----------------------------------------------------------- | ===================== | | 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 12:32:53.104 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 266 : : # shells 160 : : # electrons 262 : : 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 -141.4244361 -0.141424E+03 0.475E+00 1.47 0.0 T 2 -140.8895091 0.534927E+00 0.462E+00 3.05 1.0 T 3 -142.8668545 -0.197735E+01 0.228E+00 1.58 1.0 T 4 -142.8958087 -0.289541E-01 0.177E+00 1.83 1.0 T 5 -142.8996107 -0.380202E-02 0.603E-01 1.85 1.0 T 6 -142.9012298 -0.161906E-02 0.443E-01 1.54 1.0 T 7 -142.9046258 -0.339602E-02 0.216E-01 1.64 1.0 T 8 -142.9047333 -0.107521E-03 0.815E-02 1.67 1.0 T 9 -142.9047710 -0.377197E-04 0.692E-02 1.65 1.0 T 10 -142.9048385 -0.674728E-04 0.385E-02 1.65 1.0 T 11 -142.9048704 -0.318550E-04 0.151E-02 1.67 1.0 T 12 -142.9048720 -0.164295E-05 0.130E-02 1.67 1.0 T 13 -142.9048741 -0.208874E-05 0.541E-03 1.67 1.8 T 14 -142.9048752 -0.110726E-05 0.426E-03 1.67 2.2 T 15 -142.9048757 -0.499931E-06 0.291E-03 1.67 3.3 T 16 -142.9048758 -0.100818E-06 0.207E-03 1.67 4.6 T 17 -142.9048759 -0.144913E-06 0.848E-04 1.67 11.2 T 18 -142.9048760 -0.184477E-07 0.386E-04 1.67 24.6 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0544255 -28.6924 ... ... ... ... 125 2.0000 -0.3841964 -10.4545 126 2.0000 -0.3484678 -9.4823 127 2.0000 -0.3405361 -9.2665 128 2.0000 -0.3255969 -8.8599 129 2.0000 -0.3234521 -8.8016 130 2.0000 -0.3200683 -8.7095 131 2.0000 -0.2754149 -7.4944 (HOMO) 132 -0.2141493 -5.8273 (LUMO) 133 -0.2028648 -5.5202 134 -0.1685819 -4.5873 135 -0.1648030 -4.4845 136 -0.1611998 -4.3865 ... ... ... 266 1.7121195 46.5891 ------------------------------------------------------------- HL-Gap 0.0612655 Eh 1.6671 eV Fermi-level -0.2447821 Eh -6.6609 eV SCC (total) 0 d, 0 h, 0 min, 0.321 sec SCC setup ... 0 min, 0.004 sec ( 1.279%) Dispersion ... 0 min, 0.004 sec ( 1.217%) classical contributions ... 0 min, 0.000 sec ( 0.089%) integral evaluation ... 0 min, 0.013 sec ( 4.190%) iterations ... 0 min, 0.235 sec ( 73.164%) molecular gradient ... 0 min, 0.063 sec ( 19.568%) printout ... 0 min, 0.002 sec ( 0.478%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.294807205293 Eh :: :: total w/o Gsasa/hb -141.256900645469 Eh :: :: gradient norm 0.101270670223 Eh/a0 :: :: HOMO-LUMO gap 1.667120449543 eV :: ::.................................................:: :: SCC energy -142.904875954532 Eh :: :: -> isotropic ES 0.127714619728 Eh :: :: -> anisotropic ES 0.026816659030 Eh :: :: -> anisotropic XC 0.087358540393 Eh :: :: -> dispersion -0.149426861879 Eh :: :: -> Gsolv -0.048998432597 Eh :: :: -> Gelec -0.011091872773 Eh :: :: -> Gsasa -0.042430439696 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.600762544208 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 333 : : ANC micro-cycles 20 : : degrees of freedom 327 : :.................................................: : 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 1.0128044146456718E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010169 0.010190 0.010244 0.010377 0.010478 0.010555 0.010657 0.010786 0.010868 0.010994 0.011056 Highest eigenvalues 1.297193 1.346108 1.350704 1.362680 1.482214 1.486998 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -142.9048760 -0.142905E+03 0.194E-04 1.67 0.0 T 2 -142.9048760 -0.227942E-09 0.233E-04 1.67 40.8 T 3 -142.9048760 -0.383494E-09 0.148E-04 1.67 64.2 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.062 sec * total energy : -141.2948072 Eh change -0.6146280E-08 Eh gradient norm : 0.1012709 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3539960 α lambda -0.1636107E-01 maximum displ.: 0.0815414 α in ANC's #57, #134, #47, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -142.9573815 -0.142957E+03 0.159E-01 1.62 0.0 T 2 -142.9563508 0.103075E-02 0.193E-01 1.67 1.0 T 3 -142.9574832 -0.113247E-02 0.126E-01 1.59 1.0 T 4 -142.9576997 -0.216469E-03 0.898E-02 1.59 1.0 T 5 -142.9577891 -0.893663E-04 0.200E-02 1.60 1.0 T 6 -142.9578042 -0.151400E-04 0.107E-02 1.59 1.0 T 7 -142.9578050 -0.734592E-06 0.852E-03 1.59 1.1 T 8 -142.9578056 -0.650494E-06 0.615E-03 1.60 1.5 T 9 -142.9578062 -0.588554E-06 0.368E-03 1.60 2.6 T 10 -142.9578065 -0.258288E-06 0.281E-03 1.60 3.4 T 11 -142.9578068 -0.328880E-06 0.101E-03 1.60 9.4 T 12 -142.9578068 -0.347793E-07 0.835E-04 1.60 11.4 T 13 -142.9578068 -0.178206E-07 0.287E-04 1.60 33.