----------------------------------------------------------- | ===================== | | 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 12:27:10.014 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node315 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 119 3 fragment masses (1/2) : 1049.95 29.02 CMA distance (Bohr) : 11.786 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 347 : : # atomic orbitals 346 : : # shells 196 : : # electrons 375 : : 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 -210.9948323 -0.210995E+03 0.638E+00 1.30 0.0 T 2 -210.1904271 0.804405E+00 0.793E+00 0.52 1.0 T 3 -212.4244597 -0.223403E+01 0.259E+00 0.43 1.0 T 4 -212.4677366 -0.432770E-01 0.206E+00 1.05 1.0 T 5 -212.5115126 -0.437759E-01 0.131E+00 0.90 1.0 T 6 -212.5406101 -0.290975E-01 0.631E-01 0.83 1.0 T 7 -212.5507676 -0.101575E-01 0.226E-01 0.92 1.0 T 8 -212.5538641 -0.309653E-02 0.168E-01 0.87 1.0 T 9 -212.5554641 -0.159995E-02 0.597E-02 0.87 1.0 T 10 -212.5555368 -0.726866E-04 0.439E-02 0.87 1.0 T 11 -212.5555452 -0.842117E-05 0.156E-02 0.87 1.0 T 12 -212.5555503 -0.508386E-05 0.112E-02 0.87 1.0 T 13 -212.5555523 -0.201989E-05 0.600E-03 0.87 1.5 T 14 -212.5555529 -0.584209E-06 0.405E-03 0.87 2.2 T 15 -212.5555532 -0.341309E-06 0.116E-03 0.87 7.8 T 16 -212.5555532 -0.186398E-07 0.601E-04 0.87 15.1 T 17 -212.5555532 -0.869721E-08 0.238E-04 0.87 38.0 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8527155 -23.2036 ... ... ... ... 182 2.0000 -0.4134249 -11.2499 183 2.0000 -0.4088751 -11.1261 184 2.0000 -0.4053896 -11.0312 185 2.0000 -0.3888018 -10.5798 186 2.0000 -0.3863065 -10.5119 187 2.0000 -0.3835993 -10.4383 188 1.0000 -0.3567639 -9.7080 (HOMO) 189 -0.3249162 -8.8414 (LUMO) 190 -0.3157484 -8.5920 191 -0.3077776 -8.3751 192 -0.3046699 -8.2905 193 -0.2932749 -7.9804 ... ... ... 346 1.1876153 32.3167 ------------------------------------------------------------- HL-Gap 0.0318477 Eh 0.8666 eV Fermi-level -0.3554965 Eh -9.6736 eV SCC (total) 0 d, 0 h, 0 min, 0.822 sec SCC setup ... 0 min, 0.005 sec ( 0.613%) Dispersion ... 0 min, 0.005 sec ( 0.572%) classical contributions ... 0 min, 0.000 sec ( 0.043%) integral evaluation ... 0 min, 0.018 sec ( 2.169%) iterations ... 0 min, 0.711 sec ( 86.440%) molecular gradient ... 0 min, 0.081 sec ( 9.895%) printout ... 0 min, 0.002 sec ( 0.261%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -209.926578879784 Eh :: :: total w/o Gsasa/hb -209.872312913044 Eh :: :: gradient norm 0.103705230143 Eh/a0 :: :: HOMO-LUMO gap 0.866619988276 eV :: ::.................................................:: :: SCC energy -212.555553243626 Eh :: :: -> isotropic ES 0.367462780850 Eh :: :: -> anisotropic ES -0.011443432973 Eh :: :: -> anisotropic XC 0.087597227934 Eh :: :: -> dispersion -0.188269014298 Eh :: :: -> Gsolv -0.114631770278 Eh :: :: -> Gelec -0.060365803537 Eh :: :: -> Gsasa -0.058789846612 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.615944375274 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000010 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : 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 9.9914312119692723E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010038 0.010081 0.010177 0.010215 0.010237 0.010317 0.010336 0.010423 0.010450 0.010578 0.010663 Highest eigenvalues 2.112075 2.139500 2.157409 2.234559 2.245569 2.247209 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -212.5555532 -0.212556E+03 0.128E-04 0.87 0.0 T 2 -212.5555532 0.854669E-09 0.174E-04 0.87 52.2 T 3 -212.5555532 -0.176411E-08 0.814E-05 0.87 111.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.080 sec * total energy : -209.9265789 Eh change -0.2510347E-08 Eh gradient norm : 0.1037049 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4322734 α lambda -0.2544338E-01 maximum displ.: 0.1289174 α in ANC's #91, #79, #78, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -212.6898699 -0.212690E+03 0.257E-01 0.84 0.0 T 2 -212.6892846 0.585243E-03 0.406E-01 0.86 1.0 T 3 -212.6905142 -0.122957E-02 0.759E-02 0.84 1.0 T 4 -212.6904740 0.401740E-04 0.837E-02 0.84 1.0 T 5 -212.6905293 -0.552506E-04 0.215E-02 0.84 1.0 T 6 -212.6905367 -0.741990E-05 0.981E-03 0.84 1.0 T 7 -212.6905389 -0.226722E-05 0.432E-03 0.84 2.1 T 8 -212.6905390 -0.694668E-07 0.317E-03 0.84 2.9 T 9 -212.6905393 -0.261036E-06 0.142E-03 0.84 6.4 T 10 -212.6905394 -0.134888E-06 0.568E-04 0.84 15.9 T 11 -212.6905394 -0.108113E-07 0.350E-04 0.84 25.8 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.080 sec * total energy : -209.9448594 Eh change -0.1828056E-01 Eh gradient norm : 0.0416918 Eh/α predicted -0.1510505E-01 ( -17.37%) displ. norm : 0.5468798 α lambda -0.1316638E-01 maximum displ.: 0.1576487 α in ANC's #47, #79, #78, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -212.7792917 -0.212779E+03 0.343E-01 0.83 0.0 T 2 -212.7781655 0.112627E-02 0.551E-01 0.83 1.0 T 3 -212.7803241 -0.215867E-02 0.847E-02 0.82 1.0 T 4 -212.7802877 0.363952E-04 0.908E-02 0.82 1.0 T 5 -212.7803505 -0.627938E-04 0.257E-02 0.82 1.0 T 6 -212.7803616 -0.110907E-04 0.102E-02 0.82 1.0 T 7 -212.7803628 -0.121632E-05 0.385E-03 0.82 2.4 T 8 -212.7803626 0.202772E-06 0.343E-03 0.82 2.6 T 9 -212.7803632 -0.534931E-06 0.128E-03 0.82 7.1 T 10 -212.7803633 -0.106563E-06 0.548E-04 0.82 16.5 T 11 -212.7803633 -0.325312E-08 0.363E-04 0.82 24.9 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.080 sec * total energy : -209.9504823 Eh change -0.5622870E-02 Eh gradient norm : 0.0377257 Eh/α predicted -0.8552080E-02 ( 52.09%) displ. norm : 0.5382969 α lambda -0.1010778E-01 maximum displ.: 0.1452356 α in ANC's #47, #21, #45, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -212.8116309 -0.212812E+03 0.321E-01 0.69 0.0 T 2 -212.8113583 0.272564E-03 0.436E-01 0.69 1.0 T 3 -212.8125453 -0.118701E-02 0.111E-01 0.69 1.0 T 4 -212.8125402 0.511821E-05 0.112E-01 0.69 1.0 T 5 -212.8126034 -0.632574E-04 0.216E-02 0.69 1.0 T 6 -212.8126137 -0.102420E-04 0.110E-02 0.69 1.0 T 7 -212.8126148 -0.108339E-05 0.571E-03 0.69 1.6 T 8 -212.8126146 0.133350E-06 0.522E-03 0.69 1.7 T 9 -212.8126151 -0.425351E-06 0.115E-03 0.69 7.9 T 10 -212.8126151 -0.270437E-07 0.607E-04 0.69 14.9 T 11 -212.8126151 -0.614367E-08 0.500E-04 0.69 18.1 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.081 sec * total energy : -209.9528303 Eh change -0.2347950E-02 Eh gradient norm : 0.0392528 Eh/α predicted -0.6518326E-02 ( 177.62%) displ. norm : 0.2482893 α lambda -0.4695453E-02 maximum displ.: 0.0700822 α in ANC's #17, #47, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -212.7883620 -0.212788E+03 0.133E-01 0.70 0.0 T 2 -212.7876796 0.682447E-03 0.242E-01 0.70 1.0 T 3 -212.7886517 -0.972158E-03 0.484E-02 0.71 1.0 T 4 -212.7886457 0.607690E-05 0.372E-02 0.71 1.0 T 5 -212.7886592 -0.135651E-04 0.945E-03 0.71 1.0 T 6 -212.7886614 -0.213536E-05 0.399E-03 0.71 2.3 T 7 -212.7886616 -0.209699E-06 0.184E-03 0.71 4.9 T 8 -212.7886615 0.320265E-07 0.175E-03 0.71 5.2 T 9 -212.7886616 -0.889619E-07 0.495E-04 0.71 18.3 T 10 -212.7886616 -0.709167E-08 0.177E-04 0.71 51.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -209.9558939 Eh change -0.3063681E-02 Eh gradient norm : 0.0140645 Eh/α predicted -0.2492486E-02 ( -18.64%) displ. norm : 0.3851766 α lambda -0.2002406E-02 maximum displ.: 0.1417076 α in ANC's #17, #11, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -212.7829353 -0.212783E+03 0.754E-02 0.71 0.0 T 2 -212.7829545 -0.192405E-04 0.763E-02 0.69 1.0 T 3 -212.7829878 -0.333034E-04 0.374E-02 0.69 1.0 T 4 -212.7829848 0.307459E-05 0.289E-02 0.69 1.0 T 5 -212.7829919 -0.719237E-05 0.681E-03 0.69 1.3 T 6 -212.7829927 -0.784302E-06 0.382E-03 0.69 2.4 T 7 -212.7829930 -0.223596E-06 0.141E-03 0.69 6.4 T 8 -212.7829930 -0.683258E-10 0.101E-03 0.69 9.0 T 9 -212.7829930 -0.194449E-07 0.402E-04 0.69 22.5 T 10 -212.7829930 -0.334333E-08 0.172E-04 0.69 52.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.081 sec * total energy : -209.9573564 Eh change -0.1462487E-02 Eh gradient norm : 0.0095066 Eh/α predicted -0.1149742E-02 ( -21.38%) displ. norm : 0.4971494 α lambda -0.1536998E-02 maximum displ.: 0.1711565 α in ANC's #17, #11, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -212.7813351 -0.212781E+03 0.112E-01 0.70 0.0 T 2 -212.7812832 0.519284E-04 0.145E-01 0.68 1.0 T 3 -212.7814609 -0.177694E-03 0.484E-02 0.68 1.0 T 4 -212.7814592 0.163604E-05 0.425E-02 0.69 1.0 T 5 -212.7814710 -0.117420E-04 0.118E-02 0.69 1.0 T 6 -212.7814729 -0.197405E-05 0.514E-03 0.69 1.8 T 7 -212.7814731 -0.136644E-06 0.268E-03 0.69 3.4 T 8 -212.7814731 -0.686506E-08 0.218E-03 0.69 4.1 T 9 -212.7814731 -0.553411E-07 0.384E-04 0.69 23.6 T 10 -212.7814731 -0.429685E-08 0.239E-04 0.69 37.9 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.081 sec * total energy : -209.9584351 Eh change -0.1078652E-02 Eh gradient norm : 0.0109035 Eh/α predicted -0.9584398E-03 ( -11.14%) displ. norm : 0.5002004 α lambda -0.1224092E-02 maximum displ.: 0.1951765 α in ANC's #11, #17, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -212.7876439 -0.212788E+03 0.824E-02 0.69 0.0 T 2 -212.7876298 0.140849E-04 0.781E-02 0.67 1.0 T 3 -212.7876856 -0.558011E-04 0.527E-02 0.67 1.0 T 4 -212.7876951 -0.943222E-05 0.348E-02 0.68 1.0 T 5 -212.7877051 -0.100037E-04 0.791E-03 0.68 1.1 T 6 -212.7877061 -0.104178E-05 0.407E-03 0.68 2.2 T 7 -212.7877062 -0.105038E-06 0.227E-03 0.67 4.0 T 8 -212.7877063 -0.368935E-07 0.124E-03 0.67 7.3 T 9 -212.7877063 -0.141914E-07 0.345E-04 0.68 26.3 T 10 -212.7877063 -0.274096E-08 0.197E-04 0.68 46.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.081 sec * total energy : -209.9591747 Eh change -0.7396611E-03 Eh gradient norm : 0.0145536 Eh/α predicted -0.7651845E-03 ( 3.45%) displ. norm : 0.4140408 α lambda -0.8779737E-03 maximum displ.: 0.1509770 α in ANC's #11, #15, #21, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -212.7933002 -0.212793E+03 0.904E-02 0.68 0.0 T 2 -212.7932722 0.279959E-04 0.119E-01 0.67 1.0 T 3 -212.7933548 -0.826134E-04 0.403E-02 0.67 1.0 T 4 -212.7933533 0.147535E-05 0.278E-02 0.68 1.0 T 5 -212.7933611 -0.774567E-05 0.724E-03 0.68 1.2 T 6 -212.7933618 -0.721599E-06 0.397E-03 0.67 2.3 T 7 -212.7933618 -0.451504E-07 0.289E-03 0.67 3.1 T 8 -212.7933619 -0.549031E-07 0.133E-03 0.68 6.8 T 9 -212.7933619 -0.163419E-07 0.299E-04 0.68 30.2 T 10 -212.7933619 -0.102747E-08 0.175E-04 0.68 51.8 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.081 sec * total energy : -209.9598175 Eh change -0.6427724E-03 Eh gradient norm : 0.0079568 Eh/α predicted -0.5142426E-03 ( -20.00%) displ. norm : 0.4612430 α lambda -0.7887972E-03 maximum displ.: 0.1832903 α in ANC's #11, #15, #28, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -212.7989038 -0.212799E+03 0.749E-02 0.71 0.0 T 2 -212.7988852 0.185358E-04 0.608E-02 0.70 1.0 T 3 -212.7989084 -0.231175E-04 0.451E-02 0.71 1.0 T 4 -212.7989275 -0.191669E-04 0.393E-02 0.71 1.0 T 5 -212.7989340 -0.647819E-05 0.486E-03 0.71 1.9 T 6 -212.7989345 -0.471632E-06 0.218E-03 0.71 4.1 T 7 -212.7989345 -0.123714E-07 0.161E-03 0.71 5.6 T 8 -212.7989345 -0.140546E-07 0.997E-04 0.71 9.1 T 9 -212.7989345 -0.795504E-08 0.262E-04 0.71 34.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.080 sec * total energy : -209.9604009 Eh change -0.5834343E-03 Eh gradient norm : 0.0078024 Eh/α predicted -0.4783054E-03 ( -18.02%) displ. norm : 0.5442436 α lambda -0.7696029E-03 maximum displ.: 0.2238304 α in ANC's #11, #15, #28, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -212.7989903 -0.212799E+03 0.822E-02 0.72 0.0 T 2 -212.7989835 0.684380E-05 0.562E-02 0.72 1.0 T 3 -212.7989507 0.327809E-04 0.539E-02 0.72 1.0 T 4 -212.7990100 -0.593112E-04 0.290E-02 0.72 1.0 T 5 -212.7990185 -0.843094E-05 0.445E-03 0.72 2.0 T 6 -212.7990192 -0.774684E-06 0.171E-03 0.72 5.3 T 7 -212.7990193 -0.233425E-07 0.128E-03 0.72 7.1 T 8 -212.7990193 -0.142498E-07 0.731E-04 0.72 12.4 T 9 -212.7990193 -0.833967E-08 0.384E-04 0.72 23.6 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -209.9609928 Eh change -0.5918164E-03 Eh gradient norm : 0.0083329 Eh/α predicted -0.4987873E-03 ( -15.72%) displ. norm : 0.5496593 α lambda -0.6551722E-03 maximum displ.: 0.2231007 α in ANC's #11, #14, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -212.7959675 -0.212796E+03 0.799E-02 0.75 0.0 T 2 -212.7959511 0.163466E-04 0.528E-02 0.75 1.0 T 3 -212.7958311 0.120041E-03 0.605E-02 0.75 1.0 T 4 -212.7959816 -0.150514E-03 0.385E-02 0.75 1.0 T 5 -212.7959915 -0.991655E-05 0.342E-03 0.75 2.6 T 6 -212.7959921 -0.544075E-06 0.187E-03 0.75 4.8 T 7 -212.7959921 -0.567903E-07 0.156E-03 0.75 5.8 T 8 -212.7959921 -0.119591E-07 0.653E-04 0.75 13.9 T 9 -212.7959921 -0.726052E-08 0.342E-04 0.75 26.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -209.9615037 Eh change -0.5108963E-03 Eh gradient norm : 0.0080361 Eh/α predicted -0.4265602E-03 ( -16.51%) displ. norm : 0.5322524 α lambda -0.5556660E-03 maximum displ.: 0.2155109 α in ANC's #11, #14, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -212.7933867 -0.212793E+03 0.743E-02 0.77 0.0 T 2 -212.7933732 0.135566E-04 0.490E-02 0.76 1.0 T 3 -212.7932400 0.133142E-03 0.739E-02 0.77 1.0 T 4 -212.7933862 -0.146213E-03 0.221E-02 0.77 1.0 T 5 -212.7934047 -0.184530E-04 0.353E-03 0.77 2.6 T 6 -212.7934054 -0.691331E-06 0.195E-03 0.77 4.7 T 7 -212.7934054 -0.627247E-07 0.156E-03 0.77 5.8 T 8 -212.7934054 -0.117724E-07 0.570E-04 0.77 15.9 T 9 -212.7934055 -0.996047E-08 0.260E-04 0.77 34.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -209.9619416 Eh change -0.4379363E-03 Eh gradient norm : 0.0079183 Eh/α predicted -0.3565449E-03 ( -18.59%) displ. norm : 0.5359692 α lambda -0.5843322E-03 maximum displ.: 0.2103975 α in ANC's #11, #7, #14, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -212.7958456 -0.212796E+03 0.712E-02 0.78 0.0 T 2 -212.7958207 0.248850E-04 0.614E-02 0.78 1.0 T 3 -212.7958486 -0.279234E-04 0.558E-02 0.78 1.0 T 4 -212.7958661 -0.174866E-04 0.256E-02 0.78 1.0 T 5 -212.7958865 -0.203846E-04 0.550E-03 0.78 1.6 T 6 -212.7958876 -0.107976E-05 0.326E-03 0.78 2.8 T 7 -212.7958878 -0.163611E-06 0.172E-03 0.78 5.3 T 8 -212.7958878 -0.589264E-08 0.809E-04 0.78 11.2 T 9 -212.7958878 -0.195319E-07 0.401E-04 0.78 22.6 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -209.9623389 Eh change -0.3973244E-03 Eh gradient norm : 0.0105244 Eh/α predicted -0.3760950E-03 ( -5.34%) displ. norm : 0.6209444 α lambda -0.6758840E-03 maximum displ.: 0.2466365 α in ANC's #11, #7, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -212.7910524 -0.212791E+03 0.880E-02 0.80 0.0 T 2 -212.7910532 -0.813695E-06 0.626E-02 0.79 1.0 T 3 -212.7910018 0.514782E-04 0.793E-02 0.80 1.0 T 4 -212.7910784 -0.766535E-04 0.272E-02 0.80 1.0 T 5 -212.7911025 -0.241140E-04 0.693E-03 0.80 1.3 T 6 -212.7911040 -0.143829E-05 0.332E-03 0.80 2.7 T 7 -212.7911041 -0.178853E-06 0.190E-03 0.80 4.8 T 8 -212.7911041 -0.156098E-08 0.828E-04 0.80 10.9 T 9 -212.7911042 -0.212766E-07 0.409E-04 0.80 22.1 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -209.9627395 Eh change -0.4006106E-03 Eh gradient norm : 0.0124765 Eh/α predicted -0.4682436E-03 ( 16.88%) displ. norm : 0.3741900 α lambda -0.5091773E-03 maximum displ.: 0.1368133 α in ANC's #11, #7, #14, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -212.7968345 -0.212797E+03 0.453E-02 0.80 0.0 T 2 -212.7968368 -0.238302E-05 0.313E-02 0.80 1.0 T 3 -212.7968358 0.102184E-05 0.302E-02 0.80 1.0 T 4 -212.7968400 -0.421648E-05 0.158E-02 0.80 1.0 T 5 -212.7968436 -0.358496E-05 0.274E-03 0.80 3.3 T 6 -212.7968437 -0.115583E-06 0.132E-03 0.80 6.8 T 7 -212.7968438 -0.241389E-07 0.775E-04 0.80 11.7 T 8 -212.7968438 -0.419419E-09 0.387E-04 0.80 23.4 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -209.9631504 Eh change -0.4108330E-03 Eh gradient norm : 0.0094034 Eh/α predicted -0.2902372E-03 ( -29.35%) displ. norm : 0.6155921 α lambda -0.7528414E-03 maximum displ.: 0.2381994 α in ANC's #11, #14, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -212.7980235 -0.212798E+03 0.713E-02 0.81 0.0 T 2 -212.7980371 -0.136110E-04 0.509E-02 0.81 1.0 T 3 -212.7980252 0.119538E-04 0.586E-02 0.81 1.0 T 4 -212.7980445 -0.193527E-04 0.172E-02 0.81 1.0 T 5 -212.7980486 -0.406236E-05 0.617E-03 0.81 1.5 T 6 -212.7980488 -0.184445E-06 0.222E-03 0.81 4.1 T 7 -212.7980489 -0.101150E-06 0.153E-03 0.81 5.9 T 8 -212.7980489 -0.560001E-08 0.718E-04 0.81 12.6 T 9 -212.7980489 -0.918283E-08 0.315E-04 0.81 28.