 C 1.336 84 H 0.964 49 6 C 3.986 -- 48 C 1.336 44 C 1.249 40 C 1.168 50 6 C 3.987 -- 3 N 1.018 51 C 0.978 85 H 0.963 86 H 0.945 51 6 C 3.988 -- 52 C 1.005 50 C 0.978 87 H 0.974 88 H 0.953 52 6 C 3.994 -- 53 C 1.016 51 C 1.005 89 H 0.958 90 H 0.945 53 6 C 3.924 -- 54 N 1.446 62 C 1.253 52 C 1.016 54 7 N 3.056 -- 53 C 1.446 55 C 1.303 55 6 C 3.916 -- 56 N 1.531 54 N 1.303 91 H 0.907 56 7 N 3.007 -- 55 C 1.531 57 C 1.249 57 6 C 3.969 -- 58 C 1.287 56 N 1.249 62 C 1.238 58 6 C 3.974 -- 59 C 1.536 57 C 1.287 92 H 0.967 61 C 0.112 59 6 C 3.969 -- 58 C 1.536 60 C 1.330 93 H 0.966 60 6 C 3.981 -- 61 C 1.545 59 C 1.330 94 H 0.965 61 6 C 3.967 -- 60 C 1.545 62 C 1.280 95 H 0.964 58 C 0.112 62 6 C 3.988 -- 61 C 1.280 53 C 1.253 57 C 1.238 63 1 H 0.994 -- 24 C 0.960 64 1 H 0.999 -- 24 C 0.941 65 1 H 0.995 -- 25 C 0.968 66 1 H 0.997 -- 25 C 0.974 67 1 H 0.995 -- 26 C 0.959 68 1 H 0.972 -- 26 C 0.868 69 1 H 0.986 -- 29 C 0.935 70 1 H 0.995 -- 32 C 0.966 71 1 H 0.993 -- 33 C 0.965 72 1 H 0.993 -- 34 C 0.966 73 1 H 0.997 -- 35 C 0.965 74 1 H 0.998 -- 37 C 0.944 75 1 H 0.997 -- 37 C 0.962 76 1 H 0.997 -- 38 C 0.972 77 1 H 0.995 -- 38 C 0.970 78 1 H 0.998 -- 39 C 0.955 79 1 H 0.961 -- 39 C 0.674 2 Mo 0.237 80 1 H 0.998 -- 42 C 0.954 81 1 H 0.999 -- 45 C 0.969 82 1 H 0.997 -- 46 C 0.970 83 1 H 0.997 -- 47 C 0.969 84 1 H 0.999 -- 48 C 0.964 85 1 H 0.998 -- 50 C 0.963 86 1 H 0.996 -- 50 C 0.945 87 1 H 0.996 -- 51 C 0.974 88 1 H 0.998 -- 51 C 0.953 89 1 H 0.993 -- 52 C 0.958 90 1 H 0.991 -- 52 C 0.945 91 1 H 0.973 -- 55 C 0.907 92 1 H 0.996 -- 58 C 0.967 93 1 H 0.993 -- 59 C 0.966 94 1 H 0.993 -- 60 C 0.965 95 1 H 0.996 -- 61 C 0.964 96 7 N 3.243 -- 99 H 0.839 97 H 0.820 98 H 0.785 2 Mo 0.571 97 1 H 0.898 -- 96 N 0.820 98 1 H 0.892 -- 96 N 0.785 99 1 H 0.903 -- 96 N 0.839 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.668 -3.942 4.570 full: 3.770 -4.162 4.608 18.464 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -60.216 109.801 -69.434 -29.397 17.771 129.650 q+dip: -60.451 113.883 -73.975 -32.596 15.582 134.426 full: -62.956 113.171 -71.063 -36.033 13.120 134.019 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 766.8333799 center of mass at/Å : -5.7451999 3.2431730 4.1651908 moments of inertia/u·Å² : 0.7175787E+04 0.9484355E+04 0.1102321E+05 rotational constants/cm⁻¹ : 0.2349238E-02 0.1777415E-02 0.1529285E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9661511 2 42 Mo 3 7 N 1.9707696 3 7 N 4 6 C 1.4504300 4 6 C 5 6 C 1.5298874 2 42 Mo 6 7 N 2.1581604 (max) 5 6 C 6 7 N 1.4669701 6 7 N 7 6 