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.062 sec * total energy : -141.3053717 Eh change -0.1056444E-01 Eh gradient norm : 0.0306595 Eh/α predicted -0.9208813E-02 ( -12.83%) displ. norm : 0.3641515 α lambda -0.4684885E-02 maximum displ.: 0.0955609 α in ANC's #57, #31, #47, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -142.9908817 -0.142991E+03 0.101E-01 1.58 0.0 T 2 -142.9903454 0.536322E-03 0.184E-01 1.52 1.0 T 3 -142.9911130 -0.767597E-03 0.434E-02 1.55 1.0 T 4 -142.9910944 0.185917E-04 0.433E-02 1.56 1.0 T 5 -142.9911155 -0.210917E-04 0.243E-02 1.55 1.0 T 6 -142.9911214 -0.588759E-05 0.108E-02 1.54 1.0 T 7 -142.9911241 -0.274507E-05 0.543E-03 1.55 1.7 T 8 -142.9911243 -0.221243E-06 0.334E-03 1.55 2.8 T 9 -142.9911248 -0.431104E-06 0.215E-03 1.55 4.4 T 10 -142.9911249 -0.124650E-06 0.210E-03 1.55 4.5 T 11 -142.9911250 -0.112219E-06 0.670E-04 1.55 14.2 T 12 -142.9911250 -0.137578E-07 0.558E-04 1.55 17.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.062 sec * total energy : -141.3083355 Eh change -0.2963805E-02 Eh gradient norm : 0.0115236 Eh/α predicted -0.2653069E-02 ( -10.48%) displ. norm : 0.3106001 α lambda -0.1390401E-02 maximum displ.: 0.0961948 α in ANC's #1, #5, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -142.9988819 -0.142999E+03 0.774E-02 1.55 0.0 T 2 -142.9987404 0.141528E-03 0.141E-01 1.52 1.0 T 3 -142.9989332 -0.192815E-03 0.270E-02 1.54 1.0 T 4 -142.9989177 0.154940E-04 0.285E-02 1.52 1.0 T 5 -142.9989387 -0.209727E-04 0.935E-03 1.53 1.0 T 6 -142.9989396 -0.901626E-06 0.303E-03 1.53 3.1 T 7 -142.9989395 0.106623E-06 0.343E-03 1.53 2.8 T 8 -142.9989398 -0.328115E-06 0.207E-03 1.53 4.6 T 9 -142.9989399 -0.133020E-06 0.133E-03 1.53 7.1 T 10 -142.9989400 -0.248341E-07 0.149E-03 1.53 6.4 T 11 -142.9989400 -0.742331E-07 0.490E-04 1.53 19.4 T 12 -142.9989400 -0.906891E-08 0.248E-04 1.53 38.3 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.062 sec * total energy : -141.3092824 Eh change -0.9469306E-03 Eh gradient norm : 0.0096346 Eh/α predicted -0.7622676E-03 ( -19.50%) displ. norm : 0.3313023 α lambda -0.8237094E-03 maximum displ.: 0.1434633 α in ANC's #5, #22, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -142.9981448 -0.142998E+03 0.656E-02 1.54 0.0 T 2 -142.9978662 0.278600E-03 0.133E-01 1.50 1.0 T 3 -142.9982083 -0.342077E-03 0.229E-02 1.53 1.0 T 4 -142.9982068 0.151628E-05 0.260E-02 1.52 1.0 T 5 -142.9982106 -0.378501E-05 0.469E-03 1.52 2.0 T 6 -142.9982108 -0.213001E-06 0.309E-03 1.52 3.1 T 7 -142.9982110 -0.170477E-06 0.215E-03 1.52 4.4 T 8 -142.9982110 -0.813582E-07 0.151E-03 1.52 6.3 T 9 -142.9982111 -0.565420E-07 0.893E-04 1.52 10.6 T 10 -142.9982111 -0.233325E-07 0.952E-04 1.52 10.0 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.062 sec * total energy : -141.3098423 Eh change -0.5598771E-03 Eh gradient norm : 0.0066244 Eh/α predicted -0.4570697E-03 ( -18.36%) displ. norm : 0.3090838 α lambda -0.4805601E-03 maximum displ.: 0.1444163 α in ANC's #5, #1, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -142.9956033 -0.142996E+03 0.394E-02 1.53 0.0 T 2 -142.9955648 0.384846E-04 0.619E-02 1.52 1.0 T 3 -142.9956122 -0.473612E-04 0.184E-02 1.53 1.0 T 4 -142.9956114 0.797615E-06 0.151E-02 1.52 1.0 T 5 -142.9956148 -0.345709E-05 0.579E-03 1.52 1.6 T 6 -142.9956153 -0.445802E-06 0.111E-03 1.53 8.5 T 7 -142.9956153 -0.782262E-08 0.119E-03 1.53 8.0 T 8 -142.9956153 -0.113862E-07 0.605E-04 1.53 15.7 T 9 -142.9956153 -0.660469E-08 0.411E-04 1.53 23.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.062 sec * total energy : -141.3101842 Eh change -0.3419322E-03 Eh gradient norm : 0.0052516 Eh/α predicted -0.2632350E-03 ( -23.02%) displ. norm : 0.3087394 α lambda -0.3541125E-03 maximum displ.: 0.1666228 α in ANC's #5, #9, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -142.9943335 -0.142994E+03 0.271E-02 1.53 0.0 T 2 -142.9943341 -0.599112E-06 0.259E-02 1.53 1.0 T 3 -142.9943354 -0.129787E-05 0.172E-02 1.54 1.0 T 4 -142.9943353 0.937320E-07 0.767E-03 1.53 1.2 T 5 -142.9943360 -0.775174E-06 0.519E-03 1.53 1.8 T 6 -142.9943365 -0.458870E-06 0.993E-04 1.53 9.6 T 7 -142.9943365 -0.386470E-08 0.102E-03 1.53 9.3 T 8 -142.9943365 -0.199881E-08 0.442E-04 1.53 21.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3104436 Eh change -0.2594408E-03 Eh gradient norm : 0.0054247 Eh/α predicted -0.1939347E-03 ( -25.25%) displ. norm : 0.3024064 α lambda -0.2775240E-03 maximum displ.: 0.1627022 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -142.9946158 -0.142995E+03 0.255E-02 1.54 0.0 T 2 -142.9946163 -0.516906E-06 0.198E-02 1.54 1.0 T 3 -142.9946160 0.314333E-06 0.191E-02 1.54 1.0 T 4 -142.9946181 -0.205238E-05 0.356E-03 1.54 2.7 T 5 -142.9946182 -0.992771E-07 0.367E-03 1.54 2.6 T 6 -142.9946183 -0.119410E-06 0.108E-03 1.54 8.8 T 7 -142.9946183 0.430612E-08 0.106E-03 1.54 9.0 T 8 -142.9946183 -0.239740E-07 0.810E-04 1.54 11.7 T 9 -142.9946183 -0.121632E-07 0.435E-04 1.54 21.