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -209.9636956 Eh change -0.5452860E-03 Eh gradient norm : 0.0115247 Eh/α predicted -0.5190703E-03 ( -4.81%) displ. norm : 0.5548937 α lambda -0.7215297E-03 maximum displ.: 0.1952980 α in ANC's #10, #11, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -212.8078591 -0.212808E+03 0.648E-02 0.81 0.0 T 2 -212.8078555 0.359837E-05 0.409E-02 0.82 1.0 T 3 -212.8077374 0.118131E-03 0.557E-02 0.82 1.0 T 4 -212.8078714 -0.134039E-03 0.249E-02 0.82 1.0 T 5 -212.8078800 -0.859219E-05 0.435E-03 0.82 2.1 T 6 -212.8078809 -0.909013E-06 0.232E-03 0.82 3.9 T 7 -212.8078810 -0.547321E-07 0.116E-03 0.82 7.8 T 8 -212.8078810 -0.959290E-08 0.739E-04 0.82 12.2 T 9 -212.8078810 -0.734536E-08 0.254E-04 0.82 35.6 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.080 sec * total energy : -209.9641860 Eh change -0.4903878E-03 Eh gradient norm : 0.0115292 Eh/α predicted -0.4718474E-03 ( -3.78%) displ. norm : 0.7317647 α lambda -0.7259168E-03 maximum displ.: 0.2814671 α in ANC's #11, #14, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -212.7985352 -0.212799E+03 0.824E-02 0.83 0.0 T 2 -212.7985432 -0.801955E-05 0.521E-02 0.84 1.0 T 3 -212.7984726 0.706014E-04 0.717E-02 0.84 1.0 T 4 -212.7985493 -0.767127E-04 0.193E-02 0.84 1.0 T 5 -212.7985569 -0.758536E-05 0.518E-03 0.84 1.7 T 6 -212.7985576 -0.704632E-06 0.232E-03 0.84 3.9 T 7 -212.7985577 -0.644903E-07 0.128E-03 0.84 7.1 T 8 -212.7985577 -0.177701E-08 0.901E-04 0.84 10.1 T 9 -212.7985577 -0.120468E-07 0.338E-04 0.84 26.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -209.9647387 Eh change -0.5527017E-03 Eh gradient norm : 0.0120421 Eh/α predicted -0.5573186E-03 ( 0.84%) displ. norm : 0.4902530 α lambda -0.8552080E-03 maximum displ.: 0.1618502 α in ANC's #10, #1, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -212.7968782 -0.212797E+03 0.683E-02 0.85 0.0 T 2 -212.7968816 -0.343561E-05 0.619E-02 0.86 1.0 T 3 -212.7969037 -0.220728E-04 0.375E-02 0.86 1.0 T 4 -212.7969036 0.978064E-07 0.285E-02 0.86 1.0 T 5 -212.7969102 -0.663123E-05 0.485E-03 0.86 1.9 T 6 -212.7969107 -0.483064E-06 0.293E-03 0.86 3.1 T 7 -212.7969109 -0.133266E-06 0.123E-03 0.86 7.4 T 8 -212.7969109 -0.762302E-08 0.558E-04 0.86 16.2 T 9 -212.7969109 -0.174231E-08 0.490E-04 0.86 18.5 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.081 sec * total energy : -209.9652794 Eh change -0.5406450E-03 Eh gradient norm : 0.0164583 Eh/α predicted -0.5303816E-03 ( -1.90%) displ. norm : 0.5553345 α lambda -0.7833123E-03 maximum displ.: 0.1828485 α in ANC's #10, #1, #11, ... * RMSD in coord.: 0.6911027 α energy gain -0.3870050E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9931839941842706E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010103 0.010183 0.010214 0.010261 0.010331 0.010404 0.010432 0.010582 0.010690 0.010780 Highest eigenvalues 2.201996 2.214353 2.336312 2.337908 2.344733 2.346001 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -212.7952464 -0.212795E+03 0.622E-02 0.87 0.0 T 2 -212.7952552 -0.883937E-05 0.459E-02 0.87 1.0 T 3 -212.7952575 -0.231836E-05 0.374E-02 0.87 1.0 T 4 -212.7952585 -0.944860E-06 0.263E-02 0.87 1.0 T 5 -212.7952635 -0.502686E-05 0.327E-03 0.87 2.8 T 6 -212.7952637 -0.138923E-06 0.223E-03 0.87 4.1 T 7 -212.7952637 -0.903767E-07 0.117E-03 0.87 7.7 T 8 -212.7952638 -0.150895E-07 0.614E-04 0.87 14.7 T 9 -212.7952638 -0.505207E-08 0.352E-04 0.87 25.7 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -209.9658147 Eh change -0.5352939E-03 Eh gradient norm : 0.0156661 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1365009 α lambda -0.7300813E-03 maximum displ.: 0.0440799 α in ANC's #27, #37, #43, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -212.8021256 -0.212802E+03 0.361E-02 0.87 0.0 T 2 -212.8021323 -0.673161E-05 0.313E-02 0.86 1.0 T 3 -212.8021368 -0.448902E-05 0.231E-02 0.87 1.0 T 4 -212.8021378 -0.976580E-06 0.897E-03 0.87 1.0 T 5 -212.8021398 -0.195568E-05 0.301E-03 0.86 3.0 T 6 -212.8021398 -0.712413E-07 0.193E-03 0.86 4.7 T 7 -212.8021399 -0.493264E-07 0.135E-03 0.86 6.7 T 8 -212.8021399 -0.100018E-07 0.530E-04 0.86 17.1 T 9 -212.8021399 -0.569690E-08 0.208E-04 0.86 43.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -209.9663408 Eh change -0.5260854E-03 Eh gradient norm : 0.0063693 Eh/α predicted -0.3718458E-03 ( -29.32%) displ. norm : 0.3408600 α lambda -0.1033940E-02 maximum displ.: 0.1086528 α in ANC's #37, #25, #35, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -212.8107435 -0.212811E+03 0.803E-02 0.87 0.0 T 2 -212.8107526 -0.907620E-05 0.843E-02 0.86 1.0 T 3 -212.8107870 -0.343716E-04 0.338E-02 0.86 1.0 T 4 -212.8107839 0.304690E-05 0.359E-02 0.86 1.0 T 5 -212.8107904 -0.649117E-05 0.668E-03 0.86 1.4 T 6 -212.8107912 -0.747041E-06 0.297E-03 0.86 3.1 T 7 -212.8107912 -0.238512E-07 0.147E-03 0.86 6.1 T 8 -212.8107912 -0.119300E-07 0.137E-03 0.86 6.6 T 9 -212.8107912 -0.200371E-07 0.318E-04 0.86 28.5 T 10 -212.8107912 -0.263753E-08 0.125E-04 0.86 72.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.081 sec * total energy : -209.9668845 Eh change -0.5437252E-03 Eh gradient norm : 0.0132632 Eh/α predicted -0.5772828E-03 ( 6.17%) displ. norm : 0.4310703 α lambda -0.1070290E-02 maximum displ.: 0.1681646 α in ANC's #37, #35, #27, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -212.8113833 -0.212811E+03 0.636E-02 0.86 0.0 T 2 -212.8113907 -0.734476E-05 0.485E-02 0.85 1.0 T 3 -212.8113902 0.512611E-06 0.481E-02 0.85 1.0 T 4 -212.8114009 -0.107065E-04 0.176E-02 0.85 1.0 T 5 -212.8114067 -0.578293E-05 0.606E-03 0.85 1.5 T 6 -212.8114070 -0.340577E-06 0.250E-03 0.85 3.6 T 7 -212.8114071 -0.627372E-07 0.132E-03 0.85 6.9 T 8 -212.8114071 -0.268702E-08 0.847E-04 0.85 10.7 T 9 -212.8114071 -0.182575E-07 0.332E-04 0.85 27.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -209.9677802 Eh change -0.8957365E-03 Eh gradient norm : 0.0154945 Eh/α predicted -0.6346012E-03 ( -29.15%) displ. norm : 0.6887601 α lambda -0.1511849E-02 maximum displ.: 0.2742018 α in ANC's #37, #27, #35, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -212.8011116 -0.212801E+03 0.930E-02 0.85 0.0 T 2 -212.8010770 0.345771E-04 0.767E-02 0.85 1.0 T 3 -212.8010965 -0.195027E-04 0.720E-02 0.85 1.0 T 4 -212.8011418 -0.452923E-04 0.382E-02 0.85 1.0 T 5 -212.8011664 -0.245532E-04 0.498E-03 0.85 1.8 T 6 -212.8011670 -0.615436E-06 0.369E-03 0.85 2.5 T 7 -212.8011672 -0.188289E-06 0.168E-03 0.85 5.4 T 8 -212.8011671 0.220990E-07 0.944E-04 0.85 9.6 T 9 -212.8011672 -0.514565E-07 0.382E-04 0.85 23.7 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.080 sec * total energy : -209.9685883 Eh change -0.8080690E-03 Eh gradient norm : 0.0204637 Eh/α predicted -0.1114547E-02 ( 37.93%) displ. norm : 0.1027189 α lambda -0.7547803E-03 maximum displ.: 0.0336102 α in ANC's #47, #27, #33, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -212.8017930 -0.212802E+03 0.351E-02 0.84 0.0 T 2 -212.8017940 -0.102425E-05 0.490E-02 0.85 1.0 T 3 -212.8018070 -0.129972E-04 0.143E-02 0.85 1.0 T 4 -212.8018059 0.108945E-05 0.868E-03 0.85 1.0 T 5 -212.8018077 -0.179132E-05 0.546E-03 0.85 1.7 T 6 -212.8018079 -0.185017E-06 0.151E-03 0.85 6.0 T 7 -212.8018079 -0.369790E-07 0.848E-04 0.85 10.7 T 8 -212.8018080 -0.325514E-08 0.492E-04 0.85 18.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -209.9691378 Eh change -0.5494581E-03 Eh gradient norm : 0.0120898 Eh/α predicted -0.3813804E-03 ( -30.59%) displ. norm : 0.3969407 α lambda -0.1018469E-02 maximum displ.: 0.1451008 α in ANC's #27, #37, #47, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -212.8018392 -0.212802E+03 0.659E-02 0.86 0.0 T 2 -212.8018372 0.198302E-05 0.714E-02 0.87 1.0 T 3 -212.8018640 -0.267782E-04 0.330E-02 0.86 1.0 T 4 -212.8018633 0.647156E-06 0.276E-02 0.86 1.0 T 5 -212.8018676 -0.424843E-05 0.649E-03 0.86 1.4 T 6 -212.8018682 -0.578133E-06 0.296E-03 0.86 3.1 T 7 -212.8018682 -0.197106E-07 0.114E-03 0.87 7.9 T 8 -212.8018682 -0.155362E-08 0.801E-04 0.86 11.3 T 9 -212.8018682 -0.242599E-07 0.371E-04 0.86 24.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -209.9698911 Eh change -0.7533294E-03 Eh gradient norm : 0.0099022 Eh/α predicted -0.5894709E-03 ( -21.75%) displ. norm : 0.4209624 α lambda -0.7461449E-03 maximum displ.: 0.1529457 α in ANC's #27, #47, #37, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -212.8035712 -0.212804E+03 0.618E-02 0.87 0.0 T 2 -212.8035767 -0.556587E-05 0.522E-02 0.88 1.0 T 3 -212.8035870 -0.102342E-04 0.318E-02 0.88 1.0 T 4 -212.8035847 0.231453E-05 0.263E-02 0.88 1.0 T 5 -212.8035888 -0.418180E-05 0.294E-03 0.88 3.1 T 6 -212.8035891 -0.247619E-06 0.128E-03 0.88 7.1 T 7 -212.8035891 -0.283365E-07 0.903E-04 0.88 10.0 T 8 -212.8035891 -0.187998E-08 0.371E-04 0.88 24.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -209.9704328 Eh change -0.5417043E-03 Eh gradient norm : 0.0092187 Eh/α predicted -0.4391872E-03 ( -18.92%) displ. norm : 0.3743648 α lambda -0.4952974E-03 maximum displ.: 0.1354121 α in ANC's #27, #47, #37, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -212.8061874 -0.212806E+03 0.531E-02 0.89 0.0 T 2 -212.8061876 -0.156615E-06 0.493E-02 0.89 1.0 T 3 -212.8061950 -0.735495E-05 0.307E-02 0.89 1.0 T 4 -212.8061934 0.158658E-05 0.200E-02 0.89 1.0 T 5 -212.8061972 -0.384990E-05 0.299E-03 0.89 3.0 T 6 -212.8061974 -0.165594E-06 0.188E-03 0.89 4.8 T 7 -212.8061974 -0.295550E-07 0.693E-04 0.89 13.1 T 8 -212.8061974 -0.237324E-08 0.454E-04 0.89 19.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -209.9707700 Eh change -0.3372562E-03 Eh gradient norm : 0.0069246 Eh/α predicted -0.2823647E-03 ( -16.28%) displ. norm : 0.3567492 α lambda -0.3448199E-03 maximum displ.: 0.1219697 α in ANC's #27, #47, #37, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -212.8066884 -0.212807E+03 0.472E-02 0.89 0.0 T 2 -212.8066840 0.436764E-05 0.403E-02 0.89 1.0 T 3 -212.8066882 -0.420687E-05 0.354E-02 0.89 1.0 T 4 -212.8066920 -0.377973E-05 0.128E-02 0.89 1.0 T 5 -212.8066961 -0.409920E-05 0.280E-03 0.89 3.2 T 6 -212.8066962 -0.123817E-06 0.126E-03 0.89 7.2 T 7 -212.8066962 -0.369019E-07 0.808E-04 0.89 11.2 T 8 -212.8066962 -0.161424E-08 0.357E-04 0.89 25.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -209.9709636 Eh change -0.1935115E-03 Eh gradient norm : 0.0072596 Eh/α predicted -0.1943536E-03 ( 0.44%) displ. norm : 0.1987682 α lambda -0.2407587E-03 maximum displ.: 0.0499460 α in ANC's #27, #1, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -212.8117761 -0.212812E+03 0.331E-02 0.89 0.0 T 2 -212.8117740 0.202964E-05 0.388E-02 0.89 1.0 T 3 -212.8117811 -0.711891E-05 0.175E-02 0.89 1.0 T 4 -212.8117812 -0.402868E-07 0.951E-03 0.89 1.0 T 5 -212.8117821 -0.912725E-06 0.322E-03 0.89 2.8 T 6 -212.8117822 -0.100836E-06 0.141E-03 0.89 6.4 T 7 -212.8117822 -0.100384E-07 0.567E-04 0.89 16.0 T 8 -212.8117822 -0.267241E-08 0.346E-04 0.89 26.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -209.9710676 Eh change -0.1040923E-03 Eh gradient norm : 0.0076809 Eh/α predicted -0.1251359E-03 ( 20.22%) displ. norm : 0.3387371 α lambda -0.2959487E-03 maximum displ.: 0.1112753 α in ANC's #27, #35, #37, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -212.8061128 -0.212806E+03 0.453E-02 0.88 0.0 T 2 -212.8060978 0.149400E-04 0.438E-02 0.88 1.0 T 3 -212.8061205 -0.226212E-04 0.330E-02 0.88 1.0 T 4 -212.8061217 -0.120630E-05 0.162E-02 0.88 1.0 T 5 -212.8061292 -0.748087E-05 0.369E-03 0.88 2.5 T 6 -212.8061299 -0.715675E-06 0.218E-03 0.88 4.2 T 7 -212.8061299 -0.565908E-07 0.938E-04 0.88 9.6 T 8 -212.8061299 -0.849533E-08 0.577E-04 0.88 15.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -209.9711074 Eh change -0.3979859E-04 Eh gradient norm : 0.0072425 Eh/α predicted -0.1649630E-03 ( 314.49%) displ. norm : 0.1100275 α lambda -0.2330472E-03 maximum displ.: 0.0412410 α in ANC's #27, #35, #37, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -212.8094245 -0.212809E+03 0.201E-02 0.88 0.0 T 2 -212.8094220 0.256914E-05 0.224E-02 0.88 1.0 T 3 -212.8094269 -0.490965E-05 0.116E-02 0.88 1.0 T 4 -212.8094266 0.223648E-06 0.723E-03 0.88 1.3 T 5 -212.8094276 -0.951232E-06 0.153E-03 0.88 5.9 T 6 -212.8094276 -0.487763E-07 0.974E-04 0.88 9.3 T 7 -212.8094277 -0.110245E-07 0.472E-04 0.88 19.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9712599 Eh change -0.1524915E-03 Eh gradient norm : 0.0037471 Eh/α predicted -0.1179353E-03 ( -22.66%) displ. norm : 0.1511713 α lambda -0.1304630E-03 maximum displ.: 0.0573853 α in ANC's #11, #8, #13, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -212.8101605 -0.212810E+03 0.229E-02 0.88 0.0 T 2 -212.8101603 0.225709E-06 0.208E-02 0.88 1.0 T 3 -212.8101624 -0.208629E-05 0.139E-02 0.88 1.0 T 4 -212.8101629 -0.487840E-06 0.945E-03 0.88 1.0 T 5 -212.8101633 -0.386678E-06 0.162E-03 0.88 5.6 T 6 -212.8101633 -0.339975E-07 0.106E-03 0.88 8.6 T 7 -212.8101633 -0.825810E-08 0.432E-04 0.88 20.9 T 8 -212.8101633 -0.168617E-08 0.264E-04 0.88 34.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9713640 Eh change -0.1040619E-03 Eh gradient norm : 0.0041795 Eh/α predicted -0.6672471E-04 ( -35.88%) displ. norm : 0.3214452 α lambda -0.2097290E-03 maximum displ.: 0.1301209 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -212.8104061 -0.212810E+03 0.451E-02 0.89 0.0 T 2 -212.8104033 0.279300E-05 0.402E-02 0.89 1.0 T 3 -212.8104121 -0.882668E-05 0.290E-02 0.89 1.0 T 4 -212.8104155 -0.334351E-05 0.192E-02 0.89 1.0 T 5 -212.8104170 -0.148501E-05 0.343E-03 0.89 2.6 T 6 -212.8104171 -0.181086E-06 0.199E-03 0.89 4.6 T 7 -212.8104172 -0.199634E-07 0.877E-04 0.89 10.3 T 8 -212.8104172 -0.289410E-08 0.535E-04 0.89 16.