C 1.4646633 1 7 N 8 6 C 1.4517955 7 6 C 8 6 C 1.5290720 6 7 N 9 6 C 1.4678002 9 6 C 10 6 C 1.5257801 2 42 Mo 11 7 N 1.9633576 10 6 C 11 7 N 1.4493743 8 6 C 12 1 H 1.1015745 8 6 C 13 1 H 1.1032603 7 6 C 14 1 H 1.0938526 7 6 C 15 1 H 1.0978611 10 6 C 16 1 H 1.1001597 10 6 C 17 1 H 1.1036532 9 6 C 18 1 H 1.0924485 9 6 C 19 1 H 1.0967290 4 6 C 20 1 H 1.1015894 4 6 C 21 1 H 1.1029728 5 6 C 22 1 H 1.0934638 5 6 C 23 1 H 1.0974082 1 7 N 24 6 C 1.4406162 24 6 C 25 6 C 1.5404548 25 6 C 26 6 C 1.5351477 27 6 C 28 7 N 1.3262646 28 7 N 29 6 C 1.3401200 29 6 C 30 7 N 1.2984475 30 7 N 31 6 C 1.3599673 31 6 C 32 6 C 1.4052242 32 6 C 33 6 C 1.3719293 33 6 C 34 6 C 1.4015564 34 6 C 35 6 C 1.3706666 27 6 C 36 6 C 1.4188622 31 6 C 36 6 C 1.4254555 35 6 C 36 6 C 1.4101223 11 7 N 37 6 C 1.4406862 37 6 C 38 6 C 1.5431274 38 6 C 39 6 C 1.5220065 39 6 C 40 6 C 1.4563021 40 6 C 41 7 N 1.3635634 41 7 N 42 6 C 1.3123971 42 6 C 43 7 N 1.3220177 43 7 N 44 6 C 1.3691520 44 6 C 45 6 C 1.3989018 45 6 C 46 6 C 1.3801633 46 6 C 47 6 C 1.3901488 47 6 C 48 6 C 1.3812276 40 6 C 49 6 C 1.4364426 44 6 C 49 6 C 1.4204560 48 6 C 49 6 C 1.3974704 3 7 N 50 6 C 1.4396787 50 6 C 51 6 C 1.5428536 51 6 C 52 6 C 1.5285300 53 6 C 54 7 N 1.3233251 54 7 N 55 6 C 1.3405161 55 6 C 56 7 N 1.2987438 56 7 N 57 6 C 1.3595100 57 6 C 58 6 C 1.4063041 58 6 C 59 6 C 1.3705080 59 6 C 60 6 C 1.4026505 60 6 C 61 6 C 1.3696628 53 6 C 62 6 C 1.4199686 57 6 C 62 6 C 1.4251559 61 6 C 62 6 C 1.4103143 24 6 C 63 1 H 1.1008254 24 6 C 64 1 H 1.0974407 25 6 C 65 1 H 1.0909889 25 6 C 66 1 H 1.0911956 26 6 C 67 1 H 1.0926797 26 6 C 68 1 H 1.1060443 29 6 C 69 1 H 1.0724416 32 6 C 70 1 H 1.0781319 33 6 C 71 1 H 1.0786086 34 6 C 72 1 H 1.0786981 35 6 C 73 1 H 1.0783520 37 6 C 74 1 H 1.0977928 37 6 C 75 1 H 1.0990451 38 6 C 76 1 H 1.0910109 38 6 C 77 1 H 1.0904178 39 6 C 78 1 H 1.0896592 39 6 C 79 1 H 1.1913820 42 6 C 80 1 H 1.0871481 45 6 C 81 1 H 1.0792886 46 6 C 82 1 H 1.0792263 47 6 C 83 1 H 1.0787430 48 6 C 84 1 H 1.0800413 50 6 C 85 1 H 1.1016472 50 6 C 86 1 H 1.0936748 51 6 C 87 1 H 1.0908179 51 6 C 88 1 H 1.0961940 52 6 C 89 1 H 1.0919263 52 6 C 90 1 H 1.0942422 55 6 C 91 1 H 1.0726045 58 6 C 92 1 H 1.0785270 59 6 C 93 1 H 1.0787193 60 6 C 94 1 H 1.0785737 61 6 C 95 1 H 1.0781484 96 7 N 97 1 H 1.0171852 96 7 N 98 1 H 1.0279008 96 7 N 99 1 H 1.0127737 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0926491 1.1913820 1.0724416 6 C 6 C 31 1.4408501 1.5431274 1.3696628 1 H 7 N 3 1.0192866 1.0279008 1.0127737 6 C 7 N 21 1.3850495 1.4678002 1.2984475 7 N 42 Mo 4 