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.062 sec * total energy : -141.3106485 Eh change -0.2048146E-03 Eh gradient norm : 0.0049379 Eh/α predicted -0.1514521E-03 ( -26.05%) displ. norm : 0.2872890 α lambda -0.2134380E-03 maximum displ.: 0.1643303 α in ANC's #5, #8, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -142.9964336 -0.142996E+03 0.259E-02 1.55 0.0 T 2 -142.9964246 0.902967E-05 0.305E-02 1.56 1.0 T 3 -142.9964353 -0.107633E-04 0.162E-02 1.55 1.0 T 4 -142.9964368 -0.147917E-05 0.155E-02 1.55 1.0 T 5 -142.9964377 -0.862001E-06 0.393E-03 1.55 2.4 T 6 -142.9964380 -0.390393E-06 0.115E-03 1.55 8.3 T 7 -142.9964380 0.303322E-08 0.137E-03 1.55 6.9 T 8 -142.9964381 -0.358185E-07 0.816E-04 1.55 11.6 T 9 -142.9964381 -0.167227E-07 0.530E-04 1.55 17.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.062 sec * total energy : -141.3108018 Eh change -0.1533452E-03 Eh gradient norm : 0.0034891 Eh/α predicted -0.1155274E-03 ( -24.66%) displ. norm : 0.2452001 α lambda -0.1386969E-03 maximum displ.: 0.1404808 α in ANC's #5, #8, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -142.9977770 -0.142998E+03 0.235E-02 1.56 0.0 T 2 -142.9977714 0.552642E-05 0.253E-02 1.55 1.0 T 3 -142.9977774 -0.592193E-05 0.149E-02 1.56 1.0 T 4 -142.9977786 -0.127984E-05 0.124E-02 1.56 1.0 T 5 -142.9977797 -0.110113E-05 0.348E-03 1.56 2.7 T 6 -142.9977799 -0.146120E-06 0.162E-03 1.56 5.8 T 7 -142.9977799 -0.373619E-07 0.104E-03 1.56 9.1 T 8 -142.9977799 -0.153719E-07 0.535E-04 1.56 17.8 T 9 -142.9977799 -0.453795E-08 0.462E-04 1.56 20.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.062 sec * total energy : -141.3109028 Eh change -0.1010069E-03 Eh gradient norm : 0.0024768 Eh/α predicted -0.7351826E-04 ( -27.21%) displ. norm : 0.2200646 α lambda -0.1036118E-03 maximum displ.: 0.1255546 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -142.9987206 -0.142999E+03 0.212E-02 1.56 0.0 T 2 -142.9987180 0.262905E-05 0.293E-02 1.56 1.0 T 3 -142.9987220 -0.403242E-05 0.926E-03 1.56 1.0 T 4 -142.9987214 0.584436E-06 0.616E-03 1.56 1.5 T 5 -142.9987221 -0.737961E-06 0.159E-03 1.56 6.0 T 6 -142.9987222 -0.584894E-07 0.921E-04 1.56 10.3 T 7 -142.9987222 -0.507137E-08 0.500E-04 1.56 19.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3109810 Eh change -0.7816948E-04 Eh gradient norm : 0.0028053 Eh/α predicted -0.5431587E-04 ( -30.52%) displ. norm : 0.2209814 α lambda -0.9325193E-04 maximum displ.: 0.1223674 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -142.9985774 -0.142999E+03 0.200E-02 1.56 0.0 T 2 -142.9985691 0.831708E-05 0.286E-02 1.55 1.0 T 3 -142.9985793 -0.101849E-04 0.106E-02 1.55 1.0 T 4 -142.9985794 -0.134567E-06 0.979E-03 1.55 1.0 T 5 -142.9985798 -0.399348E-06 0.282E-03 1.55 3.4 T 6 -142.9985800 -0.165184E-06 0.911E-04 1.55 10.4 T 7 -142.9985800 -0.347026E-08 0.595E-04 1.55 16.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3110522 Eh change -0.7124407E-04 Eh gradient norm : 0.0027934 Eh/α predicted -0.4890430E-04 ( -31.36%) displ. norm : 0.2263512 α lambda -0.8453958E-04 maximum displ.: 0.1200495 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -142.9979007 -0.142998E+03 0.196E-02 1.55 0.0 T 2 -142.9978985 0.222360E-05 0.247E-02 1.55 1.0 T 3 -142.9979015 -0.300397E-05 0.104E-02 1.55 1.0 T 4 -142.9979010 0.523149E-06 0.638E-03 1.55 1.5 T 5 -142.9979019 -0.898636E-06 0.187E-03 1.55 5.1 T 6 -142.9979020 -0.819356E-07 0.708E-04 1.55 13.4 T 7 -142.9979020 0.278246E-08 0.633E-04 1.55 15.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3111167 Eh change -0.6446871E-04 Eh gradient norm : 0.0023462 Eh/α predicted -0.4443930E-04 ( -31.07%) displ. norm : 0.2227439 α lambda -0.7431890E-04 maximum displ.: 0.1160451 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -142.9970439 -0.142997E+03 0.175E-02 1.55 0.0 T 2 -142.9970432 0.696486E-06 0.161E-02 1.54 1.0 T 3 -142.9970436 -0.331531E-06 0.137E-02 1.55 1.0 T 4 -142.9970447 -0.114692E-05 0.335E-03 1.54 2.8 T 5 -142.9970449 -0.189646E-06 0.270E-03 1.55 3.5 T 6 -142.9970451 -0.162206E-06 0.603E-04 1.55 15.7 T 7 -142.9970451 0.689511E-10 0.604E-04 1.55 15.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3111755 Eh change -0.5880291E-04 Eh gradient norm : 0.0019939 Eh/α predicted -0.3900808E-04 ( -33.66%) displ. norm : 0.3753357 α lambda -0.8004087E-04 maximum displ.: 0.1902221 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -142.9960175 -0.142996E+03 0.299E-02 1.55 0.0 T 2 -142.9960185 -0.100636E-05 0.231E-02 1.55 1.0 T 3 -142.9960186 -0.156728E-06 0.202E-02 1.54 1.0 T 4 -142.9960195 -0.870550E-06 0.629E-03 1.54 1.5 T 5 -142.9960199 -0.417707E-06 0.344E-03 1.55 2.8 T 6 -142.9960201 -0.173824E-06 0.871E-04 1.54 10.9 T 7 -142.9960201 0.184144E-09 0.102E-03 1.54 9.3 T 8 -142.9960201 -0.123085E-07 0.446E-04 1.54 21.