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -209.9715164 Eh change -0.1523752E-03 Eh gradient norm : 0.0043986 Eh/α predicted -0.1157025E-03 ( -24.07%) displ. norm : 0.3793093 α lambda -0.1649743E-03 maximum displ.: 0.1587143 α in ANC's #11, #8, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -212.8084416 -0.212808E+03 0.448E-02 0.89 0.0 T 2 -212.8084357 0.589533E-05 0.409E-02 0.89 1.0 T 3 -212.8084458 -0.101397E-04 0.309E-02 0.89 1.0 T 4 -212.8084492 -0.334259E-05 0.178E-02 0.89 1.0 T 5 -212.8084514 -0.221276E-05 0.345E-03 0.89 2.6 T 6 -212.8084516 -0.202937E-06 0.164E-03 0.89 5.5 T 7 -212.8084516 -0.116038E-07 0.762E-04 0.89 11.9 T 8 -212.8084516 -0.900741E-09 0.472E-04 0.89 19.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -209.9716346 Eh change -0.1182021E-03 Eh gradient norm : 0.0051346 Eh/α predicted -0.9435610E-04 ( -20.17%) displ. norm : 0.3294480 α lambda -0.1697121E-03 maximum displ.: 0.1517238 α in ANC's #11, #4, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -212.8088178 -0.212809E+03 0.350E-02 0.90 0.0 T 2 -212.8088174 0.411889E-06 0.270E-02 0.90 1.0 T 3 -212.8088174 0.225386E-07 0.274E-02 0.90 1.0 T 4 -212.8088213 -0.391485E-05 0.126E-02 0.90 1.0 T 5 -212.8088230 -0.174793E-05 0.221E-03 0.90 4.1 T 6 -212.8088231 -0.696653E-07 0.130E-03 0.90 7.0 T 7 -212.8088231 -0.103157E-07 0.490E-04 0.90 18.5 T 8 -212.8088231 -0.934477E-09 0.277E-04 0.90 32.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -209.9717605 Eh change -0.1258852E-03 Eh gradient norm : 0.0043971 Eh/α predicted -0.9406792E-04 ( -25.27%) displ. norm : 0.4440886 α lambda -0.2248743E-03 maximum displ.: 0.2051078 α in ANC's #11, #4, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -212.8079708 -0.212808E+03 0.430E-02 0.91 0.0 T 2 -212.8079721 -0.132165E-05 0.334E-02 0.91 1.0 T 3 -212.8079734 -0.128984E-05 0.324E-02 0.91 1.0 T 4 -212.8079742 -0.807202E-06 0.688E-03 0.91 1.3 T 5 -212.8079780 -0.377563E-05 0.299E-03 0.91 3.0 T 6 -212.8079782 -0.176838E-06 0.132E-03 0.91 6.9 T 7 -212.8079782 -0.175215E-07 0.608E-04 0.91 14.9 T 8 -212.8079782 -0.567027E-08 0.383E-04 0.91 23.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9719212 Eh change -0.1607089E-03 Eh gradient norm : 0.0056269 Eh/α predicted -0.1346130E-03 ( -16.24%) displ. norm : 0.2901687 α lambda -0.2188282E-03 maximum displ.: 0.1316550 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -212.8107355 -0.212811E+03 0.407E-02 0.91 0.0 T 2 -212.8107360 -0.522361E-06 0.361E-02 0.91 1.0 T 3 -212.8107416 -0.561453E-05 0.222E-02 0.91 1.0 T 4 -212.8107420 -0.377180E-06 0.185E-02 0.91 1.0 T 5 -212.8107438 -0.176377E-05 0.285E-03 0.91 3.2 T 6 -212.8107439 -0.115508E-06 0.169E-03 0.91 5.4 T 7 -212.8107439 -0.149347E-07 0.648E-04 0.91 14.0 T 8 -212.8107439 -0.285630E-08 0.510E-04 0.91 17.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9720598 Eh change -0.1386177E-03 Eh gradient norm : 0.0055767 Eh/α predicted -0.1186268E-03 ( -14.42%) displ. norm : 0.3100038 α lambda -0.1526876E-03 maximum displ.: 0.1394556 α in ANC's #11, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -212.8097163 -0.212810E+03 0.391E-02 0.91 0.0 T 2 -212.8097158 0.470350E-06 0.363E-02 0.91 1.0 T 3 -212.8097192 -0.336076E-05 0.217E-02 0.91 1.0 T 4 -212.8097195 -0.277683E-06 0.158E-02 0.91 1.0 T 5 -212.8097208 -0.132802E-05 0.161E-03 0.91 5.6 T 6 -212.8097208 -0.566413E-08 0.171E-03 0.91 5.3 T 7 -212.8097208 -0.213517E-07 0.589E-04 0.91 15.4 T 8 -212.8097208 -0.525853E-08 0.217E-04 0.91 41.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9721730 Eh change -0.1131894E-03 Eh gradient norm : 0.0050773 Eh/α predicted -0.8368095E-04 ( -26.07%) displ. norm : 0.3127440 α lambda -0.1827294E-03 maximum displ.: 0.1205625 α in ANC's #11, #3, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -212.8095752 -0.212810E+03 0.533E-02 0.91 0.0 T 2 -212.8095739 0.125339E-05 0.538E-02 0.91 1.0 T 3 -212.8095835 -0.956732E-05 0.274E-02 0.91 1.0 T 4 -212.8095836 -0.460102E-07 0.218E-02 0.91 1.0 T 5 -212.8095859 -0.239141E-05 0.234E-03 0.91 3.9 T 6 -212.8095860 -0.190382E-07 0.216E-03 0.91 4.2 T 7 -212.8095861 -0.918387E-07 0.122E-03 0.91 7.4 T 8 -212.8095861 -0.974103E-08 0.589E-04 0.91 15.4 T 9 -212.8095861 -0.841760E-08 0.134E-04 0.91 67.4 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.081 sec * total energy : -209.9722955 Eh change -0.1224794E-03 Eh gradient norm : 0.0035343 Eh/α predicted -0.1003057E-03 ( -18.10%) displ. norm : 0.2639874 α lambda -0.1039344E-03 maximum displ.: 0.1010224 α in ANC's #11, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -212.8089908 -0.212809E+03 0.358E-02 0.91 0.0 T 2 -212.8089899 0.874020E-06 0.301E-02 0.91 1.0 T 3 -212.8089929 -0.296216E-05 0.195E-02 0.91 1.0 T 4 -212.8089930 -0.108642E-06 0.143E-02 0.91 1.0 T 5 -212.8089943 -0.135504E-05 0.157E-03 0.91 5.8 T 6 -212.8089944 -0.590963E-07 0.772E-04 0.91 11.7 T 7 -212.8089944 -0.142407E-07 0.457E-04 0.91 19.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9723729 Eh change -0.7743573E-04 Eh gradient norm : 0.0038490 Eh/α predicted -0.5559401E-04 ( -28.21%) displ. norm : 0.2879822 α lambda -0.1115624E-03 maximum displ.: 0.0943744 α in ANC's #3, #11, #1, ... * RMSD in coord.: 0.4546069 α energy gain -0.7093508E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9931087495648205E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010095 0.010135 0.010184 0.010243 0.010308 0.010353 0.010425 0.010511 0.010593 0.010704 Highest eigenvalues 2.200004 2.213602 2.343390 2.347440 2.347681 2.348511 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -212.8100194 -0.212810E+03 0.402E-02 0.91 0.0 T 2 -212.8100183 0.108710E-05 0.315E-02 0.91 1.0 T 3 -212.8100208 -0.251660E-05 0.221E-02 0.91 1.0 T 4 -212.8100214 -0.643534E-06 0.152E-02 0.91 1.0 T 5 -212.8100233 -0.185125E-05 0.191E-03 0.91 4.7 T 6 -212.8100233 -0.674368E-07 0.751E-04 0.91 12.1 T 7 -212.8100234 -0.756077E-08 0.373E-04 0.91 24.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -209.9724516 Eh change -0.7870656E-04 Eh gradient norm : 0.0039508 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0477664 α lambda -0.5540621E-04 maximum displ.: 0.0159862 α in ANC's #1, #17, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -212.8108242 -0.212811E+03 0.136E-02 0.91 0.0 T 2 -212.8108245 -0.245128E-06 0.136E-02 0.91 1.0 T 3 -212.8108257 -0.122064E-05 0.770E-03 0.91 1.2 T 4 -212.8108259 -0.162134E-06 0.456E-03 0.91 2.0 T 5 -212.8108260 -0.193742E-06 0.106E-03 0.91 8.5 T 6 -212.8108261 -0.707138E-08 0.744E-04 0.91 12.2 T 7 -212.8108261 -0.165929E-08 0.330E-04 0.91 27.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -209.9724892 Eh change -0.3759287E-04 Eh gradient norm : 0.0022551 Eh/α predicted -0.2783049E-04 ( -25.97%) displ. norm : 0.1362202 α lambda -0.1054620E-03 maximum displ.: 0.0493904 α in ANC's #17, #1, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -212.8120697 -0.212812E+03 0.289E-02 0.92 0.0 T 2 -212.8120699 -0.156374E-06 0.303E-02 0.92 1.0 T 3 -212.8120739 -0.404907E-05 0.125E-02 0.92 1.0 T 4 -212.8120732 0.748047E-06 0.134E-02 0.92 1.0 T 5 -212.8120744 -0.119175E-05 0.224E-03 0.92 4.0 T 6 -212.8120744 -0.807405E-07 0.106E-03 0.92 8.5 T 7 -212.8120745 -0.599238E-08 0.528E-04 0.92 17.2 T 8 -212.8120745 -0.159162E-08 0.449E-04 0.92 20.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -209.9725373 Eh change -0.4812417E-04 Eh gradient norm : 0.0039785 Eh/α predicted -0.5370979E-04 ( 11.61%) displ. norm : 0.0993215 α lambda -0.5733559E-04 maximum displ.: 0.0367564 α in ANC's #17, #1, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -212.8113584 -0.212811E+03 0.143E-02 0.92 0.0 T 2 -212.8113586 -0.222120E-06 0.107E-02 0.92 1.0 T 3 -212.8113585 0.100750E-06 0.114E-02 0.92 1.0 T 4 -212.8113590 -0.462670E-06 0.308E-03 0.92 2.9 T 5 -212.8113592 -0.252895E-06 0.957E-04 0.92 9.5 T 6 -212.8113592 -0.541476E-08 0.656E-04 0.92 13.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9725847 Eh change -0.4743364E-04 Eh gradient norm : 0.0036677 Eh/α predicted -0.2896527E-04 ( -38.94%) displ. norm : 0.2914575 α lambda -0.1314015E-03 maximum displ.: 0.1070094 α in ANC's #17, #1, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -212.8087755 -0.212809E+03 0.390E-02 0.92 0.0 T 2 -212.8087757 -0.213707E-06 0.299E-02 0.93 1.0 T 3 -212.8087744 0.129901E-05 0.319E-02 0.93 1.0 T 4 -212.8087787 -0.434911E-05 0.832E-03 0.93 1.1 T 5 -212.8087807 -0.198616E-05 0.249E-03 0.93 3.6 T 6 -212.8087808 -0.550757E-07 0.152E-03 0.93 6.0 T 7 -212.8087808 -0.202237E-07 0.771E-04 0.93 11.7 T 8 -212.8087808 -0.171391E-08 0.282E-04 0.93 32.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.080 sec * total energy : -209.9726701 Eh change -0.8535215E-04 Eh gradient norm : 0.0042095 Eh/α predicted -0.7128761E-04 ( -16.48%) displ. norm : 0.1842438 α lambda -0.6034442E-04 maximum displ.: 0.0708900 α in ANC's #1, #17, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -212.8082571 -0.212808E+03 0.239E-02 0.93 0.0 T 2 -212.8082575 -0.365679E-06 0.177E-02 0.93 1.0 T 3 -212.8082576 -0.165352E-06 0.143E-02 0.93 1.0 T 4 -212.8082578 -0.202033E-06 0.100E-02 0.93 1.0 T 5 -212.8082584 -0.586470E-06 0.108E-03 0.93 8.4 T 6 -212.8082584 -0.109877E-07 0.919E-04 0.93 9.9 T 7 -212.8082584 -0.291629E-08 0.370E-04 0.93 24.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9727173 Eh change -0.4715274E-04 Eh gradient norm : 0.0043091 Eh/α predicted -0.3124908E-04 ( -33.73%) displ. norm : 0.2493248 α lambda -0.1046535E-03 maximum displ.: 0.1011616 α in ANC's #1, #12, #17, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -212.8092774 -0.212809E+03 0.330E-02 0.93 0.0 T 2 -212.8092773 0.911591E-07 0.272E-02 0.93 1.0 T 3 -212.8092791 -0.173559E-05 0.174E-02 0.93 1.0 T 4 -212.8092785 0.545541E-06 0.165E-02 0.93 1.0 T 5 -212.8092802 -0.165307E-05 0.125E-03 0.93 7.2 T 6 -212.8092802 -0.197022E-07 0.104E-03 0.93 8.7 T 7 -212.8092802 -0.116771E-07 0.486E-04 0.93 18.6 T 8 -212.8092802 -0.211648E-08 0.291E-04 0.93 31.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9727927 Eh change -0.7546148E-04 Eh gradient norm : 0.0033182 Eh/α predicted -0.5558209E-04 ( -26.34%) displ. norm : 0.2756196 α lambda -0.8000363E-04 maximum displ.: 0.1120946 α in ANC's #1, #12, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -212.8098478 -0.212810E+03 0.359E-02 0.92 0.0 T 2 -212.8098471 0.677293E-06 0.291E-02 0.93 1.0 T 3 -212.8098497 -0.262140E-05 0.158E-02 0.92 1.0 T 4 -212.8098487 0.104173E-05 0.101E-02 0.92 1.0 T 5 -212.8098506 -0.195165E-05 0.187E-03 0.92 4.8 T 6 -212.8098507 -0.281630E-07 0.688E-04 0.92 13.2 T 7 -212.8098507 -0.238802E-08 0.323E-04 0.92 28.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.081 sec * total energy : -209.9728545 Eh change -0.6177696E-04 Eh gradient norm : 0.0032407 Eh/α predicted -0.4304432E-04 ( -30.32%) displ. norm : 0.2882733 α lambda -0.9671578E-04 maximum displ.: 0.1184101 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -212.8118834 -0.212812E+03 0.375E-02 0.92 0.0 T 2 -212.8118823 0.107246E-05 0.326E-02 0.92 1.0 T 3 -212.8118865 -0.422611E-05 0.157E-02 0.92 1.0 T 4 -212.8118852 0.127495E-05 0.133E-02 0.92 1.0 T 5 -212.8118873 -0.204049E-05 0.197E-03 0.92 4.6 T 6 -212.8118873 -0.387494E-07 0.762E-04 0.92 11.9 T 7 -212.8118873 -0.538088E-08 0.351E-04 0.92 25.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9729219 Eh change -0.6742746E-04 Eh gradient norm : 0.0030465 Eh/α predicted -0.5239355E-04 ( -22.30%) displ. norm : 0.4471595 α lambda -0.9931532E-04 maximum displ.: 0.1814180 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -212.8093017 -0.212809E+03 0.565E-02 0.92 0.0 T 2 -212.8092982 0.350965E-05 0.468E-02 0.92 1.0 T 3 -212.8093063 -0.807119E-05 0.275E-02 0.92 1.0 T 4 -212.8093027 0.359255E-05 0.283E-02 0.92 1.0 T 5 -212.8093105 -0.779364E-05 0.311E-03 0.92 2.9 T 6 -212.8093107 -0.228100E-06 0.150E-03 0.92 6.0 T 7 -212.8093107 -0.232214E-07 0.726E-04 0.92 12.5 T 8 -212.8093107 0.209861E-07 0.691E-04 0.92 13.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9729631 Eh change -0.4117059E-04 Eh gradient norm : 0.0058439 Eh/α predicted -0.5959408E-04 ( 44.75%) displ. norm : 0.1275007 α lambda -0.1121058E-03 maximum displ.: 0.0651606 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -212.8112668 -0.212811E+03 0.178E-02 0.92 0.0 T 2 -212.8112677 -0.958570E-06 0.152E-02 0.92 1.0 T 3 -212.8112683 -0.578233E-06 0.995E-03 0.92 1.0 T 4 -212.8112684 -0.652476E-07 0.674E-03 0.92 1.3 T 5 -212.8112687 -0.301805E-06 0.114E-03 0.92 8.0 T 6 -212.8112687 -0.878063E-08 0.840E-04 0.92 10.8 T 7 -212.8112687 -0.439263E-08 0.416E-04 0.92 21.8 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.080 sec * total energy : -209.9730409 Eh change -0.7785967E-04 Eh gradient norm : 0.0026926 Eh/α predicted -0.5696472E-04 ( -26.84%) displ. norm : 0.3056468 α lambda -0.8520772E-04 maximum displ.: 0.1431575 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -212.8108913 -0.212811E+03 0.375E-02 0.92 0.0 T 2 -212.8108910 0.326976E-06 0.357E-02 0.92 1.0 T 3 -212.8108948 -0.385571E-05 0.184E-02 0.92 1.0 T 4 -212.8108940 0.821279E-06 0.166E-02 0.92 1.0 T 5 -212.8108958 -0.176895E-05 0.201E-03 0.92 4.5 T 6 -212.8108958 -0.465621E-07 0.138E-03 0.92 6.5 T 7 -212.8108958 -0.650152E-08 0.520E-04 0.92 17.4 T 8 -212.8108959 -0.428707E-08 0.189E-04 0.92 47.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9731090 Eh change -0.6802429E-04 Eh gradient norm : 0.0023842 Eh/α predicted -0.4658603E-04 ( -31.52%) displ. norm : 0.3815197 α lambda -0.8797274E-04 maximum displ.: 0.1781830 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -212.8092632 -0.212809E+03 0.459E-02 0.92 0.0 T 2 -212.8092627 0.565018E-06 0.436E-02 0.92 1.0 T 3 -212.8092688 -0.614759E-05 0.233E-02 0.92 1.0 T 4 -212.8092676 0.121230E-05 0.196E-02 0.92 1.0 T 5 -212.8092703 -0.270100E-05 0.250E-03 0.92 3.6 T 6 -212.8092704 -0.760053E-07 0.166E-03 0.92 5.4 T 7 -212.8092704 -0.853521E-08 0.696E-04 0.92 13.0 T 8 -212.8092704 -0.637567E-08 0.297E-04 0.92 30.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9731763 Eh change -0.6729518E-04 Eh gradient norm : 0.0024335 Eh/α predicted -0.5039268E-04 ( -25.12%) displ. norm : 0.3145365 α lambda -0.7209404E-04 maximum displ.: 0.1552262 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -212.8089345 -0.212809E+03 0.363E-02 0.92 0.0 T 2 -212.8089341 0.372105E-06 0.337E-02 0.92 1.0 T 3 -212.8089379 -0.373233E-05 0.199E-02 0.92 1.0 T 4 -212.8089373 0.524133E-06 0.144E-02 0.92 1.0 T 5 -212.8089390 -0.169982E-05 0.215E-03 0.92 4.2 T 6 -212.8089391 -0.516425E-07 0.128E-03 0.92 7.1 T 7 -212.8089391 -0.481333E-08 0.580E-04 0.92 15.6 T 8 -212.8089391 -0.272291E-08 0.317E-04 0.92 28.