2.0146097 2.1581604 1.9633576 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.71 14.75 23.29 24.94 38.79 44.45 eigval : 50.09 54.43 60.95 63.44 71.31 76.72 eigval : 90.70 94.31 102.95 108.10 116.82 119.87 eigval : 135.14 140.34 151.68 160.94 166.26 171.11 eigval : 179.10 188.38 195.61 204.64 209.29 212.88 eigval : 225.19 229.54 230.27 236.64 245.66 250.25 eigval : 253.76 273.27 281.14 289.61 290.50 302.61 eigval : 306.96 338.62 342.67 347.18 364.44 369.74 eigval : 377.43 380.00 390.16 396.93 404.38 406.09 eigval : 418.67 430.30 433.68 436.33 441.07 446.94 eigval : 456.70 465.07 470.69 482.09 485.10 490.44 eigval : 494.86 507.13 508.50 512.62 518.07 523.70 eigval : 527.33 532.18 541.86 548.60 574.67 579.46 eigval : 583.50 598.08 599.06 607.98 616.97 631.62 eigval : 639.15 643.87 714.90 718.22 730.31 731.03 eigval : 742.00 749.40 753.57 761.05 766.57 766.66 eigval : 788.57 798.56 800.67 808.26 811.49 843.27 eigval : 849.30 855.86 860.16 863.46 868.42 869.42 eigval : 874.26 876.41 885.04 886.12 887.41 889.97 eigval : 901.59 904.64 908.33 908.62 911.44 913.73 eigval : 917.30 922.11 922.89 928.29 950.46 956.13 eigval : 963.88 969.97 993.74 1008.44 1020.99 1021.66 eigval : 1022.77 1028.24 1044.46 1050.68 1058.75 1062.58 eigval : 1067.63 1069.65 1073.10 1079.04 1080.23 1081.99 eigval : 1086.43 1093.44 1099.87 1103.53 1114.69 1120.73 eigval : 1132.95 1135.72 1139.29 1141.03 1143.93 1145.44 eigval : 1159.29 1164.07 1171.55 1173.66 1174.84 1181.79 eigval : 1187.58 1188.90 1190.87 1193.10 1194.15 1195.54 eigval : 1206.74 1213.51 1216.53 1218.01 1230.59 1232.23 eigval : 1232.50 1233.94 1238.64 1242.75 1245.95 1247.96 eigval : 1257.12 1258.55 1276.06 1277.33 1283.90 1291.07 eigval : 1298.47 1303.97 1309.41 1311.17 1313.77 1315.10 eigval : 1319.16 1320.65 1325.65 1327.11 1327.83 1330.06 eigval : 1331.25 1335.67 1338.04 1339.96 1340.73 1347.18 eigval : 1349.68 1349.80 1353.02 1354.23 1364.50 1372.58 eigval : 1377.18 1383.70 1403.99 1409.43 1421.93 1424.06 eigval : 1428.90 1431.41 1437.34 1439.42 1445.39 1449.63 eigval : 1450.90 1453.42 1459.24 1464.04 1468.16 1470.43 eigval : 1471.53 1475.86 1489.72 1490.90 1494.20 1495.54 eigval : 1509.14 1516.01 1524.73 1532.36 1541.08 1544.26 eigval : 1571.70 1587.07 1591.92 1862.53 2785.66 2802.81 eigval : 2804.46 2806.42 2848.16 2855.33 2856.06 2858.33 eigval : 2872.27 2878.98 2896.74 2904.38 2906.90 2910.19 eigval : 2917.92 2924.19 2943.67 2944.89 2956.50 2959.31 eigval : 2959.51 2973.75 2975.87 2978.76 2981.36 2982.08 eigval : 2989.17 2990.01 2992.56 2997.44 