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3112611 Eh change -0.8563475E-04 Eh gradient norm : 0.0029059 Eh/α predicted -0.4252690E-04 ( -50.34%) displ. norm : 0.2115103 α lambda -0.6841797E-04 maximum displ.: 0.1095494 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -142.9962431 -0.142996E+03 0.176E-02 1.55 0.0 T 2 -142.9962431 -0.162922E-08 0.131E-02 1.55 1.0 T 3 -142.9962424 0.711507E-06 0.142E-02 1.55 1.0 T 4 -142.9962434 -0.976970E-06 0.426E-03 1.55 2.2 T 5 -142.9962436 -0.275128E-06 0.208E-03 1.55 4.6 T 6 -142.9962437 -0.296214E-07 0.406E-04 1.55 23.4 T 7 -142.9962437 0.146935E-08 0.480E-04 1.55 19.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3113217 Eh change -0.6060873E-04 Eh gradient norm : 0.0028320 Eh/α predicted -0.3574105E-04 ( -41.03%) displ. norm : 0.3964500 α lambda -0.1347010E-03 maximum displ.: 0.2004304 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -142.9969014 -0.142997E+03 0.355E-02 1.56 0.0 T 2 -142.9969010 0.383929E-06 0.273E-02 1.56 1.0 T 3 -142.9968995 0.145165E-05 0.284E-02 1.56 1.0 T 4 -142.9969024 -0.289346E-05 0.596E-03 1.55 1.6 T 5 -142.9969028 -0.350529E-06 0.308E-03 1.56 3.1 T 6 -142.9969029 -0.649796E-07 0.946E-04 1.56 10.0 T 7 -142.9969029 0.119547E-08 0.911E-04 1.56 10.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3114270 Eh change -0.1052926E-03 Eh gradient norm : 0.0023326 Eh/α predicted -0.7793785E-04 ( -25.98%) displ. norm : 0.4220637 α lambda -0.1043240E-03 maximum displ.: 0.2195777 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -142.9970693 -0.142997E+03 0.377E-02 1.56 0.0 T 2 -142.9970663 0.293338E-05 0.293E-02 1.56 1.0 T 3 -142.9970610 0.532356E-05 0.306E-02 1.57 1.0 T 4 -142.9970690 -0.802368E-05 0.138E-02 1.56 1.0 T 5 -142.9970709 -0.190138E-05 0.124E-03 1.56 7.7 T 6 -142.9970709 -0.805176E-08 0.116E-03 1.56 8.2 T 7 -142.9970709 -0.122958E-07 0.838E-04 1.56 11.3 T 8 -142.9970710 -0.189996E-07 0.545E-04 1.56 17.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3115079 Eh change -0.8086018E-04 Eh gradient norm : 0.0021264 Eh/α predicted -0.6145549E-04 ( -24.00%) displ. norm : 0.3856892 α lambda -0.8306204E-04 maximum displ.: 0.2034760 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -142.9974987 -0.142997E+03 0.368E-02 1.57 0.0 T 2 -142.9974937 0.493799E-05 0.356E-02 1.56 1.0 T 3 -142.9974975 -0.380094E-05 0.238E-02 1.57 1.0 T 4 -142.9974984 -0.872597E-06 0.152E-02 1.57 1.0 T 5 -142.9975012 -0.278686E-05 0.251E-03 1.57 3.8 T 6 -142.9975013 -0.106574E-06 0.124E-03 1.57 7.6 T 7 -142.9975013 -0.152432E-07 0.788E-04 1.57 12.1 T 8 -142.9975013 -0.890844E-08 0.446E-04 1.57 21.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.062 sec * total energy : -141.3115759 Eh change -0.6805238E-04 Eh gradient norm : 0.0021048 Eh/α predicted -0.4771256E-04 ( -29.89%) displ. norm : 0.4358898 α lambda -0.9771521E-04 maximum displ.: 0.2315869 α in ANC's #5, #3, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -142.9979659 -0.142998E+03 0.416E-02 1.57 0.0 T 2 -142.9979557 0.101137E-04 0.423E-02 1.56 1.0 T 3 -142.9979646 -0.889435E-05 0.259E-02 1.57 1.0 T 4 -142.9979654 -0.724204E-06 0.213E-02 1.57 1.0 T 5 -142.9979699 -0.453707E-05 0.348E-03 1.57 2.7 T 6 -142.9979701 -0.214371E-06 0.140E-03 1.57 6.8 T 7 -142.9979701 -0.318358E-07 0.754E-04 1.57 12.6 T 8 -142.9979701 -0.608392E-08 0.387E-04 1.57 24.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3116565 Eh change -0.8056337E-04 Eh gradient norm : 0.0021645 Eh/α predicted -0.5814206E-04 ( -27.83%) displ. norm : 0.4830452 α lambda -0.1015193E-03 maximum displ.: 0.2556207 α in ANC's #5, #3, #6, ... * RMSD in coord.: 0.4437814 α energy gain -0.1684930E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9488924358165070E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010061 0.010238 0.010279 0.010420 0.010488 0.010620 0.010725 0.010959 0.011099 0.011237 Highest eigenvalues 1.301756 1.402348 1.409127 1.428329 1.516823 1.529389 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -142.9977585 -0.142998E+03 0.479E-02 1.57 0.0 T 2 -142.9977455 0.129941E-04 0.545E-02 1.56 1.0 T 3 -142.9977610 -0.154963E-04 0.262E-02 1.57 1.0 T 4 -142.9977588 0.221527E-05 0.221E-02 1.56 1.0 T 5 -142.9977642 -0.542694E-05 0.423E-03 1.57 2.2 T 6 -142.9977645 -0.347683E-06 0.174E-03 1.57 5.4 T 7 -142.9977646 -0.389027E-07 0.747E-04 1.57 12.7 T 8 -142.9977646 -0.240507E-08 0.380E-04 1.57 25.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.062 sec * total energy : -141.3117328 Eh change -0.7629957E-04 Eh gradient norm : 0.0022629 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0371669 α lambda -0.2499897E-04 maximum displ.: 0.0162616 α in ANC's #1, #18, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -142.9980172 -0.142998E+03 0.606E-03 1.57 0.0 T 2 -142.9980168 0.445520E-06 0.866E-03 1.57 1.1 T 3 -142.9980176 -0.793378E-06 0.302E-03 1.57 3.1 T 4 -142.9980176 -0.260113E-07 0.244E-03 1.57 3.9 T 5 -142.9980176 -0.260963E-07 0.133E-03 1.57 7.2 T 6 -142.9980177 -0.231519E-07 0.236E-04 1.57 40.3 T 7 -142.9980177 -0.322245E-09 0.276E-04 1.57 34.