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -209.9732266 Eh change -0.5029041E-04 Eh gradient norm : 0.0028068 Eh/α predicted -0.3961400E-04 ( -21.23%) displ. norm : 0.2703476 α lambda -0.4819425E-04 maximum displ.: 0.1270664 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -212.8085085 -0.212809E+03 0.291E-02 0.92 0.0 T 2 -212.8085082 0.243989E-06 0.235E-02 0.92 1.0 T 3 -212.8085092 -0.936179E-06 0.165E-02 0.92 1.0 T 4 -212.8085091 0.480135E-07 0.114E-02 0.92 1.0 T 5 -212.8085101 -0.100536E-05 0.908E-04 0.92 10.0 T 6 -212.8085101 -0.802402E-08 0.724E-04 0.92 12.5 T 7 -212.8085101 -0.318482E-08 0.441E-04 0.92 20.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.080 sec * total energy : -209.9732634 Eh change -0.3687737E-04 Eh gradient norm : 0.0029523 Eh/α predicted -0.2586008E-04 ( -29.88%) displ. norm : 0.2606490 α lambda -0.7677841E-04 maximum displ.: 0.1197333 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -212.8109918 -0.212811E+03 0.289E-02 0.93 0.0 T 2 -212.8109924 -0.604161E-06 0.183E-02 0.92 1.0 T 3 -212.8109868 0.552570E-05 0.240E-02 0.93 1.0 T 4 -212.8109930 -0.616926E-05 0.565E-03 0.92 1.6 T 5 -212.8109935 -0.475418E-06 0.137E-03 0.92 6.6 T 6 -212.8109935 -0.164697E-07 0.785E-04 0.92 11.5 T 7 -212.8109935 -0.105101E-07 0.461E-04 0.92 19.6 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.080 sec * total energy : -209.9733041 Eh change -0.4066143E-04 Eh gradient norm : 0.0027243 Eh/α predicted -0.4100115E-04 ( 0.84%) displ. norm : 0.2455904 α lambda -0.4761378E-04 maximum displ.: 0.1252168 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -212.8100167 -0.212810E+03 0.259E-02 0.92 0.0 T 2 -212.8100165 0.172180E-06 0.184E-02 0.92 1.0 T 3 -212.8100161 0.443594E-06 0.149E-02 0.92 1.0 T 4 -212.8100173 -0.119854E-05 0.109E-02 0.92 1.0 T 5 -212.8100185 -0.125344E-05 0.145E-03 0.92 6.2 T 6 -212.8100186 -0.463914E-07 0.840E-04 0.92 10.8 T 7 -212.8100186 -0.745086E-08 0.373E-04 0.92 24.3 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -209.9733337 Eh change -0.2961760E-04 Eh gradient norm : 0.0023626 Eh/α predicted -0.2524538E-04 ( -14.76%) displ. norm : 0.1021037 α lambda -0.2365530E-04 maximum displ.: 0.0566999 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -212.8103655 -0.212810E+03 0.111E-02 0.92 0.0 T 2 -212.8103655 -0.194655E-07 0.903E-03 0.92 1.0 T 3 -212.8103657 -0.170648E-06 0.754E-03 0.92 1.2 T 4 -212.8103658 -0.104526E-06 0.360E-03 0.92 2.5 T 5 -212.8103660 -0.176330E-06 0.795E-04 0.92 11.4 T 6 -212.8103660 -0.539825E-08 0.402E-04 0.92 22.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9733533 Eh change -0.1962840E-04 Eh gradient norm : 0.0019985 Eh/α predicted -0.1195195E-04 ( -39.11%) displ. norm : 0.2643622 α lambda -0.4258361E-04 maximum displ.: 0.1474879 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -212.8110575 -0.212811E+03 0.291E-02 0.92 0.0 T 2 -212.8110571 0.369915E-06 0.248E-02 0.92 1.0 T 3 -212.8110585 -0.139370E-05 0.188E-02 0.92 1.0 T 4 -212.8110589 -0.378083E-06 0.923E-03 0.92 1.0 T 5 -212.8110599 -0.100757E-05 0.188E-03 0.92 4.8 T 6 -212.8110599 -0.351302E-07 0.897E-04 0.92 10.1 T 7 -212.8110599 -0.444243E-08 0.559E-04 0.92 16.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9733870 Eh change -0.3363223E-04 Eh gradient norm : 0.0023781 Eh/α predicted -0.2195822E-04 ( -34.71%) displ. norm : 0.1265016 α lambda -0.1645391E-04 maximum displ.: 0.0665421 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -212.8105605 -0.212811E+03 0.120E-02 0.92 0.0 T 2 -212.8105605 0.441358E-08 0.109E-02 0.92 1.0 T 3 -212.8105608 -0.296853E-06 0.638E-03 0.92 1.4 T 4 -212.8105608 0.466606E-07 0.480E-03 0.92 1.9 T 5 -212.8105609 -0.133971E-06 0.522E-04 0.92 17.4 T 6 -212.8105609 -0.475848E-08 0.318E-04 0.92 28.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734011 Eh change -0.1415497E-04 Eh gradient norm : 0.0019021 Eh/α predicted -0.8363395E-05 ( -40.92%) displ. norm : 0.3304573 α lambda -0.3663601E-04 maximum displ.: 0.1769295 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -212.8103539 -0.212810E+03 0.318E-02 0.93 0.0 T 2 -212.8103534 0.510367E-06 0.310E-02 0.93 1.0 T 3 -212.8103575 -0.415227E-05 0.175E-02 0.93 1.0 T 4 -212.8103571 0.372254E-06 0.125E-02 0.93 1.0 T 5 -212.8103584 -0.121612E-05 0.209E-03 0.93 4.3 T 6 -212.8103584 -0.623452E-07 0.125E-03 0.93 7.3 T 7 -212.8103584 -0.957772E-08 0.462E-04 0.93 19.6 T 8 -212.8103584 -0.214612E-08 0.236E-04 0.93 38.4 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734342 Eh change -0.3310009E-04 Eh gradient norm : 0.0016658 Eh/α predicted -0.1920898E-04 ( -41.97%) displ. norm : 0.3341147 α lambda 0.1728805E-04 maximum displ.: 0.1789907 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -212.8094587 -0.212809E+03 0.321E-02 0.93 0.0 T 2 -212.8094581 0.560603E-06 0.315E-02 0.93 1.0 T 3 -212.8094626 -0.445530E-05 0.177E-02 0.93 1.0 T 4 -212.8094622 0.382466E-06 0.127E-02 0.93 1.0 T 5 -212.8094635 -0.126483E-05 0.216E-03 0.93 4.2 T 6 -212.8094635 -0.679690E-07 0.128E-03 0.93 7.1 T 7 -212.8094636 -0.102203E-07 0.469E-04 0.93 19.3 T 8 -212.8094636 -0.224657E-08 0.237E-04 0.93 38.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734228 Eh change 0.1140339E-04 Eh gradient norm : 0.0045450 Eh/α predicted 0.9070715E-05 ( -20.46%) displ. norm : 0.0852194 α lambda -0.2881555E-04 maximum displ.: 0.0401306 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -212.8103675 -0.212810E+03 0.112E-02 0.93 0.0 T 2 -212.8103679 -0.397442E-06 0.116E-02 0.93 1.0 T 3 -212.8103687 -0.782674E-06 0.518E-03 0.93 1.7 T 4 -212.8103686 0.879129E-07 0.386E-03 0.93 2.3 T 5 -212.8103688 -0.149501E-06 0.101E-03 0.93 9.0 T 6 -212.8103688 -0.135417E-07 0.470E-04 0.93 19.2 T 7 -212.8103688 -0.225185E-08 0.202E-04 0.93 44.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734445 Eh change -0.2164302E-04 Eh gradient norm : 0.0025398 Eh/α predicted -0.1451421E-04 ( -32.94%) displ. norm : 0.0504849 α lambda -0.2627332E-04 maximum displ.: 0.0227781 α in ANC's #10, #8, #12, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -212.8109497 -0.212811E+03 0.105E-02 0.93 0.0 T 2 -212.8109504 -0.745024E-06 0.105E-02 0.93 1.0 T 3 -212.8109514 -0.962944E-06 0.502E-03 0.93 1.8 T 4 -212.8109513 0.940444E-07 0.328E-03 0.93 2.8 T 5 -212.8109515 -0.161873E-06 0.127E-03 0.93 7.1 T 6 -212.8109515 -0.169049E-07 0.519E-04 0.93 17.5 T 7 -212.8109515 -0.353532E-08 0.218E-04 0.93 41.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734611 Eh change -0.1658390E-04 Eh gradient norm : 0.0005084 Eh/α predicted -0.1317364E-04 ( -20.56%) displ. norm : 0.1127130 α lambda -0.1223039E-04 maximum displ.: 0.0608246 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.3992974 α energy gain -0.1088164E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9810557624083855E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010084 0.010136 0.010184 0.010228 0.010279 0.010321 0.010413 0.010496 0.010575 0.010656 Highest eigenvalues 2.200070 2.214925 2.347228 2.347282 2.347340 2.348326 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -212.8117699 -0.212812E+03 0.119E-02 0.93 0.0 T 2 -212.8117702 -0.324699E-06 0.752E-03 0.93 1.2 T 3 -212.8117699 0.339235E-06 0.736E-03 0.93 1.2 T 4 -212.8117703 -0.418117E-06 0.354E-03 0.93 2.6 T 5 -212.8117705 -0.176951E-06 0.893E-04 0.93 10.1 T 6 -212.8117705 -0.617979E-08 0.320E-04 0.93 28.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734744 Eh change -0.1331680E-04 Eh gradient norm : 0.0018035 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0272840 α lambda -0.8030078E-05 maximum displ.: 0.0152600 α in ANC's #2, #8, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -212.8107838 -0.212811E+03 0.467E-03 0.93 0.0 T 2 -212.8107839 -0.121840E-06 0.402E-03 0.93 2.2 T 3 -212.8107840 -0.115605E-06 0.319E-03 0.93 2.8 T 4 -212.8107840 -0.136430E-07 0.147E-03 0.93 6.2 T 5 -212.8107841 -0.443712E-07 0.686E-04 0.93 13.2 T 6 -212.8107841 -0.489820E-08 0.180E-04 0.93 50.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734829 Eh change -0.8502049E-05 Eh gradient norm : 0.0004953 Eh/α predicted -0.4147331E-05 ( -51.22%) displ. norm : 0.0556770 α lambda -0.7683832E-05 maximum displ.: 0.0305591 α in ANC's #2, #8, #10, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -212.8102940 -0.212810E+03 0.780E-03 0.93 0.0 T 2 -212.8102942 -0.190133E-06 0.627E-03 0.93 1.4 T 3 -212.8102944 -0.239980E-06 0.465E-03 0.93 1.9 T 4 -212.8102945 -0.577466E-07 0.337E-03 0.93 2.7 T 5 -212.8102946 -0.698797E-07 0.793E-04 0.93 11.4 T 6 -212.8102946 -0.816090E-08 0.369E-04 0.93 24.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9734911 Eh change -0.8183802E-05 Eh gradient norm : 0.0012400 Eh/α predicted -0.3856883E-05 ( -52.87%) displ. norm : 0.1439567 α lambda -0.1689147E-04 maximum displ.: 0.0751806 α in ANC's #2, #8, #10, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -212.8095997 -0.212810E+03 0.199E-02 0.93 0.0 T 2 -212.8096004 -0.685209E-06 0.172E-02 0.93 1.0 T 3 -212.8096013 -0.931873E-06 0.104E-02 0.93 1.0 T 4 -212.8096013 -0.119174E-07 0.718E-03 0.93 1.3 T 5 -212.8096016 -0.278437E-06 0.142E-03 0.93 6.4 T 6 -212.8096016 -0.196109E-07 0.788E-04 0.93 11.5 T 7 -212.8096016 -0.449967E-08 0.325E-04 0.93 27.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735007 Eh change -0.9667203E-05 Eh gradient norm : 0.0030321 Eh/α predicted -0.8526259E-05 ( -11.80%) displ. norm : 0.0659153 α lambda -0.1564577E-04 maximum displ.: 0.0355549 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -212.8097231 -0.212810E+03 0.887E-03 0.93 0.0 T 2 -212.8097232 -0.125960E-07 0.792E-03 0.93 1.1 T 3 -212.8097233 -0.179009E-06 0.507E-03 0.93 1.8 T 4 -212.8097234 -0.395867E-07 0.391E-03 0.93 2.3 T 5 -212.8097234 -0.552433E-07 0.476E-04 0.93 19.0 T 6 -212.8097234 -0.130231E-08 0.453E-04 0.93 20.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735138 Eh change -0.1303945E-04 Eh gradient norm : 0.0024991 Eh/α predicted -0.7861814E-05 ( -39.71%) displ. norm : 0.1416157 α lambda -0.2764775E-04 maximum displ.: 0.0778418 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -212.8101962 -0.212810E+03 0.169E-02 0.93 0.0 T 2 -212.8101964 -0.239717E-06 0.132E-02 0.93 1.0 T 3 -212.8101967 -0.294211E-06 0.912E-03 0.93 1.0 T 4 -212.8101967 -0.176064E-08 0.657E-03 0.93 1.4 T 5 -212.8101969 -0.177044E-06 0.773E-04 0.93 11.7 T 6 -212.8101969 -0.466289E-08 0.446E-04 0.93 20.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735332 Eh change -0.1940841E-04 Eh gradient norm : 0.0012574 Eh/α predicted -0.1410136E-04 ( -27.34%) displ. norm : 0.1985397 α lambda -0.1462512E-04 maximum displ.: 0.1118368 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -212.8106194 -0.212811E+03 0.206E-02 0.92 0.0 T 2 -212.8106197 -0.288446E-06 0.137E-02 0.92 1.0 T 3 -212.8106194 0.316268E-06 0.136E-02 0.92 1.0 T 4 -212.8106200 -0.589773E-06 0.473E-03 0.92 1.9 T 5 -212.8106203 -0.280861E-06 0.806E-04 0.92 11.2 T 6 -212.8106203 -0.730986E-08 0.366E-04 0.92 24.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.081 sec * total energy : -209.9735481 Eh change -0.1496398E-04 Eh gradient norm : 0.0012448 Eh/α predicted -0.7442524E-05 ( -50.26%) displ. norm : 0.1273954 α lambda -0.9913511E-05 maximum displ.: 0.0751833 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -212.8108490 -0.212811E+03 0.130E-02 0.92 0.0 T 2 -212.8108491 -0.801642E-07 0.897E-03 0.92 1.0 T 3 -212.8108487 0.401022E-06 0.107E-02 0.92 1.0 T 4 -212.8108492 -0.572902E-06 0.240E-03 0.92 3.8 T 5 -212.8108494 -0.155460E-06 0.582E-04 0.92 15.6 T 6 -212.8108494 -0.128125E-08 0.322E-04 0.92 28.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735603 Eh change -0.1212913E-04 Eh gradient norm : 0.0009974 Eh/α predicted -0.4992929E-05 ( -58.84%) displ. norm : 0.1418811 α lambda -0.1120198E-04 maximum displ.: 0.0862407 α in ANC's #2, #10, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -212.8109597 -0.212811E+03 0.148E-02 0.92 0.0 T 2 -212.8109597 -0.726706E-08 0.115E-02 0.92 1.0 T 3 -212.8109597 -0.273847E-07 0.113E-02 0.92 1.0 T 4 -212.8109601 -0.402647E-06 0.292E-03 0.92 3.1 T 5 -212.8109605 -0.389190E-06 0.941E-04 0.92 9.6 T 6 -212.8109605 -0.259831E-08 0.515E-04 0.92 17.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735735 Eh change -0.1323785E-04 Eh gradient norm : 0.0008939 Eh/α predicted -0.5651393E-05 ( -57.31%) displ. norm : 0.1630239 α lambda -0.1174183E-04 maximum displ.: 0.1005869 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -212.8109178 -0.212811E+03 0.168E-02 0.92 0.0 T 2 -212.8109178 0.406883E-07 0.135E-02 0.92 1.0 T 3 -212.8109178 -0.410438E-07 0.124E-02 0.92 1.0 T 4 -212.8109183 -0.517197E-06 0.429E-03 0.92 2.1 T 5 -212.8109185 -0.131887E-06 0.761E-04 0.92 11.9 T 6 -212.8109185 -0.618391E-08 0.559E-04 0.92 16.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735868 Eh change -0.1324813E-04 Eh gradient norm : 0.0010605 Eh/α predicted -0.5943134E-05 ( -55.14%) displ. norm : 0.1494299 α lambda -0.9991953E-05 maximum displ.: 0.0938669 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -212.8107821 -0.212811E+03 0.150E-02 0.92 0.0 T 2 -212.8107821 0.361671E-07 0.115E-02 0.92 1.0 T 3 -212.8107821 -0.862657E-07 0.972E-03 0.92 1.0 T 4 -212.8107824 -0.203590E-06 0.484E-03 0.92 1.9 T 5 -212.8107826 -0.201714E-06 0.665E-04 0.92 13.6 T 6 -212.8107826 -0.615066E-08 0.384E-04 0.92 23.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9735986 Eh change -0.1183854E-04 Eh gradient norm : 0.0008295 Eh/α predicted -0.5048265E-05 ( -57.36%) displ. norm : 0.1185809 α lambda -0.7460832E-05 maximum displ.: 0.0779897 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -212.8107680 -0.212811E+03 0.119E-02 0.92 0.0 T 2 -212.8107679 0.974445E-07 0.107E-02 0.92 1.0 T 3 -212.8107681 -0.235208E-06 0.752E-03 0.92 1.2 T 4 -212.8107682 -0.766681E-07 0.454E-03 0.92 2.0 T 5 -212.8107683 -0.992185E-07 0.600E-04 0.92 15.1 T 6 -212.8107683 -0.426215E-08 0.375E-04 0.92 24.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736079 Eh change -0.9350732E-05 Eh gradient norm : 0.0004693 Eh/α predicted -0.3755611E-05 ( -59.84%) displ. norm : 0.0972012 α lambda -0.6643314E-05 maximum displ.: 0.0665378 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -212.8107638 -0.212811E+03 0.939E-03 0.92 0.0 T 2 -212.8107638 0.472768E-07 0.728E-03 0.92 1.2 T 3 -212.8107638 -0.307733E-08 0.657E-03 0.92 1.4 T 4 -212.8107639 -0.156482E-06 0.373E-03 0.92 2.4 T 5 -212.8107640 -0.837747E-07 0.461E-04 0.92 19.7 T 6 -212.8107640 -0.236156E-08 0.279E-04 0.92 32.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736165 Eh change -0.8547972E-05 Eh gradient norm : 0.0004363 Eh/α predicted -0.3338105E-05 ( -60.95%) displ. norm : 0.1017214 α lambda -0.7599753E-05 maximum displ.: 0.0693988 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -212.8107599 -0.212811E+03 0.978E-03 0.92 0.0 T 2 -212.8107597 0.260641E-06 0.843E-03 0.92 1.1 T 3 -212.8107598 -0.152327E-06 0.761E-03 0.92 1.2 T 4 -212.8107600 -0.198605E-06 0.240E-03 0.92 3.8 T 5 -212.8107602 -0.167392E-06 0.648E-04 0.92 14.0 T 6 -212.8107602 -0.551432E-08 0.230E-04 0.92 39.