3074.78 3085.57 eigval : 3093.94 3096.13 3097.57 3101.45 3101.58 3102.91 eigval : 3108.69 3108.77 3113.24 3114.69 3133.29 3169.39 eigval : 3181.54 3343.55 3455.67 reduced masses (amu) 1: 15.41 2: 22.91 3: 13.08 4: 20.42 5: 17.17 6: 20.67 7: 11.72 8: 12.80 9: 11.79 10: 11.93 11: 13.22 12: 11.66 13: 15.46 14: 12.30 15: 13.14 16: 13.06 17: 12.66 18: 13.08 19: 16.14 20: 12.65 21: 11.77 22: 15.34 23: 21.29 24: 14.86 25: 17.60 26: 14.87 27: 16.45 28: 11.17 29: 12.31 30: 11.89 31: 11.13 32: 12.25 33: 12.98 34: 11.74 35: 14.81 36: 12.50 37: 11.62 38: 22.27 39: 10.53 40: 11.70 41: 10.67 42: 10.52 43: 12.37 44: 29.55 45: 15.41 46: 26.10 47: 27.35 48: 10.17 49: 9.61 50: 12.24 51: 11.02 52: 11.54 53: 10.33 54: 16.78 55: 9.86 56: 13.99 57: 11.59 58: 9.24 59: 10.28 60: 9.99 61: 11.45 62: 10.74 63: 11.24 64: 10.11 65: 10.43 66: 10.39 67: 13.18 68: 12.12 69: 10.98 70: 12.48 71: 11.60 72: 11.81 73: 11.62 74: 10.91 75: 11.58 76: 11.52 77: 11.14 78: 11.39 79: 11.50 80: 10.51 81: 10.90 82: 11.24 83: 10.12 84: 10.51 85: 10.31 86: 10.37 87: 10.28 88: 9.72 89: 10.43 90: 7.54 91: 10.79 92: 6.61 93: 10.91 94: 10.47 95: 9.14 96: 9.51 97: 10.19 98: 5.59 99: 10.39 100: 3.98 101: 4.29 102: 5.45 103: 6.33 104: 9.03 105: 7.68 106: 11.21 107: 10.95 108: 6.66 109: 6.19 110: 3.71 111: 5.81 112: 7.61 113: 5.19 114: 3.72 115: 5.33 116: 4.74 117: 6.61 118: 10.12 119: 6.82 120: 7.09 121: 4.10 122: 8.90 123: 4.97 124: 4.82 125: 5.57 126: 4.41 127: 5.08 128: 7.44 129: 4.67 130: 3.51 131: 7.68 132: 8.02 133: 8.14 134: 8.19 135: 9.28 136: 9.57 137: 8.22 138: 8.04 139: 7.70 140: 8.08 141: 9.29 142: 5.94 143: 6.27 144: 6.67 145: 6.24 146: 6.43 147: 9.35 148: 8.44 149: 8.50 150: 6.77 151: 8.48 152: 8.00 153: 8.02 154: 8.59 155: 7.68 156: 7.87 157: 7.61 158: 5.91 159: 5.86 160: 5.87 161: 5.79 162: 8.01 163: 4.86 164: 5.05 165: 2.42 166: 3.60 167: 3.06 168: 2.60 169: 6.46 170: 6.30 171: 8.81 172: 6.91 173: 4.70 174: 5.40 175: 7.35 176: 4.47 177: 4.81 178: 4.15 179: 4.82 180: 5.09 181: 4.93 182: 4.86 183: 4.25 184: 3.96 185: 4.73 186: 3.96 187: 4.25 188: 5.59 189: 4.27 190: 6.18 191: 7.89 192: 4.13 193: 4.51 194: 7.19 195: 7.07 196: 6.96 197: 8.57 198: 4.33 199: 8.41 200: 7.91 201: 4.92 202: 3.86 203: 4.01 204: 7.75 205: 3.98 206: 4.65 207: 8.90 208: 9.05 209: 6.98 210: 4.70 211: 4.60 212: 4.33 213: 8.01 214: 8.23 215: 7.52 216: 10.69 217: 10.31 218: 4.01 219: 4.48 220: 7.61 221: 3.32 222: 7.30 223: 9.53 224: 9.60 225: 6.58 226: 2.79 227: 2.35 228: 5.21 229: 2.53 230: 3.94 231: 2.87 232: 5.15 233: 4.80 234: 2.04 235: 3.01 236: 2.45 237: 