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3117543 Eh change -0.2149131E-04 Eh gradient norm : 0.0011784 Eh/α predicted -0.1252657E-04 ( -41.71%) displ. norm : 0.2095320 α lambda -0.6464364E-04 maximum displ.: 0.0923001 α in ANC's #1, #18, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -142.9981241 -0.142998E+03 0.232E-02 1.56 0.0 T 2 -142.9981219 0.222854E-05 0.243E-02 1.57 1.0 T 3 -142.9981261 -0.415648E-05 0.157E-02 1.56 1.0 T 4 -142.9981278 -0.178849E-05 0.987E-03 1.56 1.0 T 5 -142.9981283 -0.500716E-06 0.534E-03 1.56 1.8 T 6 -142.9981286 -0.296975E-06 0.110E-03 1.56 8.6 T 7 -142.9981287 -0.953702E-08 0.124E-03 1.56 7.7 T 8 -142.9981287 -0.193475E-07 0.729E-04 1.56 13.0 T 9 -142.9981287 -0.202962E-07 0.491E-04 1.56 19.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.062 sec * total energy : -141.3117994 Eh change -0.4512559E-04 Eh gradient norm : 0.0031591 Eh/α predicted -0.3295287E-04 ( -26.98%) displ. norm : 0.0413013 α lambda -0.1773082E-04 maximum displ.: 0.0220310 α in ANC's #1, #12, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -142.9979569 -0.142998E+03 0.450E-03 1.56 0.0 T 2 -142.9979567 0.216730E-06 0.515E-03 1.56 1.8 T 3 -142.9979569 -0.241141E-06 0.280E-03 1.56 3.4 T 4 -142.9979570 -0.403498E-07 0.253E-03 1.56 3.8 T 5 -142.9979570 -0.343416E-07 0.481E-04 1.56 19.8 T 6 -142.9979570 -0.261113E-08 0.240E-04 1.56 39.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3118155 Eh change -0.1608795E-04 Eh gradient norm : 0.0023476 Eh/α predicted -0.8880651E-05 ( -44.80%) displ. norm : 0.1768724 α lambda -0.6253509E-04 maximum displ.: 0.0922057 α in ANC's #1, #12, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -142.9975227 -0.142998E+03 0.172E-02 1.56 0.0 T 2 -142.9975208 0.192321E-05 0.167E-02 1.56 1.0 T 3 -142.9975220 -0.124647E-05 0.128E-02 1.56 1.0 T 4 -142.9975236 -0.155074E-05 0.735E-03 1.56 1.3 T 5 -142.9975239 -0.315668E-06 0.189E-03 1.56 5.0 T 6 -142.9975239 -0.441999E-07 0.594E-04 1.56 16.0 T 7 -142.9975239 -0.316203E-08 0.473E-04 1.56 20.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3118573 Eh change -0.4177672E-04 Eh gradient norm : 0.0011621 Eh/α predicted -0.3226009E-04 ( -22.78%) displ. norm : 0.2111852 α lambda -0.2308321E-04 maximum displ.: 0.1144918 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -142.9972935 -0.142997E+03 0.196E-02 1.56 0.0 T 2 -142.9972913 0.216148E-05 0.146E-02 1.55 1.0 T 3 -142.9972849 0.646443E-05 0.182E-02 1.56 1.0 T 4 -142.9972941 -0.922658E-05 0.104E-02 1.56 1.0 T 5 -142.9972945 -0.419635E-06 0.184E-03 1.56 5.2 T 6 -142.9972946 -0.353212E-07 0.633E-04 1.56 15.0 T 7 -142.9972946 -0.109219E-08 0.527E-04 1.56 18.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3118801 Eh change -0.2281194E-04 Eh gradient norm : 0.0023329 Eh/α predicted -0.1177126E-04 ( -48.40%) displ. norm : 0.0857080 α lambda -0.1686210E-04 maximum displ.: 0.0501138 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -142.9976105 -0.142998E+03 0.849E-03 1.56 0.0 T 2 -142.9976102 0.226961E-06 0.799E-03 1.56 1.2 T 3 -142.9976103 -0.115809E-06 0.600E-03 1.56 1.6 T 4 -142.9976105 -0.110887E-06 0.368E-03 1.56 2.6 T 5 -142.9976106 -0.112787E-06 0.543E-04 1.56 17.5 T 6 -142.9976106 -0.506878E-08 0.300E-04 1.56 31.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3118950 Eh change -0.1492969E-04 Eh gradient norm : 0.0017068 Eh/α predicted -0.8497791E-05 ( -43.08%) displ. norm : 0.2202667 α lambda -0.3092054E-04 maximum displ.: 0.1323751 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -142.9984009 -0.142998E+03 0.227E-02 1.56 0.0 T 2 -142.9984003 0.636673E-06 0.220E-02 1.56 1.0 T 3 -142.9984012 -0.966236E-06 0.136E-02 1.56 1.0 T 4 -142.9984016 -0.370199E-06 0.204E-03 1.56 4.6 T 5 -142.9984016 -0.318707E-07 0.132E-03 1.56 7.2 T 6 -142.9984016 -0.149202E-07 0.522E-04 1.56 18.2 T 7 -142.9984016 -0.690278E-09 0.451E-04 1.56 21.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3119242 Eh change -0.2915014E-04 Eh gradient norm : 0.0010138 Eh/α predicted -0.1579783E-04 ( -45.81%) displ. norm : 0.1240532 α lambda -0.1065538E-04 maximum displ.: 0.0787506 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -142.9982697 -0.142998E+03 0.125E-02 1.56 0.0 T 2 -142.9982694 0.283233E-06 0.982E-03 1.56 1.0 T 3 -142.9982691 0.293603E-06 0.988E-03 1.56 1.0 T 4 -142.9982698 -0.685277E-06 0.493E-03 1.56 1.9 T 5 -142.9982699 -0.144459E-06 0.163E-03 1.56 5.8 T 6 -142.9982700 -0.407935E-07 0.537E-04 1.56 17.7 T 7 -142.9982700 -0.394894E-08 0.410E-04 1.56 23.