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736264 Eh change -0.9941931E-05 Eh gradient norm : 0.0006840 Eh/α predicted -0.3821935E-05 ( -61.56%) displ. norm : 0.1320097 α lambda -0.9755536E-05 maximum displ.: 0.0881160 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -212.8107354 -0.212811E+03 0.128E-02 0.92 0.0 T 2 -212.8107352 0.145336E-06 0.887E-03 0.92 1.0 T 3 -212.8107340 0.124924E-05 0.127E-02 0.92 1.0 T 4 -212.8107354 -0.143949E-05 0.178E-03 0.92 5.1 T 5 -212.8107356 -0.214801E-06 0.602E-04 0.92 15.0 T 6 -212.8107356 -0.458459E-08 0.248E-04 0.92 36.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736391 Eh change -0.1268324E-04 Eh gradient norm : 0.0008154 Eh/α predicted -0.4916374E-05 ( -61.24%) displ. norm : 0.1625907 α lambda -0.1093084E-04 maximum displ.: 0.1077797 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -212.8106986 -0.212811E+03 0.156E-02 0.92 0.0 T 2 -212.8106985 0.433714E-07 0.101E-02 0.92 1.0 T 3 -212.8106966 0.190694E-05 0.134E-02 0.92 1.0 T 4 -212.8106988 -0.214076E-05 0.331E-03 0.92 2.7 T 5 -212.8106989 -0.151610E-06 0.591E-04 0.92 15.3 T 6 -212.8106989 -0.567891E-08 0.380E-04 0.92 23.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736531 Eh change -0.1402881E-04 Eh gradient norm : 0.0006986 Eh/α predicted -0.5532286E-05 ( -60.56%) displ. norm : 0.1715214 α lambda -0.1049252E-04 maximum displ.: 0.1141956 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -212.8107284 -0.212811E+03 0.161E-02 0.92 0.0 T 2 -212.8107284 -0.384122E-07 0.107E-02 0.92 1.0 T 3 -212.8107279 0.506954E-06 0.112E-02 0.92 1.0 T 4 -212.8107285 -0.640005E-06 0.476E-03 0.92 1.9 T 5 -212.8107287 -0.149530E-06 0.493E-04 0.92 18.4 T 6 -212.8107287 -0.375772E-08 0.402E-04 0.92 22.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736666 Eh change -0.1345668E-04 Eh gradient norm : 0.0005263 Eh/α predicted -0.5315989E-05 ( -60.50%) displ. norm : 0.1689188 α lambda -0.9944069E-05 maximum displ.: 0.1131926 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -212.8108207 -0.212811E+03 0.156E-02 0.92 0.0 T 2 -212.8108208 -0.573138E-07 0.108E-02 0.92 1.0 T 3 -212.8108206 0.197160E-06 0.105E-02 0.92 1.0 T 4 -212.8108208 -0.250952E-06 0.520E-03 0.92 1.7 T 5 -212.8108210 -0.194635E-06 0.417E-04 0.92 21.7 T 6 -212.8108210 -0.151979E-08 0.386E-04 0.92 23.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736798 Eh change -0.1323332E-04 Eh gradient norm : 0.0004013 Eh/α predicted -0.5036525E-05 ( -61.94%) displ. norm : 0.1837260 α lambda -0.1103217E-04 maximum displ.: 0.1235997 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -212.8108564 -0.212811E+03 0.169E-02 0.92 0.0 T 2 -212.8108564 0.342624E-07 0.123E-02 0.92 1.0 T 3 -212.8108563 0.109383E-06 0.109E-02 0.92 1.0 T 4 -212.8108565 -0.172033E-06 0.650E-03 0.92 1.4 T 5 -212.8108568 -0.279319E-06 0.494E-04 0.92 18.3 T 6 -212.8108568 -0.254835E-08 0.441E-04 0.92 20.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9736948 Eh change -0.1492332E-04 Eh gradient norm : 0.0005106 Eh/α predicted -0.5601843E-05 ( -62.46%) displ. norm : 0.2124670 α lambda -0.1303831E-04 maximum displ.: 0.1438789 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -212.8108217 -0.212811E+03 0.198E-02 0.91 0.0 T 2 -212.8108216 0.112284E-06 0.148E-02 0.91 1.0 T 3 -212.8108214 0.155112E-06 0.130E-02 0.91 1.0 T 4 -212.8108217 -0.314446E-06 0.776E-03 0.91 1.2 T 5 -212.8108221 -0.388963E-06 0.699E-04 0.91 12.9 T 6 -212.8108221 -0.462560E-08 0.476E-04 0.91 19.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737120 Eh change -0.1724889E-04 Eh gradient norm : 0.0006374 Eh/α predicted -0.6653745E-05 ( -61.43%) displ. norm : 0.2354664 α lambda -0.1386627E-04 maximum displ.: 0.1610284 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -212.8107107 -0.212811E+03 0.222E-02 0.91 0.0 T 2 -212.8107107 0.943771E-09 0.163E-02 0.91 1.0 T 3 -212.8107106 0.114407E-06 0.142E-02 0.91 1.0 T 4 -212.8107109 -0.306688E-06 0.789E-03 0.91 1.1 T 5 -212.8107113 -0.391963E-06 0.712E-04 0.91 12.7 T 6 -212.8107113 -0.634461E-08 0.581E-04 0.91 15.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737296 Eh change -0.1757693E-04 Eh gradient norm : 0.0006508 Eh/α predicted -0.7108025E-05 ( -59.56%) displ. norm : 0.2101439 α lambda -0.1139899E-04 maximum displ.: 0.1457103 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -212.8106682 -0.212811E+03 0.196E-02 0.91 0.0 T 2 -212.8106681 0.262404E-07 0.146E-02 0.91 1.0 T 3 -212.8106681 0.499165E-07 0.127E-02 0.91 1.0 T 4 -212.8106684 -0.331119E-06 0.676E-03 0.91 1.3 T 5 -212.8106687 -0.230072E-06 0.503E-04 0.91 18.0 T 6 -212.8106687 -0.412228E-08 0.349E-04 0.91 25.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737443 Eh change -0.1471166E-04 Eh gradient norm : 0.0004959 Eh/α predicted -0.5814202E-05 ( -60.48%) displ. norm : 0.1687389 α lambda -0.9171818E-05 maximum displ.: 0.1187724 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -212.8106700 -0.212811E+03 0.157E-02 0.91 0.0 T 2 -212.8106700 -0.493073E-07 0.113E-02 0.91 1.0 T 3 -212.8106699 0.100655E-06 0.103E-02 0.91 1.0 T 4 -212.8106702 -0.304826E-06 0.529E-03 0.91 1.7 T 5 -212.8106704 -0.161413E-06 0.530E-04 0.91 17.1 T 6 -212.8106704 -0.541056E-08 0.313E-04 0.91 28.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.081 sec * total energy : -209.9737567 Eh change -0.1241486E-04 Eh gradient norm : 0.0003754 Eh/α predicted -0.4646702E-05 ( -62.57%) displ. norm : 0.1585510 α lambda -0.9354219E-05 maximum displ.: 0.1121006 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -212.8106332 -0.212811E+03 0.149E-02 0.91 0.0 T 2 -212.8106332 0.206218E-07 0.112E-02 0.91 1.0 T 3 -212.8106331 0.628531E-07 0.103E-02 0.91 1.0 T 4 -212.8106335 -0.371125E-06 0.543E-03 0.91 1.7 T 5 -212.8106336 -0.151409E-06 0.680E-04 0.91 13.3 T 6 -212.8106336 -0.735659E-08 0.442E-04 0.91 20.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737695 Eh change -0.1276174E-04 Eh gradient norm : 0.0003511 Eh/α predicted -0.4731510E-05 ( -62.92%) displ. norm : 0.1741157 α lambda -0.1059536E-04 maximum displ.: 0.1229247 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -212.8105237 -0.212811E+03 0.166E-02 0.91 0.0 T 2 -212.8105236 0.847372E-07 0.120E-02 0.91 1.0 T 3 -212.8105232 0.365636E-06 0.117E-02 0.91 1.0 T 4 -212.8105240 -0.806150E-06 0.643E-03 0.91 1.4 T 5 -212.8105243 -0.221098E-06 0.805E-04 0.91 11.2 T 6 -212.8105243 -0.119171E-07 0.505E-04 0.91 17.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737835 Eh change -0.1402319E-04 Eh gradient norm : 0.0004081 Eh/α predicted -0.5374102E-05 ( -61.68%) displ. norm : 0.1790135 α lambda -0.1017412E-04 maximum displ.: 0.1266503 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -212.8104325 -0.212810E+03 0.174E-02 0.91 0.0 T 2 -212.8104323 0.173622E-06 0.128E-02 0.91 1.0 T 3 -212.8104320 0.324049E-06 0.124E-02 0.91 1.0 T 4 -212.8104328 -0.841061E-06 0.689E-03 0.91 1.3 T 5 -212.8104330 -0.217574E-06 0.807E-04 0.91 11.2 T 6 -212.8104330 -0.109887E-07 0.519E-04 0.91 17.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.080 sec * total energy : -209.9737969 Eh change -0.1340039E-04 Eh gradient norm : 0.0004562 Eh/α predicted -0.5164561E-05 ( -61.46%) displ. norm : 0.1635949 α lambda -0.8659598E-05 maximum displ.: 0.1167145 α in ANC's #2, #5, #7, ... * RMSD in coord.: 0.3054641 α energy gain -0.3358390E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9806811900502983E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010083 0.010136 0.010183 0.010221 0.010286 0.010322 0.010413 0.010497 0.010575 0.010670 Highest eigenvalues 2.199700 2.215290 2.346384 2.346475 2.347087 2.347944 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -212.8104068 -0.212810E+03 0.161E-02 0.91 0.0 T 2 -212.8104067 0.753127E-07 0.115E-02 0.91 1.0 T 3 -212.8104065 0.264408E-06 0.107E-02 0.91 1.0 T 4 -212.8104069 -0.496124E-06 0.629E-03 0.91 1.4 T 5 -212.8104071 -0.190243E-06 0.618E-04 0.91 14.6 T 6 -212.8104071 -0.511045E-08 0.404E-04 0.91 22.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9738085 Eh change -0.1158112E-04 Eh gradient norm : 0.0004106 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0203839 α lambda -0.1760739E-06 maximum displ.: 0.0123252 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -212.8105385 -0.212811E+03 0.500E-03 0.91 0.0 T 2 -212.8105386 -0.423324E-07 0.465E-03 0.91 1.9 T 3 -212.8105387 -0.808538E-07 0.197E-03 0.91 4.6 T 4 -212.8105387 0.752635E-08 0.222E-03 0.91 4.1 T 5 -212.8105387 -0.241231E-07 0.221E-04 0.91 41.0 T 6 -212.8105387 -0.520572E-09 0.156E-04 0.91 58.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -209.9738109 Eh change -0.2378699E-05 Eh gradient norm : 0.0005673 Eh/α predicted -0.1334874E-05 ( -43.88%) displ. norm : 0.0587608 α lambda -0.6553266E-05 maximum displ.: 0.0337309 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0472320 Eh -29.6385 kcal/mol total RMSD : 1.3269783 a0 0.7022 Å total power (kW/mol): -1.3192290 (step) -4.2096 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 29.458 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.806 sec ( 2.735%) ANC generation ... 0 min, 0.077 sec ( 0.262%) coordinate transformation ... 0 min, 0.009 sec ( 0.030%) single point calculation ... 0 min, 24.703 sec ( 83.857%) optimization log ... 0 min, 3.700 sec ( 12.561%) hessian update ... 0 min, 0.011 sec ( 0.039%) rational function ... 0 min, 0.050 sec ( 0.169%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.24140311975293 4.26474797145771 5.77107715233082 Mo -3.07433639131266 3.04151659577060 4.25152864987382 N -3.53504195979163 1.47538110114078 5.35948514720145 C -2.43673243278902 0.80867281636071 6.03195813568208 C -1.41108208049327 1.85614198437766 6.45025467315580 N -1.22542501414549 2.91069194783776 5.42545811970081 C -0.95791871231401 4.19496519242557 6.11643463568342 C -2.26799927294234 4.70124414897365 6.72922395091113 C -0.07295429091791 2.59574675386928 4.54989015598758 C -0.46859084994201 1.47739655461978 3.58421290929821 N -1.85269628413610 1.77075156449626 3.33457502371237 H -2.25480461345198 5.79475004052550 6.82188526811534 H -2.46913753053433 4.27973069948848 7.72536532657286 H -0.62780904791788 4.91652263631308 5.36454944260432 H -0.17057220736222 4.06926766609562 6.86624818263055 H -0.33275460094074 0.47967154617628 4.02275772329739 H 0.12512328393283 1.53492865400599 2.66330383504353 H 0.80371208273366 2.33039618871415 5.14903079239457 H 0.15232667748851 3.49181022263017 3.96524392294762 H -2.79087529262563 0.29555518231947 6.93356374464239 H -2.00565094679171 0.04815364130810 5.36461426703024 H -1.78197049451323 2.32792664434341 7.36227132626262 H -0.45263495697869 1.37856547550614 6.67490425567433 C -10.60378916125863 -0.38330444988795 6.19967989442085 C -9.88948541279632 0.88972595023168 6.59318292849527 O -10.35495935348762 1.99183547759897 6.36910278444353 N -8.70609140146602 0.66999413462882 7.22974453640995 C -7.84654949566295 1.59353615849153 7.81494113016908 C -6.67951087114487 1.10435024219651 8.40621125237966 C -5.80703866112442 1.95904119452080 9.04682225328981 C -6.11064970552614 3.30632098732841 9.11044317361181 F -5.23243597783972 4.13846541353950 9.72312710398572 C -7.25057754392882 3.82987045907143 8.51240028228752 C -7.53733815055009 5.29492122785537 8.57403467626381 O -7.62119064554735 5.90334810874129 9.61419144711381 C -7.69147196908033 5.94862532856091 7.21149353933479 C -6.72678576146933 5.35272514244370 6.23105889212326 C -7.14878219348831 4.82605728780164 5.00486298505767 C -6.24378455156894 4.17527037752009 4.19199652127694 N -4.97048049305670 4.02143142047361 4.53536010751401 C -4.53677667250871 4.58203729130013 5.69403884473203 C -5.38604361473174 5.26731470554741 6.56439796514419 C -8.11207711883422 2.95972135407090 7.85551381738905 C -1.81652901931662 -5.23820062880139 7.30827409834187 C -2.33351334910247 -4.62755175718950 6.02886479438373 O -3.10579914644299 -3.68974249873239 6.00426761565887 N -1.82862314494433 -5.23340786639707 4.91501377849310 C -2.07948301465996 -4.96963594178423 3.56822476651970 C -1.36030628610875 -5.69715934994968 2.61617882592057 C -1.56840699135600 -5.48752891233158 1.26784618288969 C -2.48506997007053 -4.53365661064454 0.86524695776856 F -2.69363723470269 -4.35736775619538 -0.46184253229906 C -3.21754798433697 -3.79173492400250 1.78629476424590 C -4.24081687960001 -2.78807656056930 1.37777030816399 O -5.34414961397699 -2.77541080778422 1.86994185677560 C -3.78648365369017 -1.74246801650809 0.36691208635704 C -3.77453600858159 -0.43385736531896 1.10447085967626 C -4.93854218730165 0.34237892270693 1.19280425689518 C -4.94609267048398 1.47823407923222 1.97236677888574 N -3.87189111269364 1.87547941591946 2.64877568927994 C -2.72186048791341 1.15313494585109 2.53661158681810 C -2.63993402694177 -0.01744383182198 1.77385254306487 C -3.01362987641773 -4.03117290123031 3.14192655054158 C -6.72890889647553 -5.79567579285150 13.43321819280946 C -6.46473279684592 -6.28755866886238 12.03055626182618 O -6.08091848162157 -7.40821710112480 11.77250819571336 N -6.69948562196266 -5.32101712977141 11.08726505895088 C -6.57565170048664 -5.39646466805327 9.70233203136619 C -6.21280032774147 -6.56702454149901 9.03410226670183 C -6.11480204186205 -6.57205183718263 7.65570862656322 C -6.34617052955742 -5.41408046078110 6.93780254641960 F -6.25104371979607 -5.47776436555267 5.58990902938240 C -6.70245861445878 -4.22407933675409 7.57169817177498 C -6.93833570850599 -2.93138540126827 6.88083588938073 O -7.67503215266516 -2.09535542512190 7.37554644047606 C -6.17654609007605 -2.70260700722409 5.60327124323794 C -6.02194514184273 -1.24245645482930 5.29431818976268 C -7.07823975824148 -0.49051205311664 4.78658888126761 C -6.85627034168695 0.85297023576184 4.54093543650440 N -5.70275934537319 1.45494436138953 4.74557977373372 C -4.67712869317491 0.74863276761024 5.23750057761352 C -4.81315876883455 -0.61931490522120 5.53741485499951 C -6.82850242557376 -4.24681734663152 8.95937946197407 H -10.97293771834494 -0.29006125217145 5.18085384669422 H -9.96829189070168 -1.25808057293310 6.29209053598451 H -11.46955179120194 -0.50361154324730 6.84966450599663 H -8.38686915619167 -0.29364194382293 7.29184831067223 H -6.46872071521424 0.04710680609490 8.35937658774072 H -4.90430070743418 1.59608788976562 9.51185475157474 H -7.53689368321951 7.02429108178658 7.32782687465395 H -8.72048331425002 5.78964695965843 6.88052769748874 H -8.17988015171822 4.91080647095825 4.70282430617046 H -6.54919853087288 3.76271183059939 3.24201754876747 H -5.00661294310439 5.67605776037934 7.48807615745890 H -9.01157912779585 3.33356837523369 7.39678406423193 H -0.73811056741109 -5.10813848732812 7.37582159149106 H -2.28756758524124 -4.75180847198337 8.15791336546927 H -2.04008069324146 -6.30236435274047 7.33874248343796 H -1.17646518169062 -5.99182656984277 5.07590313273714 H -0.64123866092614 -6.43817363945823 2.93183593728799 H -1.03158145493871 -6.05415579841938 0.52384199113381 H -2.80108022390850 -1.97759647802372 -0.02825748332238 H -4.51440201883152 -1.71103834423143 -0.44516953026664 H -5.83033268959609 0.04329557751358 