2.62 238: 2.30 239: 1.89 240: 2.14 241: 10.32 242: 11.39 243: 11.22 244: 11.82 245: 11.71 246: 11.65 247: 11.48 248: 11.54 249: 11.54 250: 1.94 251: 1.75 252: 1.84 253: 1.89 254: 1.89 255: 1.73 256: 1.74 257: 1.49 258: 1.50 259: 1.57 260: 1.85 261: 1.55 262: 1.73 263: 1.67 264: 1.74 265: 1.74 266: 1.77 267: 1.71 268: 1.80 269: 1.72 270: 1.73 271: 1.75 272: 1.73 273: 1.77 274: 1.64 275: 1.99 276: 1.74 277: 1.81 278: 1.51 279: 1.71 280: 1.65 281: 1.79 282: 1.77 283: 1.84 284: 1.76 285: 1.76 286: 1.80 287: 1.81 288: 1.91 289: 1.87 290: 1.87 291: 1.92 292: 1.90 293: 1.92 294: 1.85 295: 1.81 296: 1.83 297: 1.65 IR intensities (km·mol⁻¹) 1: 0.68 2: 5.36 3: 4.60 4: 13.90 5: 8.37 6: 13.41 7: 12.75 8: 22.62 9: 33.08 10: 2.48 11: 25.03 12: 4.87 13: 21.60 14: 8.00 15: 21.77 16: 1.58 17: 19.50 18: 3.84 19: 17.90 20: 8.39 21: 3.83 22: 7.83 23: 12.10 24: 33.15 25: 30.34 26: 16.26 27: 7.71 28: 9.03 29: 5.66 30: 20.34 31: 5.85 32: 18.93 33: 9.67 34: 17.99 35: 47.60 36: 19.28 37: 85.11 38: 8.84 39: 31.21 40: 3.34 41:451.34 42: 58.25 43: 43.41 44:131.18 45: 20.89 46: 23.52 47: 7.18 48:104.65 49: 16.13 50:131.10 51: 59.18 52:108.33 53: 32.74 54: 90.29 55: 49.21 56:163.51 57: 73.59 58: 34.15 59: 19.92 60: 14.65 61: 9.90 62:101.90 63: 34.95 64: 42.86 65: 35.61 66: 32.83 67: 93.36 68: 50.50 69: 32.93 70: 46.97 71: 14.30 72: 16.56 73: 19.69 74: 64.71 75: 28.55 76: 6.44 77: 1.60 78: 33.51 79: 9.72 80: 16.86 81: 18.79 82: 47.73 83: 73.60 84: 7.46 85: 23.31 86: 11.31 87: 5.81 88: 14.05 89: 91.10 90:134.32 91:150.30 92: 18.83 93: 9.26 94: 4.34 95: 28.39 96: 75.25 97: 9.13 98: 95.56 99: 23.84 100:160.70 101: 57.55 102: 37.68 103:452.42 104: 39.61 105: 34.80 106: 11.15 107: 2.54 108: 94.55 109: 76.33 110: 18.61 111: 52.03 112: 23.20 113: 73.37 114: 7.29 115: 80.57 116: 85.63 117:109.31 118: 29.51 119: 80.67 120: 21.86 121: 17.89 122: 84.18 123: 20.69 124: 20.05 125: 21.70 126: 13.94 127:186.09 128:541.96 129: 19.22 130: 10.12 131:113.12 132: 12.54 133:258.37 134:175.35 135:183.78 136: 29.28 137: 67.07 138:106.76 139:173.01 140: 27.00 141: 25.68 142: 59.91 143: 65.07 144: 65.53 145: 34.14 146: 21.21 147:478.47 148: 57.72 149: 18.99 150:336.47 151: 7.06 152:122.06 153:285.99 154: 75.73 155:309.15 156:185.91 157: 82.82 158: 28.75 159: 95.85 160: 90.65 161:156.85 162: 16.76 163: 43.00 164: 62.99 165:217.57 166: 10.48 167: 19.84 168:207.12 169:300.49 170: 1.25 171:284.34 172: 38.54 173: 57.38 174: 26.99 175:130.32 176: 58.62 177:161.45 178: 50.82 179: 90.70 180: 4.51 181: 33.86 182: 28.75 183:376.49 184:189.79 185:218.81 