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3119370 Eh change -0.1286712E-04 Eh gradient norm : 0.0010813 Eh/α predicted -0.5366291E-05 ( -58.29%) displ. norm : 0.1206431 α lambda -0.1353266E-04 maximum displ.: 0.0765380 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -142.9981876 -0.142998E+03 0.122E-02 1.56 0.0 T 2 -142.9981837 0.383557E-05 0.133E-02 1.56 1.0 T 3 -142.9981871 -0.333450E-05 0.933E-03 1.56 1.0 T 4 -142.9981883 -0.121797E-05 0.756E-03 1.56 1.3 T 5 -142.9981885 -0.251958E-06 0.123E-03 1.56 7.7 T 6 -142.9981886 -0.416885E-07 0.335E-04 1.56 28.3 T 7 -142.9981886 -0.135751E-08 0.286E-04 1.56 33.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3119541 Eh change -0.1708061E-04 Eh gradient norm : 0.0006865 Eh/α predicted -0.6810448E-05 ( -60.13%) displ. norm : 0.1724188 α lambda -0.1842287E-04 maximum displ.: 0.1071287 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -142.9979639 -0.142998E+03 0.162E-02 1.56 0.0 T 2 -142.9979626 0.130011E-05 0.150E-02 1.56 1.0 T 3 -142.9979630 -0.427653E-06 0.120E-02 1.56 1.0 T 4 -142.9979640 -0.103761E-05 0.794E-03 1.56 1.2 T 5 -142.9979644 -0.380908E-06 0.724E-04 1.56 13.1 T 6 -142.9979644 -0.100660E-07 0.441E-04 1.56 21.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3119765 Eh change -0.2242575E-04 Eh gradient norm : 0.0006809 Eh/α predicted -0.9335930E-05 ( -58.37%) displ. norm : 0.1998693 α lambda -0.1797398E-04 maximum displ.: 0.1249974 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -142.9976839 -0.142998E+03 0.187E-02 1.56 0.0 T 2 -142.9976808 0.309499E-05 0.151E-02 1.56 1.0 T 3 -142.9976775 0.334373E-05 0.168E-02 1.56 1.0 T 4 -142.9976845 -0.700389E-05 0.111E-02 1.56 1.0 T 5 -142.9976848 -0.365164E-06 0.134E-03 1.56 7.1 T 6 -142.9976849 -0.434077E-07 0.512E-04 1.56 18.6 T 7 -142.9976849 -0.253192E-08 0.464E-04 1.56 20.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3119990 Eh change -0.2246195E-04 Eh gradient norm : 0.0008929 Eh/α predicted -0.9149113E-05 ( -59.27%) displ. norm : 0.2238489 α lambda -0.1961965E-04 maximum displ.: 0.1411040 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -142.9975784 -0.142998E+03 0.208E-02 1.56 0.0 T 2 -142.9975777 0.700893E-06 0.160E-02 1.56 1.0 T 3 -142.9975766 0.105750E-05 0.155E-02 1.56 1.0 T 4 -142.9975781 -0.146131E-05 0.750E-03 1.56 1.3 T 5 -142.9975789 -0.753526E-06 0.888E-04 1.56 10.7 T 6 -142.9975789 -0.858688E-08 0.508E-04 1.56 18.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.062 sec * total energy : -141.3120248 Eh change -0.2574414E-04 Eh gradient norm : 0.0009425 Eh/α predicted -0.1002965E-04 ( -61.04%) displ. norm : 0.2944345 α lambda -0.2631707E-04 maximum displ.: 0.1872486 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -142.9975140 -0.142998E+03 0.274E-02 1.56 0.0 T 2 -142.9975132 0.751213E-06 0.198E-02 1.56 1.0 T 3 -142.9975106 0.264841E-05 0.206E-02 1.56 1.0 T 4 -142.9975133 -0.278425E-05 0.839E-03 1.56 1.1 T 5 -142.9975147 -0.139294E-05 0.142E-03 1.56 6.7 T 6 -142.9975148 -0.200556E-07 0.694E-04 1.56 13.7 T 7 -142.9975147 0.592877E-08 0.724E-04 1.56 13.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3120591 Eh change -0.3431773E-04 Eh gradient norm : 0.0008122 Eh/α predicted -0.1366706E-04 ( -60.17%) displ. norm : 0.3655227 α lambda -0.3118708E-04 maximum displ.: 0.2350923 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -142.9973576 -0.142997E+03 0.329E-02 1.56 0.0 T 2 -142.9973572 0.427052E-06 0.229E-02 1.56 1.0 T 3 -142.9973535 0.364990E-05 0.265E-02 1.56 1.0 T 4 -142.9973578 -0.425758E-05 0.666E-03 1.56 1.4 T 5 -142.9973585 -0.761364E-06 0.181E-03 1.56 5.2 T 6 -142.9973586 -0.372262E-07 0.787E-04 1.56 12.1 T 7 -142.9973586 0.174263E-07 0.889E-04 1.56 10.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.062 sec * total energy : -141.3120986 Eh change -0.3954468E-04 Eh gradient norm : 0.0007812 Eh/α predicted -0.1652046E-04 ( -58.22%) displ. norm : 0.3749833 α lambda -0.2975848E-04 maximum displ.: 0.2441449 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -142.9975154 -0.142998E+03 0.329E-02 1.56 0.0 T 2 -142.9975147 0.679600E-06 0.239E-02 1.56 1.0 T 3 -142.9975118 0.289834E-05 0.264E-02 1.56 1.0 T 4 -142.9975156 -0.383260E-05 0.710E-03 1.56 1.3 T 5 -142.9975164 -0.742162E-06 0.167E-03 1.56 5.7 T 6 -142.9975164 -0.367939E-07 0.774E-04 1.56 12.3 T 7 -142.9975164 0.142670E-07 0.884E-04 1.56 10.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3121370 Eh change -0.3836875E-04 Eh gradient norm : 0.0008500 Eh/α predicted -0.1580952E-04 ( -58.80%) displ. norm : 0.3819482 α lambda -0.2959593E-04 maximum displ.: 0.2507426 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -142.9977159 -0.142998E+03 0.320E-02 1.56 0.0 T 2 -142.9977135 0.238044E-05 0.221E-02 1.56 1.0 T 3 -142.9976970 0.165057E-04 0.295E-02 1.56 1.0 T 4 -142.9977156 -0.185871E-04 0.133E-02 1.56 1.0 T 5 -142.9977171 -0.150297E-05 0.126E-03 1.56 7.5 T 6 -142.9977171 -0.216307E-07 0.861E-04 1.56 11.0 T 7 -142.9977171 0.129543E-08 0.729E-04 1.56 13.