0.66751856273914 H -5.83154697576594 2.08966998557599 2.05797581153461 H -1.71909794115819 -0.57758531452196 1.73759728824575 H -3.58788729564334 -3.46783458305452 3.85730873081570 H -7.76077995652259 -5.46455317402822 13.52924600272664 H -6.54655626138510 -6.60348183615288 14.13609181341392 H -6.06960280898662 -4.96286514930297 13.66922289547714 H -7.01100352079906 -4.42190818646055 11.43420066530006 H -6.01723063771907 -7.46443933138740 9.59663614602351 H -5.85543311766366 -7.47501443838630 7.12592593626248 H -6.72139722628481 -3.20137578186732 4.79558743281252 H -5.19815147726244 -3.17823345934883 5.68897342054998 H -8.03360099456728 -0.94259272375209 4.57469606170102 H -7.64975833473762 1.48068294114960 4.15464445411446 H -3.98997098153922 -1.20883658455087 5.90528076458042 H -7.12016932806542 -3.33002224695488 9.45180904013852 N -2.54773556331235 4.34039844759879 3.15840737961549 N -2.05729060675573 5.17864043183346 2.45798103839073 H -2.57374254018309 5.56594216177885 1.66451820494826 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9579 N1-C8=1.4339 N1-C41=1.3359 Mo2-N1=1.9579 Mo2-N3=1.9730 Mo2-N6=2.1940 Mo2-N11=1.9870 Mo2-N40=2.1532 Mo2-C41=2.5676 Mo2-N60=2.1365 Mo2-C61=2.5751 Mo2-N120=1.7774 N3-Mo2=1.9730 N3-C4=1.4502 N3-C81=1.3592 C4-N3=1.4502 C4-C5=1.5245 C4-H20=1.0962 C4-H21=1.0998 C5-C4=1.5245 C5-N6=1.4821 C5-H22=1.0917 C5-H23=1.0942 N6-Mo2=2.1940 N6-C5=1.4821 N6-C7=1.4827 N6-C9=1.4812 C7-N6=1.4827 C7-C8=1.5324 C7-H14=1.0931 C7-H15=1.0945 C8-N1=1.4339 C8-C7=1.5324 C8-H12=1.0975 C8-H13=1.1002 C9-N6=1.4812 C9-C10=1.5296 C9-H18=1.0945 C9-H19=1.0934 C10-C9=1.5296 C10-N11=1.4367 C10-H16=1.0983 C10-H17=1.0972 N11-Mo2=1.9870 N11-C10=1.4367 N11-C61=1.3318 H12-C8=1.0975 H13-C8=1.1002 H14-C7=1.0931 H15-C7=1.0945 H16-C10=1.0983 H17-C10=1.0972 H18-C9=1.0945 H19-C9=1.0934 H20-C4=1.0962 H21-C4=1.0998 H22-C5=1.0917 H23-C5=1.0942 C24-C25=1.5118 C24-H84=1.0876 C24-H85=1.0852 C24-H86=1.0893 C25-C24=1.5118 C25-O26=1.2172 C25-N27=1.3616 O26-C25=1.2172 N27-C25=1.3616 N27-C28=1.3908 N27-H87=1.0170 C28-N27=1.3908 C28-C29=1.3967 C28-C43=1.3923 C29-C28=1.3967 C29-C30=1.3792 C29-H88=1.0791 C30-C29=1.3792 C30-C31=1.3825 C30-H89=1.0784 C31-C30=1.3825 C31-F32=1.3561 C31-C33=1.3897 F32-C31=1.3561 C33-C31=1.3897 C33-C34=1.4941 C33-C43=1.3895 C34-C33=1.4941 C34-O35=1.2079 C34-C36=1.5191 O35-C34=1.2079 C36-C34=1.5191 C36-C37=1.4990 C36-H90=1.0929 C36-H91=1.0926 C37-C36=1.4990 C37-C38=1.3996 C37-C42=1.3842 C38-C37=1.3996 C38-C39=1.3796 C38-H92=1.0778 C39-C38=1.3796 C39-N40=1.3277 C39-H93=1.0798 N40-Mo2=2.1532 N40-C39=1.3277 N40-C41=1.3583 C41-N1=1.3359 C41-Mo2=2.5676 C41-N40=1.3583 C41-C42=1.3958 C42-C37=1.3842 C42-C41=1.3958 C42-H94=1.0790 C43-C28=1.3923 C43-C33=1.3895 C43-H95=1.0767 C44-C45=1.5090 C44-H96=1.0883 C44-H97=1.0864 C44-H98=1.0878 C45-C44=1.5090 C45-O46=1.2151 C45-N47=1.3648 O46-C45=1.2151 N47-C45=1.3648 N47-C48=1.3951 N47-H99=1.0131 C48-N47=1.3951 C48-C49=1.3975 C48-C63=1.3911 C49-C48=1.3975 C49-C50=1.3803 C49-H100=1.0797 C50-C49=1.3803 C50-C51=1.3828 C50-H101=1.0783 C51-C50=1.3828 C51-F52=1.3549 C51-C53=1.3912 F52-C51=1.3549 C53-C51=1.3912 C53-C54=1.4904 C53-C63=1.3916 C54-C53=1.4904 C54-O55=1.2082 C54-C56=1.5237 O55-C54=1.2082 C56-C54=1.5237 C56-C57=1.5022 C56-H102=1.0874 C56-H103=1.0910 C57-C56=1.5022 C57-C58=1.4019 C57-C62=1.3816 C58-C57=1.4019 C58-C59=1.3777 C58-H104=1.0773 C59-C58=1.3777 C59-N60=1.3301 C59-H105=1.0795 N60-Mo2=2.1365 N60-C59=1.3301 N60-C61=1.3627 C61-Mo2=2.5751 C61-N11=1.3318 C61-N60=1.3627 C61-C62=1.3996 C62-C57=1.3816 C62-C61=1.3996 C62-H106=1.0784 C63-C48=1.3911 C63-C53=1.3916 C63-H107=1.0765 C64-C65=1.5097 C64-H108=1.0879 C64-H109=1.0862 C64-H110=1.0881 C65-C64=1.5097 C65-O66=1.2123 C65-N67=1.3708 O66-C65=1.2123 N67-C65=1.3708 N67-C68=1.3925 N67-H111=1.0128 C68-N67=1.3925 C68-C69=1.3959 C68-C83=1.3920 C69-C68=1.3959 C69-C70=1.3819 C69-H112=1.0771 C70-C69=1.3819 C70-C71=1.3820 C70-H113=1.0786 C71-C70=1.3820 C71-F72=1.3527 C71-C73=1.3946 F72-C71=1.3527 C73-C71=1.3946 C73-C74=1.4846 C73-C83=1.3936 C74-C73=1.4846 C74-O75=1.2192 C74-C76=1.5049 O75-C74=1.2192 C76-C74=1.5049 C76-C77=1.5005 C76-H114=1.0945 C76-H115=1.0912 C77-C76=1.5005 C77-C78=1.3925 C77-C82=1.3815 C78-C77=1.3925 C78-C79=1.3837 C78-H116=1.0780 C79-C78=1.3837 C79-N80=1.3171 C79-H117=1.0830 N80-C79=1.3171 N80-C81=1.3389 C81-N3=1.3592 C81-N80=1.3389 C81-C82=1.4070 C82-C77=1.3815 C82-C81=1.4070 C82-H118=1.0773 C83-C68=1.3920 C83-C73=1.3936 C83-H119=1.0808 H84-C24=1.0876 H85-C24=1.0852 H86-C24=1.0893 H87-N27=1.0170 H88-C29=1.0791 H89-C30=1.0784 H90-C36=1.0929 H91-C36=1.0926 H92-C38=1.0778 H93-C39=1.0798 H94-C42=1.0790 H95-C43=1.0767 H96-C44=1.0883 H97-C44=1.0864 H98-C44=1.0878 H99-N47=1.0131 H100-C49=1.0797 H101-C50=1.0783 H102-C56=1.0874 H103-C56=1.0910 H104-C58=1.0773 H105-C59=1.0795 H106-C62=1.0784 H107-C63=1.0765 H108-C64=1.0879 H109-C64=1.0862 H110-C64=1.0881 H111-N67=1.0128 H112-C69=1.0771 H113-C70=1.0786 H114-C76=1.0945 H115-C76=1.0912 H116-C78=1.0780 H117-C79=1.0830 H118-C82=1.0773 H119-C83=1.0808 N120-Mo2=1.7774 N120-N121=1.1974 N121-N120=1.1974 N121-H122=1.0229 H122-N121=1.0229 C H Rav=1.0867 sigma=0.0075 Rmin=1.0765 Rmax=1.1002 45 C C Rav=1.4294 sigma=0.0572 Rmin=1.3777 Rmax=1.5324 45 N H Rav=1.0165 sigma=0.0041 Rmin=1.0128 Rmax=1.0229 4 N C Rav=1.3859 sigma=0.0530 Rmin=1.3171 Rmax=1.4827 21 N N Rav=1.1974 sigma=0.0000 Rmin=1.1974 Rmax=1.1974 1 O C Rav=1.2133 sigma=0.0043 Rmin=1.2079 Rmax=1.2192 6 F C Rav=1.3546 sigma=0.0014 Rmin=1.3527 Rmax=1.3561 3 Mo C Rav=2.5714 sigma=0.0037 Rmin=2.5676 Rmax=2.5751 2 Mo N Rav=2.0256 sigma=0.1349 Rmin=1.7774 Rmax=2.1940 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.61 C41-N1-Mo2=100.74 C41-N1-C8=128.64 N3-Mo2-N1= 92.30 N6-Mo2-N1= 72.18 N6-Mo2-N3= 81.31 N11-Mo2-N1=144.12 N11-Mo2-N3= 83.98 N11-Mo2-N6= 71.98 N40-Mo2-N1= 62.50 N40-Mo2-N3= 94.68 N40-Mo2-N6=134.32 N40-Mo2-N11=153.29 C41-Mo2-N1= 30.74 C41-Mo2-N3= 91.59 C41-Mo2-N6=102.42 C41-Mo2-N11=173.30 C41-Mo2-N40= 31.93 N60-Mo2-N1=153.05 N60-Mo2-N3= 84.31 N60-Mo2-N6=133.11 N60-Mo2-N11= 62.24 N60-Mo2-N40= 91.06 N60-Mo2-C41=122.43 C61-Mo2-N1=170.65 C61-Mo2-N3= 79.85 C61-Mo2-N6=101.38 C61-Mo2-N11= 30.63 C61-Mo2-N40=122.82 C61-Mo2-C41=153.14 C61-Mo2-N60= 31.93 N120-Mo2-N1= 92.64 N120-Mo2-N3=174.05 N120-Mo2-N6= 97.06 N120-Mo2-N11= 90.08 N120-Mo2-N40= 90.54 N120-Mo2-C41= 94.35 N120-Mo2-N60= 92.76 N120-Mo2-C61= 94.92 C4-N3-Mo2=116.65 C81-N3-Mo2=124.77 C81-N3-C4=115.61 C5-C4-N3=108.72 H20-C4-N3=110.61 H20-C4-C5=108.26 H21-C4-N3=109.47 H21-C4-C5=112.20 H21-C4-H20=107.58 N6-C5-C4=112.55 H22-C5-C4=107.31 H22-C5-N6=108.22 H23-C5-C4=110.23 H23-C5-N6=110.05 H23-C5-H22=108.34 C5-N6-Mo2=107.87 C7-N6-Mo2=110.47 C7-N6-C5=108.46 C9-N6-Mo2=110.61 C9-N6-C5=110.79 C9-N6-C7=108.62 C8-C7-N6=108.56 H14-C7-N6=107.80 H14-C7-C8=108.37 H15-C7-N6=110.46 H15-C7-C8=112.27 H15-C7-H14=109.26 C7-C8-N1=102.27 H12-C8-N1=111.58 H12-C8-C7=110.65 H13-C8-N1=111.36 H13-C8-C7=113.07 H13-C8-H12=107.91 C10-C9-N6=109.11 H18-C9-N6=110.56 H18-C9-C10=112.06 H19-C9-N6=107.59 H19-C9-C10=108.35 H19-C9-H18=109.05 N11-C10-C9=102.10 H16-C10-C9=112.34 H16-C10-N11=111.96 H17-C10-C9=110.58 H17-C10-N11=111.39 H17-C10-H16=108.41 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 89.91 N3-Mo2-N1-C41=270.76 N6-Mo2-N1-C8= 9.79 N6-Mo2-N1-C41=190.64 N11-Mo2-N1-C8= 7.01 N11-Mo2-N1-C41=187.86 N40-Mo2-N1-C8=183.99 N40-Mo2-N1-C41= 4.84 C41-Mo2-N1-C8=179.15 N60-Mo2-N1-C8=171.87 N60-Mo2-N1-C41=352.72 C61-Mo2-N1-C8= 57.15 C61-Mo2-N1-C41=238.00 N120-Mo2-N1-C8=273.22 N120-Mo2-N1-C41= 94.07 C4-N3-Mo2-N1=271.67 C4-N3-Mo2-N6=343.25 C4-N3-Mo2-N11= 55.88 C4-N3-Mo2-N40=209.09 C4-N3-Mo2-C41=240.92 C4-N3-Mo2-N60=118.48 C4-N3-Mo2-C61= 86.55 C4-N3-Mo2-N120= 57.82 C81-N3-Mo2-N1=112.12 C81-N3-Mo2-N6=183.70 C81-N3-Mo2-N11=256.33 C81-N3-Mo2-N40= 49.54 C81-N3-Mo2-C41= 81.37 C81-N3-Mo2-N60=318.93 C81-N3-Mo2-C61=287.00 C81-N3-Mo2-N120=258.27 C5-C4-N3-Mo2= 35.13 C5-C4-N3-C81=196.57 H20-C4-N3-Mo2=153.86 H20-C4-N3-C81=315.31 H21-C4-N3-Mo2=272.24 H21-C4-N3-C81= 73.68 N6-C5-C4-N3=320.60 N6-C5-C4-H20=200.39 N6-C5-C4-H21= 81.83 H22-C5-C4-N3= 79.55 H22-C5-C4-H20=319.34 H22-C5-C4-H21=200.78 H23-C5-C4-N3=197.33 H23-C5-C4-H20= 77.13 H23-C5-C4-H21=318.56 C5-N6-Mo2-N1= 89.44 C5-N6-Mo2-N3=354.17 C5-N6-Mo2-N11=267.72 C5-N6-Mo2-N40= 82.23 C5-N6-Mo2-C41= 83.89 C5-N6-Mo2-N60=280.45 C5-N6-Mo2-C61=276.44 C5-N6-Mo2-N120=179.95 C7-N6-Mo2-N1=331.05 C7-N6-Mo2-N3=235.78 C7-N6-Mo2-N11=149.33 C7-N6-Mo2-N40=323.84 C7-N6-Mo2-C41=325.50 C7-N6-Mo2-N60=162.06 C7-N6-Mo2-C61=158.05 C7-N6-Mo2-N120= 61.56 C9-N6-Mo2-N1=210.75 C9-N6-Mo2-N3=115.48 C9-N6-Mo2-N11= 29.03 C9-N6-Mo2-N40=203.54 C9-N6-Mo2-C41=205.20 C9-N6-Mo2-N60= 41.76 C9-N6-Mo2-C61= 37.75 C9-N6-Mo2-N120=301.26 Mo2-N6-C5-C4= 25.94 Mo2-N6-C5-H22=267.53 Mo2-N6-C5-H23=149.31 C7-N6-C5-C4=145.62 C7-N6-C5-H22= 27.20 C7-N6-C5-H23=268.98 C9-N6-C5-C4=264.74 C9-N6-C5-H22=146.33 C9-N6-C5-H23= 28.11 C8-C7-N6-Mo2= 44.12 C8-C7-N6-C5=286.10 C8-C7-N6-C9=165.61 H14-C7-N6-Mo2=286.93 H14-C7-N6-C5=168.91 H14-C7-N6-C9= 48.42 H15-C7-N6-Mo2=167.63 H15-C7-N6-C5= 49.60 H15-C7-N6-C9=289.12 C7-C8-N1-Mo2= 11.04 C7-C8-N1-C41=189.97 H12-C8-N1-Mo2=129.34 H12-C8-N1-C41=308.27 H13-C8-N1-Mo2=250.00 H13-C8-N1-C41= 68.93 N1-C8-C7-N6=325.70 N1-C8-C7-H14= 82.52 N1-C8-C7-H15=203.29 H12-C8-C7-N6=206.73 H12-C8-C7-H14=323.55 H12-C8-C7-H15= 84.32 H13-C8-C7-N6= 85.56 H13-C8-C7-H14=202.38 H13-C8-C7-H15=323.14 C10-C9-N6-Mo2=315.19 C10-C9-N6-C5= 74.76 C10-C9-N6-C7=193.79 H18-C9-N6-Mo2=191.52 H18-C9-N6-C5=311.09 H18-C9-N6-C7= 70.12 H19-C9-N6-Mo2= 72.54 H19-C9-N6-C5=192.11 H19-C9-N6-C7=311.14 N11-C10-C9-N6= 34.77 N11-C10-C9-H18=157.55 N11-C10-C9-H19=277.91 H16-C10-C9-N6=274.67 H16-C10-C9-H18= 37.44 H16-C10-C9-H19=157.80 H17-C10-C9-N6=153.39 H17-C10-C9-H18=276.17 H17-C10-C9-H19= 36.53 CMA Distance (Angstroems) --------------------------- R(CMA): 6.2499 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 347 : : # atomic orbitals 346 : : # shells 196 : : # electrons 375 : : 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 -212.8105387 -0.212811E+03 0.100E-04 0.91 0.0 T 2 -212.8105387 0.120423E-09 0.176E-04 0.91 51.5 T 3 -212.8105387 -0.228681E-09 0.297E-05 0.91 305.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8457035 -23.0128 ... ... ... ... 182 2.0000 -0.4049526 -11.0193 183 2.0000 -0.4032888 -10.9740 184 2.0000 -0.3992403 -10.8639 185 2.0000 -0.3779717 -10.2851 186 2.0000 -0.3743082 -10.1854 187 2.0000 -0.3714663 -10.1081 188 1.0000 -0.3438945 -9.3578 (HOMO) 189 -0.3105925 -8.4517 (LUMO) 190 -0.3023925 -8.2285 191 -0.2896143 -7.8808 192 -0.2851955 -7.7606 193 -0.2776037 -7.5540 ... ... ... 346 1.4294121 38.8963 ------------------------------------------------------------- HL-Gap 0.0333020 Eh 0.9062 eV Fermi-level -0.3424501 Eh -9.3185 eV SCC (total) 0 d, 0 h, 0 min, 0.172 sec SCC setup ... 0 min, 0.004 sec ( 2.034%) Dispersion ... 0 min, 0.005 sec ( 2.844%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.017 sec ( 9.806%) iterations ... 0 min, 0.064 sec ( 37.182%) molecular gradient ... 0 min, 0.080 sec ( 46.713%) printout ... 0 min, 0.002 sec ( 1.202%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -209.973810853761 Eh :: :: total w/o Gsasa/hb -209.917348279479 Eh :: :: gradient norm 0.000567527390 Eh/a0 :: :: HOMO-LUMO gap 0.906194654539 eV :: ::.................................................:: :: SCC energy -212.810538685034 Eh :: :: -> isotropic ES 0.374559694862 Eh :: :: -> anisotropic ES -0.014164885135 Eh :: :: -> anisotropic XC 0.079605873359 Eh :: :: -> dispersion -0.188261475942 Eh :: :: -> Gsolv -0.133066796891 Eh :: :: -> Gelec -0.076604222609 Eh :: :: -> Gsasa -0.060986454154 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.825089773886 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00057 estimated CPU time 121.57 min estimated wall time 10.13 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 1.82 5.04 10.54 13.18 19.31 20.42 eigval : 28.10 29.86 31.24 33.26 35.65 40.13 eigval : 42.04 44.74 46.31 52.82 55.42 62.30 eigval : 63.69 67.82 69.39 73.54 76.12 81.68 eigval : 83.72 86.77 89.57 96.01 97.29 103.10 eigval : 109.46 111.94 119.88 123.05 125.72 128.12 eigval : 128.60 133.39 137.25 151.19 162.57 165.49 eigval : 167.39 169.91 172.33 173.90 179.08 184.16 eigval : 194.93 202.53 205.92 213.13 225.59 233.49 eigval : 242.95 250.54 253.38 254.42 266.50 272.51 eigval : 275.27 283.97 288.23 301.52 304.07 304.43 eigval : 313.89 316.14 317.40 318.12 339.74 342.28 eigval : 345.66 354.13 358.20 365.85 367.14 368.73 eigval : 370.19 372.11 376.05 379.47 390.98 399.49 eigval : 411.00 416.89 423.47 427.02 435.79 442.15 eigval : 443.31 458.94 466.38 477.23 478.78 479.38 eigval : 487.03 489.05 497.19 499.22 511.08 518.94 eigval : 520.81 524.36 533.58 540.88 543.18 547.34 eigval : 552.98 554.38 556.06 563.09 574.24 575.00 eigval : 582.20 598.11 602.73 604.24 614.05 618.12 eigval : 621.27 621.82 625.62 635.40 639.39 643.40 eigval : 644.38 650.02 655.15 660.49 668.83 680.91 eigval : 683.01 684.44 696.91 698.37 708.01 710.51 eigval : 716.21 755.79 769.35 774.94 777.95 778.51 eigval : 792.51 797.66 801.43 807.58 814.22 820.47 eigval : 826.08 828.13 831.42 837.82 840.05 852.44 eigval : 865.95 872.69 875.60 876.60 877.50 882.08 eigval : 883.64 895.44 901.36 903.07 907.88 908.09 eigval : 915.53 918.26 919.86 922.16 934.70 939.58 eigval : 949.92 972.72 975.51 975.77 978.74 984.07 eigval : 990.96 994.68 999.35 999.73 1000.40 1000.51 eigval : 1001.05 1003.30 1004.50 1012.39 1018.05 1024.60 eigval : 1032.27 1033.07 1033.75 1041.13 1049.11 1052.36 eigval : 1057.00 1073.51 1094.43 1095.42 1101.14 1105.28 eigval : 1108.83 1114.57 1118.87 1121.64 1123.31 1129.18 eigval : 1131.24 1148.46 1149.21 1152.04 1163.49 1171.12 eigval : 1171.44 1171.90 1181.39 1184.94 1186.32 1187.31 eigval : 1188.49 1188.93 1191.68 1202.94 1204.84 1206.17 eigval : 1210.61 1219.09 1222.73 1227.25 1228.80 1229.59 eigval : 1232.99 1236.59 1248.01 1259.61 1261.91 1265.70 eigval : 1270.35 1278.32 1281.25 1284.79 1286.96 1296.51 eigval : 1296.82 1300.81 1306.61 1308.11 1318.87 1330.51 eigval : 1330.89 1332.42 1336.14 1336.90 1340.52 1352.49 eigval : 1360.54 1365.02 1370.17 1371.96 1375.14 1384.48 eigval : 1398.16 1403.19 1411.39 1419.28 1421.89 1426.50 eigval : 1431.74 1432.38 1435.23 1438.14 1441.74 1446.19 eigval : 1446.99 1447.25 1452.86 1453.85 1458.05 1459.02 eigval : 1459.21 1462.35 1463.88 1466.80 1469.83 1471.19 eigval : 1475.05 1481.30 1487.55 1489.45 1542.50 1546.26 eigval : 1548.16 1567.13 1569.52 1572.29 1576.46 1580.71 eigval : 1585.05 1587.03 1588.13 1590.71 1673.88 1697.81 eigval : 1711.43 1718.88 1720.31 1728.72 1803.24 2860.46 eigval : 2865.19 2880.70 2908.07 2909.62 2920.69 2944.33 eigval : 2947.79 2949.00 2950.03 2964.89 2969.13 2974.15 eigval : 2977.70 2989.26 2994.36 3005.54 3018.55 3023.53 eigval : 3026.06 3029.73 3030.30 3033.90 3042.46 3043.51 eigval : 3058.81 3065.07 3067.89 3079.59 3081.30 3088.41 eigval : 3088.77 3097.88 3100.01 3101.14 3103.44 3109.57 eigval : 3109.72 3109.75 3113.84 3115.74 3116.67 3130.48 eigval : 3131.53 3136.58 3176.00 3311.33 3393.82 3395.22 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8457035 -23.0128 ... ... ... ... 