186:104.98 187:306.87 188: 57.11 189: 33.72 190:250.49 191:280.10 192: 76.70 193: 73.74 194:486.79 195:287.20 196:145.05 197: 5.70 198: 9.95 199:411.34 200:328.61 201: 82.93 202:150.76 203: 55.57 204:379.56 205: 91.85 206: 59.91 207:243.45 208:337.23 209:384.68 210:395.78 211:207.09 212: 63.06 213: 78.77 214: 62.66 215:190.00 216: 63.84 217:189.54 218: 93.72 219:336.48 220:128.58 221: 69.86 222:127.89 223: 41.11 224: 72.01 225:303.23 226: 16.30 227: 88.04 228:487.84 229:259.49 230:174.54 231:368.97 232:401.06 233:155.96 234: 12.49 235:232.44 236: 17.68 237:829.50 238: 34.77 239: 5.37 240:380.76 241:352.80 242:238.29 243:271.14 244:418.29 245:262.10 246:475.30 247:365.70 248: 65.00 249: 74.06 250:263.58 251: 42.79 252: 32.22 253:312.53 254: 55.01 255:119.36 256:263.44 257:137.67 258:140.23 259: 61.03 260:112.81 261:294.23 262:137.89 263:****** 264: 83.92 265: 8.65 266: 72.71 267:129.95 268: 97.17 269: 6.72 270:133.70 271: 64.90 272:109.23 273:262.86 274:116.08 275: 41.28 276:336.51 277:681.66 278:154.30 279:****** 280: 55.02 281:109.24 282: 21.43 283: 53.52 284: 1.34 285: 12.65 286: 10.69 287: 13.45 288:164.12 289: 25.60 290: 47.97 291: 33.72 292: 69.79 293:906.04 294:117.32 295: 33.20 296:151.92 297:****** Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 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 291 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.71 -2.62526 ( 0.03%) -1.65165 ( 99.97%) -1.65197 2 14.75 -2.15834 ( 0.75%) -1.41819 ( 99.25%) -1.42375 3 23.29 -1.88775 ( 4.50%) -1.28281 ( 95.50%) -1.31003 4 24.94 -1.84732 ( 5.83%) -1.26258 ( 94.17%) -1.29666 5 38.79 -1.58621 ( 26.58%) -1.13177 ( 73.42%) -1.25257 6 44.45 -1.50572 ( 38.45%) -1.09140 ( 61.55%) -1.25069 7 50.09 -1.43521 ( 50.18%) -1.05599 ( 49.82%) -1.24630 8 54.43 -1.38624 ( 58.41%) -1.03138 ( 41.59%) -1.23866 9 60.95 -1.31969 ( 68.83%) -0.99789 ( 31.17%) -1.21937 10 63.44 -1.29612 ( 72.16%) -0.98602 ( 27.84%) -1.20978 11 71.31 -1.22742 ( 80.54%) -0.95136 ( 19.46%) -1.17369 12 76.72 -1.18460 ( 84.71%) -0.92972 ( 15.29%) -1.14564 13 90.70 -1.08670 ( 91.55%) -0.88011 ( 8.45%) -1.06924 14 94.31 -1.06400 ( 92.68%) -0.86857 ( 7.32%) -1.04969 15 102.95 -1.01304 ( 94.73%) -0.84260 ( 5.27%) -1.00405 16 108.10 -0.98470 ( 95.62%) -0.82813 ( 4.38%) -0.97785 17 116.82 -0.93984 ( 96.75%) -0.80514 ( 3.25%) -0.93547 18 119.87 -0.92501 ( 97.06%) -0.79752 ( 2.94%) -0.92127 19 135.14 -0.85614 ( 98.16%) -0.76199 ( 1.84%) -0.85441 20 140.34 -0.83460 ( 98.41%) -0.75082 ( 1.59%) -0.83327 21 151.68 -0.79043 ( 98.83%) -0.72780 ( 1.17%) -0.78970 