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3121753 Eh change -0.3832252E-04 Eh gradient norm : 0.0009015 Eh/α predicted -0.1575832E-04 ( -58.88%) displ. norm : 0.4299876 α lambda -0.3296026E-04 maximum displ.: 0.2843327 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -142.9978097 -0.142998E+03 0.360E-02 1.56 0.0 T 2 -142.9978059 0.384760E-05 0.287E-02 1.55 1.0 T 3 -142.9978015 0.438282E-05 0.278E-02 1.56 1.0 T 4 -142.9978085 -0.697713E-05 0.163E-02 1.55 1.0 T 5 -142.9978115 -0.302888E-05 0.105E-03 1.56 9.0 T 6 -142.9978115 -0.858429E-08 0.894E-04 1.56 10.6 T 7 -142.9978115 -0.337721E-08 0.781E-04 1.56 12.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3122191 Eh change -0.4374816E-04 Eh gradient norm : 0.0009381 Eh/α predicted -0.1783864E-04 ( -59.22%) displ. norm : 0.5194342 α lambda -0.3801993E-04 maximum displ.: 0.3448001 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -142.9975253 -0.142998E+03 0.420E-02 1.56 0.0 T 2 -142.9975143 0.110371E-04 0.325E-02 1.55 1.0 T 3 -142.9974921 0.221753E-04 0.380E-02 1.56 1.0 T 4 -142.9975267 -0.345476E-04 0.227E-02 1.55 1.0 T 5 -142.9975288 -0.212161E-05 0.130E-03 1.55 7.3 T 6 -142.9975288 0.106661E-07 0.132E-03 1.55 7.2 T 7 -142.9975288 -0.286833E-07 0.693E-04 1.55 13.7 T 8 -142.9975288 -0.109856E-07 0.413E-04 1.55 23.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3122701 Eh change -0.5100161E-04 Eh gradient norm : 0.0009666 Eh/α predicted -0.2129348E-04 ( -58.25%) displ. norm : 0.5689019 α lambda -0.4050240E-04 maximum displ.: 0.3810826 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -142.9974626 -0.142997E+03 0.449E-02 1.56 0.0 T 2 -142.9974507 0.119500E-04 0.356E-02 1.55 1.0 T 3 -142.9974348 0.159139E-04 0.376E-02 1.56 1.0 T 4 -142.9974625 -0.276954E-04 0.257E-02 1.55 1.0 T 5 -142.9974666 -0.418361E-05 0.154E-03 1.55 6.2 T 6 -142.9974667 -0.450746E-08 0.144E-03 1.55 6.6 T 7 -142.9974667 -0.282245E-07 0.773E-04 1.55 12.3 T 8 -142.9974667 -0.130132E-07 0.441E-04 1.55 21.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.062 sec * total energy : -141.3123226 Eh change -0.5254416E-04 Eh gradient norm : 0.0009881 Eh/α predicted -0.2316484E-04 ( -55.91%) displ. norm : 0.5373541 α lambda -0.3718237E-04 maximum displ.: 0.3626172 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -142.9974885 -0.142997E+03 0.432E-02 1.55 0.0 T 2 -142.9974780 0.105127E-04 0.395E-02 1.55 1.0 T 3 -142.9974821 -0.411028E-05 0.289E-02 1.56 1.0 T 4 -142.9974849 -0.284102E-05 0.255E-02 1.55 1.0 T 5 -142.9974923 -0.742145E-05 0.138E-03 1.55 6.9 T 6 -142.9974923 0.203804E-07 0.144E-03 1.55 6.6 T 7 -142.9974924 -0.470557E-07 0.710E-04 1.55 13.4 T 8 -142.9974924 -0.594275E-08 0.436E-04 1.55 21.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.062 sec * total energy : -141.3123688 Eh change -0.4623226E-04 Eh gradient norm : 0.0009870 Eh/α predicted -0.2097805E-04 ( -54.62%) displ. norm : 0.4797902 α lambda -0.3204550E-04 maximum displ.: 0.3257029 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -142.9976033 -0.142998E+03 0.375E-02 1.55 0.0 T 2 -142.9975956 0.766291E-05 0.302E-02 1.55 1.0 T 3 -142.9975893 0.633261E-05 0.281E-02 1.56 1.0 T 4 -142.9976001 -0.107870E-04 0.232E-02 1.55 1.0 T 5 -142.9976063 -0.624632E-05 0.178E-03 1.55 5.3 T 6 -142.9976063 -0.887567E-08 0.130E-03 1.55 7.3 T 7 -142.9976063 -0.274111E-07 0.750E-04 1.55 12.7 T 8 -142.9976064 -0.117311E-07 0.366E-04 1.55 25.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.062 sec * total energy : -141.3124089 Eh change -0.4010930E-04 Eh gradient norm : 0.0009111 Eh/α predicted -0.1766253E-04 ( -55.96%) displ. norm : 0.5022500 α lambda -0.3375262E-04 maximum displ.: 0.3411937 α in ANC's #1, #4, #7, ... * RMSD in coord.: 0.5476513 α energy gain -0.7524416E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9498470108323085E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010002 0.010065 0.010167 0.010223 0.010301 0.010465 0.010522 0.010782 0.010931 0.011096 0.011260 Highest eigenvalues 1.300938 1.403539 1.409862 1.434101 1.519874 1.526464 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -142.9977432 -0.142998E+03 0.394E-02 1.55 0.0 T 2 -142.9977385 0.463789E-05 0.347E-02 1.55 1.0 T 3 -142.9977403 -0.174310E-05 0.253E-02 1.55 1.0 T 4 -142.9977405 -0.226271E-06 0.176E-02 1.55 1.0 T 5 -142.9977458 -0.534274E-05 0.198E-03 1.55 4.8 T 6 -142.9977458 -0.126394E-07 0.134E-03 1.55 7.1 T 7 -142.9977459 -0.233467E-07 0.849E-04 1.55 11.2 T 8 -142.9977459 -0.193233E-07 0.340E-04 1.55 27.