176 2.0000 -0.4187917 -11.3959 177 2.0000 -0.4175041 -11.3609 178 2.0000 -0.4163787 -11.3302 179 2.0000 -0.4154132 -11.3040 180 2.0000 -0.4145489 -11.2804 181 2.0000 -0.4107715 -11.1777 182 2.0000 -0.4049525 -11.0193 183 2.0000 -0.4032887 -10.9740 184 2.0000 -0.3992403 -10.8639 185 2.0000 -0.3779717 -10.2851 186 2.0000 -0.3743081 -10.1854 187 2.0000 -0.3714662 -10.1081 188 1.0000 -0.3438945 -9.3578 (HOMO) 189 -0.3105925 -8.4517 (LUMO) 190 -0.3023925 -8.2285 191 -0.2896143 -7.8808 192 -0.2851954 -7.7606 193 -0.2776037 -7.5540 194 -0.2727767 -7.4226 195 -0.2702532 -7.3540 196 -0.2625985 -7.1457 197 -0.2600044 -7.0751 198 -0.2514328 -6.8418 199 -0.2482250 -6.7545 ... ... ... 346 1.4294122 38.8963 ------------------------------------------------------------- HL-Gap 0.0333019 Eh 0.9062 eV Fermi-level -0.3424501 Eh -9.3185 eV # Z covCN q C6AA α(0) 1 7 N 2.778 -0.232 26.073 7.584 2 42 Mo 7.603 0.468 366.062 39.351 3 7 N 2.698 -0.333 28.555 7.936 4 6 C 3.880 0.031 20.000 6.358 5 6 C 3.835 -0.023 20.959 6.513 6 7 N 3.539 -0.096 23.118 7.141 7 6 C 3.833 -0.019 20.884 6.502 8 6 C 3.774 0.022 20.237 6.410 9 6 C 3.828 -0.018 20.881 6.502 10 6 C 3.767 0.024 20.212 6.408 11 7 N 2.780 -0.257 26.651 7.667 12 1 H 0.924 0.084 1.942 2.180 13 1 H 0.923 0.078 2.002 2.213 14 1 H 0.924 0.106 1.733 2.059 15 1 H 0.924 0.098 1.803 2.100 16 1 H 0.923 0.077 2.006 2.215 17 1 H 0.924 0.085 1.924 2.169 18 1 H 0.924 0.098 1.807 2.102 19 1 H 0.924 0.104 1.748 2.067 20 1 H 0.924 0.069 2.092 2.262 21 1 H 0.923 0.066 2.129 2.282 22 1 H 0.924 0.099 1.796 2.096 23 1 H 0.924 0.096 1.820 2.110 24 6 C 3.757 -0.147 23.400 6.897 25 6 C 2.747 0.285 22.170 7.710 26 8 O 0.858 -0.456 22.824 6.405 27 7 N 2.697 -0.172 24.721 7.384 28 6 C 2.903 0.082 26.169 8.388 29 6 C 2.930 -0.047 29.179 8.859 30 6 C 2.915 -0.043 29.061 8.840 31 6 C 2.789 0.167 24.389 8.089 32 9 F 0.786 -0.239 11.649 4.032 33 6 C 2.968 -0.025 28.630 8.777 34 6 C 2.821 0.257 22.685 7.804 35 8 O 0.857 -0.377 21.222 6.176 36 6 C 3.811 -0.093 22.272 6.718 37 6 C 2.979 0.043 27.027 8.528 38 6 C 2.916 -0.053 29.306 8.877 39 6 C 2.883 0.075 26.333 8.413 40 7 N 2.745 -0.143 24.092 7.290 41 6 C 3.461 0.148 20.232 6.774 42 6 C 2.915 -0.055 29.373 8.887 43 6 C 2.927 -0.046 29.146 8.854 44 6 C 3.758 -0.155 23.544 6.918 45 6 C 2.746 0.283 22.209 7.716 46 8 O 0.858 -0.443 22.567 6.369 47 7 N 2.697 -0.144 24.127 7.295 48 6 C 2.901 0.078 26.263 8.403 49 6 C 2.929 -0.047 29.168 8.857 50 6 C 2.915 -0.041 29.026 8.835 51 6 C 2.786 0.165 24.427 8.096 52 9 F 0.786 -0.240 11.656 4.033 53 6 C 2.967 -0.025 28.618 8.775 54 6 C 2.829 0.255 22.719 7.810 55 8 O 0.857 -0.373 21.154 6.167 56 6 C 3.810 -0.088 22.174 6.703 57 6 C 2.987 0.049 26.893 8.507 58 6 C 2.916 -0.051 29.272 8.872 59 6 C 2.880 0.075 26.324 8.411 60 7 N 2.752 -0.167 24.603 7.367 61 6 C 3.446 0.148 20.480 6.857 62 6 C 2.913 -0.058 29.445 8.898 63 6 C 2.929 -0.037 28.926 8.820 64 6 C 3.758 -0.155 23.545 6.918 65 6 C 2.746 0.284 22.194 7.714 66 8 O 0.858 -0.435 22.400 6.346 67 7 N 2.698 -0.150 24.238 7.312 68 6 C 2.900 0.078 26.261 8.402 69 6 C 2.923 -0.038 28.937 8.821 70 6 C 2.917 -0.043 29.079 8.843 71 6 C 2.784 0.165 24.421 8.094 72 9 F 0.786 -0.234 11.588 4.021 73 6 C 2.965 -0.027 28.662 8.781 74 6 C 2.823 0.250 22.811 7.826 75 8 O 0.857 -0.414 21.960 6.283 76 6 C 3.812 -0.093 22.261 6.716 77 6 C 2.980 0.036 27.187 8.553 78 6 C 2.916 -0.058 29.447 8.899 79 6 C 2.899 0.059 26.666 8.467 80 7 N 1.873 -0.242 27.184 7.729 81 6 C 2.996 0.153 24.671 8.148 82 6 C 2.919 -0.068 29.697 8.936 83 6 C 2.937 -0.045 29.122 8.850 84 1 H 0.925 0.075 2.026 2.226 85 1 H 0.925 0.062 2.181 2.309 86 1 H 0.925 0.075 2.028 2.227 87 1 H 0.860 0.228 0.973 1.545 88 1 H 0.926 0.062 2.179 2.308 89 1 H 0.926 0.079 1.988 2.205 90 1 H 0.924 0.089 1.887 2.148 91 1 H 0.924 0.093 1.849 2.126 92 1 H 0.926 0.062 2.171 2.304 93 1 H 0.926 0.079 1.989 2.205 94 1 H 0.926 0.062 2.178 2.308 95 1 H 0.926 0.083 1.944 2.180 96 1 H 0.925 0.081 1.966 2.193 97 1 H 0.925 0.078 1.996 2.209 98 1 H 0.925 0.073 2.054 2.241 99 1 H 0.860 0.193 1.143 1.675 100 1 H 0.926 0.068 2.108 2.271 101 1 H 0.926 0.077 2.006 2.215 102 1 H 0.925 0.077 2.010 2.217 103 1 H 0.924 0.086 1.921 2.168 104 1 H 0.926 0.059 2.206 2.323 105 1 H 0.926 0.076 2.016 2.220 106 1 H 0.926 0.068 2.106 2.269 107 1 H 0.926 0.092 1.862 2.134 108 1 H 0.925 0.076 2.019 2.222 109 1 H 0.925 0.078 1.996 2.209 110 1 H 0.925 0.079 1.990 2.206 111 1 H 0.860 0.193 1.145 1.676 112 1 H 0.926 0.093 1.852 2.128 113 1 H 0.926 0.077 2.013 2.218 114 1 H 0.924 0.095 1.827 2.114 115 1 H 0.924 0.099 1.796 2.096 116 1 H 0.926 0.030 2.592 2.518 117 1 H 0.925 0.031 2.568 2.506 118 1 H 0.926 0.058 2.224 2.332 119 1 H 0.926 0.070 2.083 2.257 120 7 N 1.837 -0.145 24.922 7.398 121 7 N 1.897 -0.085 23.646 7.209 122 1 H 0.859 0.178 1.225 1.734 Mol. C6AA /au·bohr⁶ : 194363.884595 Mol. C8AA /au·bohr⁸ : 5128911.138073 Mol. α(0) /au : 692.342539 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 3.393 -- 41 C 1.246 8 C 0.991 2 Mo 0.817 2 42 Mo 6.900 -- 120 N 1.470 1 N 0.817 11 N 0.775 3 N 0.713 60 N 0.594 40 N 0.584 6 N 0.558 121 N 0.395 3 7 N 3.229 -- 81 C 1.215 4 C 0.996 2 Mo 0.713 4 6 C 3.975 -- 3 N 0.996 5 C 0.991 20 H 0.955 21 H 0.934 5 6 C 3.952 -- 4 C 0.991 23 H 0.959 22 H 0.951 6 N 0.950 6 7 N 3.567 -- 7 C 0.958 9 C 0.958 5 C 0.950 2 Mo 0.558 7 6 C 3.951 -- 8 C 0.991 15 H 0.961 6 N 0.958 14 H 0.949 8 6 C 3.969 -- 1 N 0.991 7 C 0.991 12 H 0.950 13 H 0.941 9 6 C 3.950 -- 10 C 0.992 18 H 0.959 6 N 0.958 19 H 0.949 10 6 C 3.968 -- 9 C 0.992 11 N 0.986 17 H 0.951 16 H 0.946 11 7 N 3.381 -- 61 C 1.271 10 C 0.986 2 Mo 0.775 12 1 H 0.988 -- 8 C 0.950 13 1 H 0.986 -- 8 C 0.941 14 1 H 0.988 -- 7 C 0.949 15 1 H 0.989 -- 7 C 0.961 16 1 H 0.989 -- 10 C 0.946 17 1 H 0.989 -- 10 C 0.951 18 1 H 0.989 -- 9 C 0.959 19 1 H 0.989 -- 9 C 0.949 20 1 H 0.990 -- 4 C 0.955 21 1 H 0.985 -- 4 C 0.934 22 1 H 0.990 -- 5 C 0.951 23 1 H 0.990 -- 5 C 0.959 24 6 C 3.991 -- 25 C 0.990 85 H 0.980 84 H 0.970 86 H 0.959 25 6 C 3.943 -- 26 O 1.680 27 N 1.211 24 C 0.990 26 8 O 1.993 -- 25 C 1.680 27 N 0.158 27 7 N 3.506 -- 25 C 1.211 28 C 1.100 87 H 0.887 26 O 0.158 28 6 C 3.969 -- 43 C 1.373 29 C 1.349 27 N 1.100 29 6 C 3.987 -- 30 C 1.461 28 C 1.349 88 H 0.963 33 C 0.100 30 6 C 3.986 -- 29 C 1.461 31 C 1.389 89 H 0.963 43 C 0.101 31 6 C 3.879 -- 30 C 1.389 33 C 1.355 32 F 0.946 32 9 F 1.069 -- 31 C 0.946 33 6 C 3.988 -- 43 C 1.400 31 C 1.355 34 C 0.991 29 C 0.100 34 6 C 3.910 -- 35 O 1.848 33 C 0.991 36 C 0.971 35 8 O 2.067 -- 34 C 1.848 36 6 C 3.992 -- 37 C 1.011 34 C 0.971 90 H 0.948 91 H 0.933 37 6 C 3.968 -- 42 C 1.446 38 C 1.350 36 C 1.011 38 6 C 3.967 -- 39 C 1.455 37 C 1.350 92 H 0.966 39 6 C 3.955 -- 38 C 1.455 40 N 1.365 93 H 0.944 40 7 N 3.490 -- 39 C 1.365 41 C 1.208 2 Mo 0.584 41 6 C 3.957 -- 42 C 1.289 1 N 1.246 40 N 1.208 42 6 C 3.970 -- 37 C 1.446 41 C 1.289 94 H 0.961 43 6 C 3.983 -- 33 C 1.400 28 C 1.373 95 H 0.956 30 C 0.101 44 6 C 3.989 -- 45 C 0.993 97 H 0.982 98 H 0.965 96 H 0.961 45 6 C 3.941 -- 46 O 1.683 47 N 1.200 44 C 0.993 46 8 O 2.004 -- 45 C 1.683 47 N 0.156 47 7 N 3.509 -- 45 C 1.200 48 C 1.091 99 H 0.930 46 O 0.156 48 6 C 3.969 -- 63 C 1.378 49 C 1.353 47 N 1.091 49 6 C 3.987 -- 50 C 1.458 48 C 1.353 100 H 0.964 50 6 C 3.987 -- 49 C 1.458 51 C 1.393 101 H 0.963 63 C 0.101 51 6 C 3.877 -- 50 C 1.393 53 C 1.351 52 F 0.946 52 9 F 1.072 -- 51 C 0.946 53 6 C 3.986 -- 63 C 1.394 51 C 1.351 54 C 1.000 54 6 C 3.910 -- 55 O 1.841 53 C 1.000 56 C 0.957 55 8 O 2.071 -- 54 C 1.841 56 6 C 3.990 -- 57 C 0.992 102 H 0.969 54 C 0.957 103 H 0.946 57 6 C 3.965 -- 62 C 1.459 58 C 1.336 56 C 0.992 58 6 C 3.969 -- 59 C 1.465 57 C 1.336 104 H 0.966 59 6 C 3.960 -- 58 C 1.465 60 N 1.352 105 H 0.943 60 7 N 3.483 -- 59 C 1.352 61 C 1.195 2 Mo 0.594 61 6 C 3.956 -- 62 C 1.274 11 N 1.271 60 N 1.195 62 6 C 3.969 -- 57 C 1.459 61 C 1.274 106 H 0.961 63 6 C 3.982 -- 53 C 1.394 48 C 1.378 107 H 0.955 50 C 0.101 64 6 C 3.989 -- 65 C 0.991 109 H 0.982 108 H 0.965 110 H 0.963 65 6 C 3.940 -- 66 O 1.708 67 N 1.182 64 C 0.991 66 8 O 2.018 -- 65 C 1.708 67 N 0.156 67 7 N 3.501 -- 65 C 1.182 68 C 1.098 111 H 0.931 66 O 0.156 68 6 C 3.969 -- 83 C 1.375 69 C 1.353 67 N 1.098 69 6 C 3.983 -- 70 C 1.448 68 C 1.353 112 H 0.957 70 6 C 3.988 -- 69 C 1.448 71 C 1.404 113 H 0.964 71 6 C 3.879 -- 70 C 1.404 73 C 1.335 72 F 0.951 72 9 F 1.081 -- 71 C 0.951 73 6 C 3.984 -- 83 C 1.390 71 C 1.335 74 C 1.026 74 6 C 3.914 -- 75 O 1.762 73 C 1.026 76 C 0.999 75 8 O 2.043 -- 74 C 1.762 76 6 C 3.990 -- 77 C 1.005 74 C 0.999 115 H 0.937 114 H 0.916 77 6 C 3.984 -- 82 C 1.458 78 C 1.376 76 C 1.005 78 6 C 3.938 -- 79 C 1.420 77 C 1.376 116 H 0.969 79 6 C 3.980 -- 80 N 1.453 78 C 1.420 117 H 0.961 80 7 N 3.096 -- 79 C 1.453 81 C 1.292 81 6 C 3.966 -- 80 N 1.292 82 C 1.283 3 N 1.215 82 6 C 3.950 -- 77 C 1.458 81 C 1.283 118 H 0.959 83 6 C 3.985 -- 73 C 1.390 68 C 1.375 119 H 0.961 84 1 H 0.993 -- 24 C 0.970 85 1 H 0.996 -- 24 C 0.980 86 1 H 0.994 -- 24 C 0.959 87 1 H 0.947 -- 27 N 0.887 88 1 H 0.996 -- 29 C 0.963 89 1 H 0.993 -- 30 C 0.963 90 1 H 0.990 -- 36 C 0.948 91 1 H 0.991 -- 36 C 0.933 92 1 H 0.994 -- 38 C 0.966 93 1 H 0.991 -- 39 C 0.944 94 1 H 0.996 -- 42 C 0.961 95 1 H 0.993 -- 43 C 0.956 96 1 H 0.993 -- 44 C 0.961 97 1 H 0.994 -- 44 C 0.982 98 1 H 0.994 -- 44 C 0.965 99 1 H 0.962 -- 47 N 0.930 100 1 H 0.995 -- 49 C 0.964 101 1 H 0.993 -- 50 C 0.963 102 1 H 0.993 -- 56 C 0.969 103 1 H 0.991 -- 56 C 0.946 104 1 H 0.995 -- 58 C 0.966 105 1 H 0.992 -- 59 C 0.943 106 1 H 0.995 -- 62 C 0.961 107 1 H 0.992 -- 63 C 0.955 108 1 H 0.994 -- 64 C 0.965 109 1 H 0.994 -- 64 C 0.982 110 1 H 0.993 -- 64 C 0.963 111 1 H 0.962 -- 67 N 0.931 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.989 -- 76 C 0.916 115 1 H 0.990 -- 76 C 0.937 116 1 H 0.999 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.961 118 1 H 0.996 -- 82 C 0.959 119 1 H 0.995 -- 83 C 0.961 120 7 N 3.388 -- 121 N 1.747 2 Mo 1.470 121 7 N 3.078 -- 120 N 1.747 122 H 0.880 2 Mo 0.395 122 1 H 0.963 -- 121 N 0.880 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.935 1.088 9.445 full: -1.532 -0.310 9.512 24.502 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -82.717 7.452 -6.055 -12.137 -32.219 88.772 q+dip: -73.089 10.838 -15.349 -19.269 -49.883 88.438 full: -71.712 17.008 -18.791 -21.616 -50.387 90.502 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1078.9684937 center of mass at/Å : -4.7608734 -0.0203965 5.5746620 moments of inertia/u·Å² : 0.1518868E+05 0.1987075E+05 0.2783298E+05 rotational constants/cm⁻¹ : 0.1109882E-02 0.8483642E-03 0.6056711E-03 * 116 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9578648 2 42 Mo 3 7 N 1.9729669 3 7 N 4 6 C 1.4501738 4 6 C 5 6 C 1.5245074 2 42 Mo 6 7 N 2.1940145 (max) 5 6 C 6 7 N 1.4821446 6 7 N 7 6 C 1.4826889 1 7 N 8 6 C 1.4339071 7 6 C 8 6 C 1.5323644 6 7 N 9 6 C 1.4812153 9 6 C 10 6 C 1.5296302 2 42 Mo 11 7 N 1.9869708 10 6 C 11 7 N 1.4367061 8 6 C 12 1 H 1.0975042 8 6 C 13 1 H 1.1001946 7 6 C 14 1 H 1.0931373 7 6 C 15 1 H 1.0945022 10 6 C 16 1 H 1.0982843 10 6 C 17 1 H 1.0972147 9 6 C 18 1 H 1.0944974 9 6 C 19 1 H 1.0933859 4 6 C 20 1 H 1.0961751 4 6 C 21 1 H 1.0998039 5 6 C 22 1 H 1.0917479 5 6 C 23 1 H 1.0941517 25 6 C 26 8 O 1.2171785 25 6 C 27 7 N 1.3615853 27 7 N 28 6 C 1.3907543 28 6 C 29 6 C 1.3967400 29 6 C 30 6 C 1.3791618 30 6 C 31 6 C 1.3825305 31 6 C 33 6 C 1.3896745 34 6 C 35 8 O 1.2079490 37 6 C 38 6 C 1.3996488 38 6 C 39 6 C 1.3796002 2 42 Mo 40 7 N 2.1531736 39 6 C 40 7 N 1.3277306 1 7 N 41 6 C 1.3358894 40 7 N 41 6 C 1.3582764 37 6 C 42 6 C 1.3841964 41 6 C 42 6 C 1.3958456 28 6 C 43 6 C 1.3923410 33 6 C 43 6 C 1.3895471 45 6 C 46 8 O 1.2151201 45 6 C 47 7 N 1.3647858 47 7 N 48 6 C 1.3951155 48 6 C 49 6 C 1.3974610 49 6 C 50 6 C 1.3803087 50 6 C 51 6 C 1.3828340 51 6 C 53 6 C 1.3911511 54 6 C 55 8 O 1.2081956 57 6 C 58 6 C 1.4018760 58 6 C 59 6 C 1.3776582 2 42 Mo 60 7 N 2.1364817 59 6 C 60 7 N 1.3301286 11 7 N 61 6 C 1.3317818 60 7 N 61 6 C 1.3626933 57 6 C 62 6 C 1.3815911 61 6 C 62 6 C 1.3995601 48 6 C 63 6 C 1.3910693 53 6 C 63 6 C 1.3916361 65 6 C 66 8 O 1.2123439 65 6 C 67 7 N 1.3708064 67 7 N 68 6 C 1.3925039 68 6 C 69 6 C 1.3958520 69 6 C 70 6 C 1.3818822 70 6 C 71 6 C 1.3819619 71 6 C 73 6 C 1.3945852 74 6 C 75 8 O 1.2191827 77 6 C 78 6 C 1.3924684 78 6 C 79 6 C 1.3836766 79 6 C 80 7 N 1.3171333 3 7 N 81 6 C 1.3591931 80 7 N 81 6 C 1.3389476 77 6 C 82 6 C 1.3815087 81 6 C 82 6 C 1.4070302 68 6 C 83 6 C 1.3919775 73 6 C 83 6 C 1.3935795 24 6 C 84 1 H 1.0876450 24 6 C 85 1 H 1.0851866 24 6 C 86 1 H 1.0892653 27 7 N 87 1 H 1.0170322 29 6 C 88 1 H 1.0790690 30 6 C 89 1 H 1.0783906 36 6 C 90 1 H 1.0929249 36 6 C 91 1 H 1.0925553 38 6 C 92 1 H 1.0777630 39 6 C 93 1 H 1.0797882 42 6 C 94 1 H 1.0789903 43 6 C 95 1 H 1.0767073 44 6 C 96 1 H 1.0883315 44 6 C 97 1 H 1.0864353 44 6 C 98 1 H 1.0878181 47 7 N 99 1 H 1.0131113 49 6 C 100 1 H 1.0797222 50 6 C 101 1 H 1.0783275 56 6 C 102 1 H 1.0874118 56 6 C 103 1 H 1.0910223 58 6 C 104 1 H 1.0773423 59 6 C 105 1 H 1.0794500 62 6 C 106 1 H 1.0784305 63 6 C 107 1 H 1.0765192 64 6 C 108 1 H 1.0879438 64 6 C 109 1 H 1.0862019 64 6 C 110 1 H 1.0880977 67 7 N 111 1 H 1.0128202 (min) 69 6 C 112 1 H 1.0770540 70 6 C 113 1 H 1.0785563 76 6 C 114 1 H 1.0945257 76 6 C 115 1 H 1.0912477 78 6 C 116 1 H 1.0779568 79 6 C 117 1 H 1.0829900 82 6 C 118 1 H 1.0772648 83 6 C 119 1 H 1.0807728 2 42 Mo 120 7 N 1.7774468 120 7 N 121 7 N 1.1974069 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0867179 1.1001946 1.0765192 6 C 6 C 33 1.4022865 1.5323644 1.3776582 1 H 7 N 3 1.0143212 1.0170322 1.0128202 6 C 7 N 21 1.3859124 1.4826889 1.3171333 7 N 7 N 1 1.1974069 1.1974069 1.1974069 6 C 8 O 6 1.2133283 1.2191827 1.2079490 7 N 42 Mo 7 2.0255599 2.1940145 1.7774468 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 1.82 5.04 10.54 13.18 19.31 20.42 eigval : 28.10 29.86 31.24 33.26 35.65 40.13 eigval : 42.04 44.74 46.31 52.82 55.42 62.30 eigval : 63.69 67.82 69.39 73.54 76.12 81.68 eigval : 83.72 86.77 89.57 96.01 97.29 103.10 eigval : 109.46 111.94 119.88 123.05 125.72 128.12 eigval : 128.60 133.39 137.25 151.19 162.57 165.49 eigval : 167.39 169.91 172.33 173.90 179.08 184.16 eigval : 194.93 202.53 205.92 213.13 225.59 233.49 eigval : 242.95 250.54 253.38 254.42 266.50 272.51 eigval : 275.27 283.97 288.23 301.52 304.07 304.43 eigval : 313.89 316.14 317.40 318.12 339.74 342.28 eigval : 345.66 354.13 358.20 365.85 367.14 368.73 eigval : 370.19 372.11 376.05 379.47 390.98 399.49 eigval : 411.00 416.89 423.47 427.02 435.79 442.15 eigval : 443.31 458.94 466.38 477.23 478.78 479.38 eigval : 487.03 489.05 497.19 499.22 511.08 518.94 eigval : 520.81 524.36 533.58 540.88 543.18 547.34 eigval : 552.98 554.38 556.06 563.09 574.24 575.00 eigval : 582.20 598.11 602.73 604.24 614.05 618.12 eigval : 621.27 621.82 625.62 635.40 639.39 643.40 eigval : 644.38 650.02 655.15 660.49 668.83 680.91 