22 160.94 -0.75692 ( 99.08%) -0.71024 ( 0.92%) -0.75649 23 166.26 -0.73861 ( 99.19%) -0.70060 ( 0.81%) -0.73830 24 171.11 -0.72249 ( 99.28%) -0.69208 ( 0.72%) -0.72227 25 179.10 -0.69701 ( 99.40%) -0.67857 ( 0.60%) -0.69690 26 188.38 -0.66896 ( 99.51%) -0.66360 ( 0.49%) -0.66894 27 195.61 -0.64818 ( 99.57%) -0.65244 ( 0.43%) -0.64819 28 204.64 -0.62342 ( 99.64%) -0.63907 ( 0.36%) -0.62348 29 209.29 -0.61116 ( 99.68%) -0.63242 ( 0.32%) -0.61123 30 212.88 -0.60192 ( 99.70%) -0.62738 ( 0.30%) -0.60200 31 225.19 -0.57154 ( 99.76%) -0.61072 ( 0.24%) -0.57163 32 229.54 -0.56128 ( 99.78%) -0.60506 ( 0.22%) -0.56138 33 230.27 -0.55957 ( 99.78%) -0.60411 ( 0.22%) -0.55967 34 236.64 -0.54502 ( 99.80%) -0.59604 ( 0.20%) -0.54512 35 245.66 -0.52519 ( 99.83%) -0.58495 ( 0.17%) -0.52529 36 250.25 -0.51545 ( 99.84%) -0.57947 ( 0.16%) -0.51556 37 253.76 -0.50814 ( 99.85%) -0.57534 ( 0.15%) -0.50824 38 273.27 -0.46971 ( 99.89%) -0.55340 ( 0.11%) -0.46980 39 281.14 -0.45519 ( 99.90%) -0.54499 ( 0.10%) -0.45528 40 289.61 -0.44014 ( 99.91%) -0.53620 ( 0.09%) -0.44023 41 290.50 -0.43859 ( 99.91%) -0.53529 ( 0.09%) -0.43868 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.246E+20 26854.484 172.694 165.051 ROT 0.662E+08 888.752 2.981 38.767 INT 0.163E+28 27743.236 175.675 203.818 TR 0.205E+29 1481.254 4.968 45.769 TOT 29224.4904 180.6427 249.5872 1044.2729 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.465722E-01 0.851949E+00 0.118587E+00 0.733362E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.702734069195 Eh :: ::.................................................:: :: total energy -142.436095648927 Eh :: :: zero point energy 0.805376325585 Eh :: :: G(RRHO) w/o ZPVE -0.072014745854 Eh :: :: G(RRHO) contrib. 0.733361579731 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.436095648927 Eh | | TOTAL ENTHALPY -141.584147133450 Eh | | TOTAL FREE ENERGY -141.702734069195 Eh | | GRADIENT NORM 0.000171272507 Eh/α | | HOMO-LUMO GAP 0.122720707813 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:21.805 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 43.336 sec * cpu-time: 0 d, 0 h, 8 min, 28.177 sec * ratio c/w: 11.727 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.344 sec * cpu-time: 0 d, 0 h, 0 min, 4.112 sec * ratio c/w: 11.954 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.242 sec * cpu-time: 0 d, 0 h, 3 min, 2.552 sec * ratio c/w: 11.977 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.473 sec * cpu-time: 0 d, 0 h, 5 min, 18.743 sec * ratio c/w: 11.602 speedup