eigval : 683.01 684.44 696.91 698.37 708.01 710.51 eigval : 716.21 755.79 769.35 774.94 777.95 778.51 eigval : 792.51 797.66 801.43 807.58 814.22 820.47 eigval : 826.08 828.13 831.42 837.82 840.05 852.44 eigval : 865.95 872.69 875.60 876.60 877.50 882.08 eigval : 883.64 895.44 901.36 903.07 907.88 908.09 eigval : 915.53 918.26 919.86 922.16 934.70 939.58 eigval : 949.92 972.72 975.51 975.77 978.74 984.07 eigval : 990.96 994.68 999.35 999.73 1000.40 1000.51 eigval : 1001.05 1003.30 1004.50 1012.39 1018.05 1024.60 eigval : 1032.27 1033.07 1033.75 1041.13 1049.11 1052.36 eigval : 1057.00 1073.51 1094.43 1095.42 1101.14 1105.28 eigval : 1108.83 1114.57 1118.87 1121.64 1123.31 1129.18 eigval : 1131.24 1148.46 1149.21 1152.04 1163.49 1171.12 eigval : 1171.44 1171.90 1181.39 1184.94 1186.32 1187.31 eigval : 1188.49 1188.93 1191.68 1202.94 1204.84 1206.17 eigval : 1210.61 1219.09 1222.73 1227.25 1228.80 1229.59 eigval : 1232.99 1236.59 1248.01 1259.61 1261.91 1265.70 eigval : 1270.35 1278.32 1281.25 1284.79 1286.96 1296.51 eigval : 1296.82 1300.81 1306.61 1308.11 1318.87 1330.51 eigval : 1330.89 1332.42 1336.14 1336.90 1340.52 1352.49 eigval : 1360.54 1365.02 1370.17 1371.96 1375.14 1384.48 eigval : 1398.16 1403.19 1411.39 1419.28 1421.89 1426.50 eigval : 1431.74 1432.38 1435.23 1438.14 1441.74 1446.19 eigval : 1446.99 1447.25 1452.86 1453.85 1458.05 1459.02 eigval : 1459.21 1462.35 1463.88 1466.80 1469.83 1471.19 eigval : 1475.05 1481.30 1487.55 1489.45 1542.50 1546.26 eigval : 1548.16 1567.13 1569.52 1572.29 1576.46 1580.71 eigval : 1585.05 1587.03 1588.13 1590.71 1673.88 1697.81 eigval : 1711.43 1718.88 1720.31 1728.72 1803.24 2860.46 eigval : 2865.19 2880.70 2908.07 2909.62 2920.69 2944.33 eigval : 2947.79 2949.00 2950.03 2964.89 2969.13 2974.15 eigval : 2977.70 2989.26 2994.36 3005.54 3018.55 3023.53 eigval : 3026.06 3029.73 3030.30 3033.90 3042.46 3043.51 eigval : 3058.81 3065.07 3067.89 3079.59 3081.30 3088.41 eigval : 3088.77 3097.88 3100.01 3101.14 3103.44 3109.57 eigval : 3109.72 3109.75 3113.84 3115.74 3116.67 3130.48 eigval : 3131.53 3136.58 3176.00 3311.33 3393.82 3395.22 reduced masses (amu) 1: 17.10 2: 13.83 3: 21.90 4: 14.53 5: 16.59 6: 24.08 7: 12.71 8: 16.35 9: 13.22 10: 13.69 11: 12.99 12: 11.74 13: 14.01 14: 10.20 15: 13.01 16: 13.91 17: 12.80 18: 14.66 19: 13.75 20: 14.22 21: 13.34 22: 12.66 23: 14.26 24: 14.62 25: 14.18 26: 14.03 27: 14.15 28: 13.22 29: 14.13 30: 11.66 31: 14.77 32: 12.70 33: 13.53 34: 14.69 35: 13.47 36: 13.56 37: 13.54 38: 11.64 39: 12.08 40: 13.00 41: 2.46 42: 1.68 43: 11.60 44: 14.47 45: 12.45 46: 13.49 47: 12.54 48: 14.56 49: 13.37 50: 14.46 51: 13.52 52: 13.98 53: 13.38 54: 10.93 55: 13.62 56: 11.50 57: 12.02 58: 15.31 59: 14.27 60: 13.73 61: 11.83 62: 17.34 63: 15.20 64: 13.68 65: 18.56 66: 30.57 67: 18.86 68: 14.90 69: 16.13 70: 19.75 71: 13.75 72: 13.18 73: 8.99 74: 12.75 75: 15.16 76: 13.62 77: 13.47 78: 14.48 79: 12.42 80: 15.52 81: 11.11 82: 11.47 83: 11.64 84: 11.43 85: 12.05 86: 11.95 87: 10.95 88: 12.36 89: 13.98 90: 10.99 91: 11.83 92: 13.26 93: 10.38 94: 10.22 95: 13.27 96: 10.82 97: 11.19 98: 11.49 99: 20.46 100: 12.14 101: 12.47 102: 18.64 103: 11.62 104: 11.73 105: 12.42 106: 12.52 107: 11.21 108: 11.69 109: 11.58 110: 11.70 111: 10.53 112: 12.87 113: 11.21 114: 11.39 115: 10.05 116: 9.92 117: 9.93 118: 10.04 119: 12.29 120: 11.05 121: 11.26 122: 12.45 123: 11.30 124: 12.89 125: 4.01 126: 18.80 127: 20.86 128: 3.52 129: 11.69 130: 11.83 131: 11.87 132: 13.22 133: 14.31 134: 12.31 135: 11.90 136: 11.61 137: 11.40 138: 11.72 139: 12.05 140: 11.91 141: 11.40 142: 11.15 143: 3.11 144: 11.13 145: 10.65 146: 9.49 147: 12.88 148: 12.55 149: 12.51 150: 8.78 151: 7.57 152: 5.83 153: 8.03 154: 6.42 155: 8.15 156: 8.27 157: 5.11 158: 5.17 159: 5.42 160: 8.22 161: 4.07 162: 3.94 163: 3.47 164: 3.29 165: 3.74 166: 3.60 167: 5.59 168: 6.66 169: 3.60 170: 3.71 171: 9.90 172: 7.99 173: 3.55 174: 3.61 175: 8.33 176: 10.30 177: 4.78 178: 3.60 179: 11.41 180: 8.29 181: 7.42 182: 11.73 183: 11.23 184: 11.31 185: 8.76 186: 8.86 187: 11.53 188: 11.52 189: 6.33 190: 5.76 191: 6.50 192: 5.91 193: 7.09 194: 8.05 195: 10.85 196: 6.29 197: 7.28 198: 6.31 199: 7.97 200: 8.12 201: 7.95 202: 6.91 203: 8.66 204: 6.48 205: 7.71 206: 9.95 207: 5.58 208: 3.65 209: 7.15 210: 7.68 211: 3.09 212: 8.32 213: 7.69 214: 6.78 215: 6.84 216: 6.40 217: 4.70 218: 5.61 219: 3.34 220: 4.27 221: 4.46 222: 6.27 223: 7.46 224: 6.96 225: 5.90 226: 5.02 227: 7.03 228: 6.06 229: 5.60 230: 5.87 231: 6.37 232: 7.10 233: 5.38 234: 4.04 235: 5.83 236: 4.92 237: 5.02 238: 5.11 239: 5.27 240: 4.13 241: 5.93 242: 5.13 243: 4.53 244: 6.21 245: 4.40 246: 9.67 247: 4.07 248: 9.50 249: 7.79 250: 4.58 251: 4.51 252: 10.04 253: 7.64 254: 7.42 255: 8.66 256: 11.54 257: 4.58 258: 11.90 259: 11.62 260: 11.54 261: 10.08 262: 10.31 263: 10.21 264: 3.18 265: 3.63 266: 10.49 267: 3.23 268: 3.32 269: 3.96 270: 10.84 271: 10.28 272: 8.97 273: 2.15 274: 4.66 275: 10.24 276: 9.67 277: 7.98 278: 8.54 279: 2.42 280: 2.82 281: 7.66 282: 2.57 283: 2.26 284: 2.23 285: 8.06 286: 2.95 287: 3.12 288: 1.57 289: 1.61 290: 1.75 291: 2.39 292: 10.00 293: 10.09 294: 10.00 295: 2.19 296: 11.42 297: 2.24 298: 11.22 299: 12.07 300: 12.04 301: 11.64 302: 11.69 303: 11.66 304: 11.66 305: 11.74 306: 11.87 307: 11.60 308: 11.63 309: 11.88 310: 11.60 311: 13.34 312: 13.24 313: 13.23 314: 13.41 315: 13.21 316: 13.48 317: 13.85 318: 1.85 319: 1.84 320: 1.90 321: 1.59 322: 1.53 323: 1.60 324: 1.73 325: 1.76 326: 1.78 327: 1.75 328: 1.80 329: 1.98 330: 1.73 331: 1.49 332: 1.72 333: 1.72 334: 1.70 335: 1.83 336: 1.86 337: 1.92 338: 1.51 339: 1.57 340: 1.78 341: 1.50 342: 1.77 343: 1.86 344: 1.74 345: 1.74 346: 1.81 347: 1.83 348: 1.80 349: 1.82 350: 1.80 351: 1.84 352: 1.85 353: 1.84 354: 1.88 355: 1.86 356: 1.83 357: 1.87 358: 1.83 359: 1.86 360: 1.87 361: 1.84 362: 1.84 363: 1.79 364: 1.85 365: 1.83 366: 1.83 IR intensities (km·mol⁻¹) 1: 0.12 2: 0.47 3: 2.00 4: 2.65 5: 2.23 6: 0.61 7: 12.84 8: 0.94 9: 0.23 10: 0.21 11: 0.04 12: 12.91 13: 23.35 14: 8.55 15: 5.14 16: 11.92 17: 3.39 18: 5.22 19: 15.66 20: 1.07 21: 1.67 22: 3.91 23: 4.58 24: 2.24 25: 1.47 26: 17.31 27: 18.25 28: 6.78 29: 30.51 30: 3.30 31: 4.82 32: 4.95 33: 1.91 34: 0.52 35: 2.53 36: 3.91 37: 3.00 38: 10.39 39: 1.91 40: 2.57 41: 2.12 42: 0.36 43: 4.29 44: 1.62 45: 6.04 46: 0.79 47: 5.35 48: 17.32 49: 12.33 50: 3.34 51: 0.85 52: 3.74 53: 1.41 54: 2.29 55: 5.10 56: 1.19 57: 1.99 58: 2.70 59: 0.40 60: 14.47 61: 13.10 62: 0.76 63: 5.33 64: 10.21 65: 3.37 66: 3.75 67: 14.79 68: 0.68 69: 32.44 70: 8.75 71: 29.68 72: 6.98 73:138.16 74: 0.50 75: 1.86 76: 10.76 77: 2.60 78: 7.81 79: 9.60 80: 0.73 81: 4.38 82: 4.76 83: 1.91 84: 1.35 85: 3.89 86: 2.40 87: 1.00 88: 9.17 89: 6.09 90: 5.32 91: 7.08 92: 8.82 93: 1.80 94: 8.69 95: 28.34 96: 4.66 97: 12.55 98: 12.26 99: 77.73 100: 61.19 101: 12.30 102: 45.44 103: 25.37 104: 33.12 105: 14.51 106: 52.37 107: 3.16 108: 4.88 109: 3.20 110: 6.78 111: 5.07 112: 17.28 113: 9.70 114: 0.31 115: 7.55 116: 44.71 117: 25.20 118: 26.65 119: 9.58 120: 14.33 121: 12.89 122: 16.50 123: 5.19 124: 42.28 125:100.03 126: 2.23 127: 20.62 128: 57.84 129: 13.73 130: 9.37 131: 0.44 132: 12.46 133: 13.42 134: 4.75 135: 8.42 136: 1.82 137: 3.34 138: 2.93 139: 24.14 140: 11.61 141: 1.91 142: 3.57 143:272.27 144: 38.87 145: 8.27 146: 16.56 147: 39.17 148: 42.56 149: 66.07 150: 24.72 151: 59.00 152: 16.50 153: 30.44 154: 18.81 155: 3.14 156: 33.60 157: 21.85 158:119.18 159: 48.17 160: 6.97 161: 7.90 162: 2.12 163: 9.07 164: 1.88 165: 3.11 166: 3.05 167: 6.40 168: 2.23 169: 0.20 170: 8.29 171: 6.81 172: 13.12 173: 15.89 174: 0.46 175: 6.36 176: 21.29 177: 2.88 178: 0.71 179: 10.59 180: 13.33 181: 10.46 182: 36.28 183: 37.59 184: 29.56 185: 68.57 186: 3.87 187: 7.21 188: 11.02 189: 58.66 190: 19.16 191: 46.57 192: 40.80 193: 32.66 194: 73.92 195: 5.08 196:184.63 197:460.97 198:631.44 199: 86.41 200: 28.02 201: 50.77 202: 8.01 203: 42.17 204: 1.12 205: 3.92 206: 33.75 207: 75.14 208: 18.97 209: 57.91 210:128.17 211: 11.43 212: 17.95 213: 16.56 214:259.74 215: 11.95 216: 53.92 217: 61.51 218: 8.25 219: 8.38 220: 29.09 221: 5.38 222: 16.23 223: 26.68 224:390.09 225: 43.01 226: 56.26 227:385.37 228:192.21 229:174.26 230: 78.29 231: 15.63 232: 13.17 233: 35.56 234: 18.12 235: 30.96 236: 67.59 237: 89.34 238: 6.44 239: 67.77 240: 54.83 241: 71.78 242: 60.31 243:127.08 244: 14.97 245: 24.17 246:186.61 247: 12.16 248: 68.24 249: 86.95 250: 0.55 251: 27.59 252: 58.75 253:258.65 254: 2.66 255: 1.04 256: 9.00 257: 4.20 258: 59.80 259: 0.88 260: 1.86 261: 37.98 262: 62.93 263: 15.54 264: 3.85 265: 1.23 266:205.51 267: 84.98 268:105.02 269:226.63 270:493.70 271:255.48 272:190.21 273: 27.22 274: 21.21 275: 56.51 276:143.50 277: 69.71 278:929.16 279: 6.08 280: 10.15 281: 9.29 282: 87.02 283: 7.60 284: 10.97 285: 4.52 286: 15.36 287: 70.39 288: 6.33 289: 20.33 290: 16.03 291: 27.91 292:531.82 293:289.26 294:464.67 295: 55.97 296: 75.64 297: 29.36 298:263.40 299: 11.65 300: 11.88 301: 52.30 302: 55.74 303: 18.24 304: 5.55 305:134.39 306:990.94 307: 27.71 308: 17.40 309:481.73 310: 7.11 311:966.07 312:478.32 313:300.80 314:578.39 315:648.30 316:870.52 317:****** 318: 7.98 319: 18.02 320: 17.36 321: 42.03 322: 36.73 323: 27.20 324: 13.45 325: 6.53 326: 0.26 327: 55.00 328: 1.89 329: 6.09 330: 10.10 331: 24.91 332: 2.11 333: 10.27 334: 14.33 335: 27.02 336: 4.46 337: 10.30 338: 5.56 339: 38.39 340: 9.93 341: 11.13 342: 48.81 343: 15.67 344: 11.65 345: 23.99 346: 3.67 347: 7.64 348: 3.76 349: 13.70 350: 8.79 351: 18.63 352: 29.29 353: 10.38 354: 9.00 355: 9.25 356: 9.94 357: 8.33 358: 5.59 359: 10.25 360: 4.02 361: 9.44 362: 10.09 363: 3.50 364:546.32 365:103.41 366: 59.67 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: 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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: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 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 360 : : # 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 1.82 -3.39755 ( 0.00%) -2.03776 (100.00%) -2.03776 2 5.04 -2.79430 ( 0.01%) -1.73622 ( 99.99%) -1.73632 3 10.54 -2.35721 ( 0.20%) -1.51767 ( 99.80%) -1.51932 4 13.18 -2.22514 ( 0.48%) -1.45162 ( 99.52%) -1.45533 5 19.31 -1.99864 ( 2.18%) -1.33832 ( 97.82%) -1.35270 6 20.42 -1.96578 ( 2.70%) -1.32188 ( 97.30%) -1.33929 7 28.10 -1.77677 ( 9.07%) -1.22727 ( 90.93%) -1.27710 8 29.86 -1.74074 ( 11.29%) -1.20923 ( 88.71%) -1.26923 9 31.24 -1.71408 ( 13.22%) -1.19587 ( 86.78%) -1.26440 10 33.26 -1.67708 ( 16.37%) -1.17733 ( 83.63%) -1.25914 11 35.65 -1.63606 ( 20.53%) -1.15678 ( 79.47%) -1.25518 12 40.13 -1.56601 ( 29.34%) -1.12165 ( 70.66%) -1.25201 13 42.04 -1.53856 ( 33.33%) -1.10788 ( 66.67%) -1.25144 14 44.74 -1.50188 ( 39.06%) -1.08948 ( 60.94%) -1.25057 15 46.31 -1.48157 ( 42.38%) -1.07928 ( 57.62%) -1.24979 16 52.82 -1.40400 ( 55.46%) -1.04031 ( 44.54%) -1.24201 17 55.42 -1.37564 ( 60.15%) -1.02605 ( 39.85%) -1.23633 18 62.30 -1.30681 ( 70.67%) -0.99140 ( 29.33%) -1.21431 19 63.69 -1.29376 ( 72.48%) -0.98483 ( 27.52%) -1.20874 20 67.82 -1.25690 ( 77.19%) -0.96625 ( 22.81%) -1.19061 21 69.39 -1.24350 ( 78.76%) -0.95948 ( 21.24%) -1.18318 22 73.54 -1.20938 ( 82.39%) -0.94225 ( 17.61%) -1.16235 23 76.12 -1.18917 ( 84.31%) -0.93204 ( 15.69%) -1.14882 24 81.68 -1.14787 ( 87.69%) -0.91114 ( 12.31%) -1.11873 25 83.72 -1.13351 ( 88.71%) -0.90386 ( 11.29%) -1.10758 26 86.77 -1.11256 ( 90.07%) -0.89324 ( 9.93%) -1.09078 27 89.57 -1.09402 ( 91.15%) -0.88383 ( 8.85%) -1.07542 28 96.01 -1.05356 ( 93.15%) -0.86326 ( 6.85%) -1.04052 29 97.29 -1.04586 ( 93.48%) -0.85934 ( 6.52%) -1.03370 30 103.10 -1.01219 ( 94.76%) -0.84217 ( 5.24%) -1.00327 31 109.46 -0.97749 ( 95.83%) -0.82444 ( 4.17%) -0.97111 32 111.94 -0.96449 ( 96.17%) -0.81778 ( 3.83%) -0.95887 33 119.88 -0.92496 ( 97.06%) -0.79750 ( 2.94%) -0.92121 34 123.05 -0.90991 ( 97.35%) -0.78975 ( 2.65%) -0.90672 35 125.72 -0.89757 ( 97.56%) -0.78340 ( 2.44%) -0.89478 36 128.12 -0.88673 ( 97.73%) -0.77781 ( 2.27%) -0.88426 37 128.60 -0.88456 ( 97.77%) -0.77669 ( 2.23%) -0.88215 38 133.39 -0.86361 ( 98.06%) -0.76586 ( 1.94%) -0.86172 39 137.25 -0.84732 ( 98.27%) -0.75742 ( 1.73%) -0.84576 40 151.19 -0.79224 ( 98.82%) -0.72875 ( 1.18%) -0.79149 41 162.57 -0.75123 ( 99.11%) -0.70725 ( 0.89%) -0.75084 42 165.49 -0.74121 ( 99.17%) -0.70197 ( 0.83%) -0.74089 43 167.39 -0.73481 ( 99.21%) -0.69860 ( 0.79%) -0.73453 44 169.91 -0.72644 ( 99.26%) -0.69417 ( 0.74%) -0.72620 45 172.33 -0.71853 ( 99.30%) -0.68999 ( 0.70%) -0.71833 46 173.90 -0.71345 ( 99.32%) -0.68730 ( 0.68%) -0.71328 47 179.08 -0.69707 ( 99.40%) -0.67860 ( 0.60%) -0.69696 48 184.16 -0.68151 ( 99.46%) -0.67031 ( 0.54%) -0.68145 49 194.93 -0.65008 ( 99.57%) -0.65347 ( 0.43%) -0.65010 50 202.53 -0.62910 ( 99.63%) -0.64215 ( 0.37%) -0.62915 51 205.92 -0.62001 ( 99.65%) -0.63722 ( 0.35%) -0.62006 52 213.13 -0.60129 ( 99.70%) -0.62704 ( 0.30%) -0.60137 53 225.59 -0.57060 ( 99.76%) -0.61021 ( 0.24%) -0.57069 54 233.49 -0.55217 ( 99.79%) -0.60001 ( 0.21%) -0.55227 55 242.95 -0.53106 ( 99.82%) -0.58824 ( 0.18%) -0.53116 56 250.54 -0.51484 ( 99.84%) -0.57913 ( 0.16%) -0.51494 57 253.38 -0.50893 ( 99.85%) -0.57579 ( 0.15%) -0.50903 58 254.42 -0.50677 ( 99.85%) -0.57457 ( 0.15%) -0.50687 59 266.50 -0.48265 ( 99.88%) -0.56083 ( 0.12%) -0.48275 60 272.51 -0.47115 ( 99.89%) -0.55423 ( 0.11%) -0.47125 61 275.27 -0.46598 ( 99.89%) -0.55124 ( 0.11%) -0.46607 62 283.97 -0.45010 ( 99.90%) -0.54202 ( 0.10%) -0.45019 63 288.23 -0.44254 ( 99.91%) -0.53761 ( 0.09%) -0.44263 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.128E+36 41676.970 243.384 268.727 ROT 0.221E+09 888.752 2.981 41.167 INT 0.284E+44 42565.722 246.365 309.894 TR 0.343E+29 1481.254 4.968 46.787 TOT 44046.9760 251.3335 356.6807 1492.3520 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.701933E-01 0.987166E+00 0.169471E+00 0.817696E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -209.156115144580 Eh :: ::.................................................:: :: total energy -209.973810855288 Eh :: :: zero point energy 0.916972895489 Eh :: :: G(RRHO) w/o ZPVE -0.099277184780 Eh :: :: G(RRHO) contrib. 0.817695710709 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -209.973810855288 Eh | | TOTAL ENTHALPY -208.986644635575 Eh | | TOTAL FREE ENERGY -209.156115144580 Eh | | GRADIENT NORM 0.000567433595 Eh/α | | HOMO-LUMO GAP 0.906192069028 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:34.098 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 24.084 sec * cpu-time: 0 d, 0 h, 14 min, 47.695 sec * ratio c/w: 10.557 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.824 sec * cpu-time: 0 d, 0 h, 0 min, 6.017 sec * ratio c/w: 7.301 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 29.646 sec * cpu-time: 0 d, 0 h, 5 min, 13.944 sec * ratio c/w: 10.590 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 49.242 sec * cpu-time: 0 d, 0 h, 9 min, 23.848 sec * ratio c/w: 11.450 speedup