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.062 sec * total energy : -141.3124521 Eh change -0.4313723E-04 Eh gradient norm : 0.0008285 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0374532 α lambda -0.9287980E-05 maximum displ.: 0.0140580 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -142.9983680 -0.142998E+03 0.507E-03 1.55 0.0 T 2 -142.9983679 0.810514E-07 0.567E-03 1.55 1.7 T 3 -142.9983680 -0.121361E-06 0.287E-03 1.55 3.3 T 4 -142.9983680 0.359157E-07 0.175E-03 1.55 5.4 T 5 -142.9983680 -0.701217E-07 0.598E-04 1.55 15.9 T 6 -142.9983680 -0.436202E-08 0.158E-04 1.55 60.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.062 sec * total energy : -141.3124636 Eh change -0.1155505E-04 Eh gradient norm : 0.0004305 Eh/α predicted -0.4659618E-05 ( -59.67%) displ. norm : 0.1481791 α lambda -0.2640338E-04 maximum displ.: 0.0573806 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -142.9989780 -0.142999E+03 0.182E-02 1.55 0.0 T 2 -142.9989739 0.403646E-05 0.261E-02 1.56 1.0 T 3 -142.9989789 -0.496041E-05 0.858E-03 1.55 1.1 T 4 -142.9989782 0.704411E-06 0.101E-02 1.55 1.0 T 5 -142.9989793 -0.110122E-05 0.819E-04 1.55 11.6 T 6 -142.9989793 -0.976002E-08 0.379E-04 1.55 25.0 T 7 -142.9989793 -0.103802E-08 0.399E-04 1.55 23.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3124887 Eh change -0.2503646E-04 Eh gradient norm : 0.0010906 Eh/α predicted -0.1333252E-04 ( -46.75%) displ. norm : 0.0962433 α lambda -0.9673038E-05 maximum displ.: 0.0451155 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -142.9984298 -0.142998E+03 0.922E-03 1.55 0.0 T 2 -142.9984296 0.226969E-06 0.901E-03 1.55 1.1 T 3 -142.9984299 -0.294050E-06 0.555E-03 1.55 1.7 T 4 -142.9984299 -0.337246E-07 0.356E-03 1.55 2.7 T 5 -142.9984300 -0.102923E-06 0.123E-03 1.55 7.7 T 6 -142.9984301 -0.219093E-07 0.280E-04 1.55 33.8 T 7 -142.9984301 -0.397165E-09 0.238E-04 1.55 39.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3124985 Eh change -0.9874171E-05 Eh gradient norm : 0.0008054 Eh/α predicted -0.4860791E-05 ( -50.77%) displ. norm : 0.0820654 α lambda -0.7321509E-05 maximum displ.: 0.0443577 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -142.9982269 -0.142998E+03 0.725E-03 1.55 0.0 T 2 -142.9982267 0.133076E-06 0.558E-03 1.55 1.7 T 3 -142.9982265 0.206033E-06 0.552E-03 1.55 1.7 T 4 -142.9982268 -0.288258E-06 0.354E-03 1.55 2.7 T 5 -142.9982270 -0.154962E-06 0.718E-04 1.55 13.2 T 6 -142.9982270 -0.459974E-08 0.277E-04 1.55 34.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125072 Eh change -0.8702010E-05 Eh gradient norm : 0.0003729 Eh/α predicted -0.3680500E-05 ( -57.71%) displ. norm : 0.0983664 α lambda -0.9096313E-05 maximum displ.: 0.0576104 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -142.9980549 -0.142998E+03 0.880E-03 1.55 0.0 T 2 -142.9980536 0.125087E-05 0.999E-03 1.55 1.0 T 3 -142.9980549 -0.121291E-05 0.622E-03 1.55 1.5 T 4 -142.9980551 -0.283640E-06 0.404E-03 1.55 2.4 T 5 -142.9980553 -0.114568E-06 0.556E-04 1.55 17.1 T 6 -142.9980553 -0.541141E-08 0.277E-04 1.55 34.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125181 Eh change -0.1083352E-04 Eh gradient norm : 0.0006451 Eh/α predicted -0.4568086E-05 ( -57.83%) displ. norm : 0.1161767 α lambda -0.9330467E-05 maximum displ.: 0.0706847 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -142.9979690 -0.142998E+03 0.105E-02 1.55 0.0 T 2 -142.9979687 0.307040E-06 0.103E-02 1.55 1.0 T 3 -142.9979689 -0.287699E-06 0.693E-03 1.56 1.4 T 4 -142.9979690 -0.841785E-07 0.324E-03 1.55 2.9 T 5 -142.9979692 -0.159800E-06 0.963E-04 1.55 9.9 T 6 -142.9979692 -0.932181E-08 0.366E-04 1.55 25.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125288 Eh change -0.1070238E-04 Eh gradient norm : 0.0008202 Eh/α predicted -0.4695327E-05 ( -56.13%) displ. norm : 0.1147798 α lambda -0.8008394E-05 maximum displ.: 0.0720691 α in ANC's #2, #8, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -142.9981354 -0.142998E+03 0.109E-02 1.56 0.0 T 2 -142.9981325 0.291366E-05 0.109E-02 1.55 1.0 T 3 -142.9981344 -0.183603E-05 0.938E-03 1.56 1.0 T 4 -142.9981357 -0.136879E-05 0.620E-03 1.56 1.5 T 5 -142.9981362 -0.469826E-06 0.120E-03 1.56 7.9 T 6 -142.9981362 -0.260496E-07 0.424E-04 1.56 22.4 T 7 -142.9981362 -0.379549E-08 0.323E-04 1.56 29.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125383 Eh change -0.9522725E-05 Eh gradient norm : 0.0006246 Eh/α predicted -0.4028188E-05 ( -57.70%) displ. norm : 0.1205159 α lambda -0.8235084E-05 maximum displ.: 0.0770738 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -142.9983520 -0.142998E+03 0.107E-02 1.56 0.0 T 2 -142.9983520 0.571473E-07 0.819E-03 1.56 1.2 T 3 -142.9983518 0.199443E-06 0.845E-03 1.56 1.1 T 4 -142.9983521 -0.310213E-06 0.274E-03 1.56 3.5 T 5 -142.9983522 -0.773688E-07 0.916E-04 1.56 10.4 T 6 -142.9983522 -0.130523E-07 0.228E-04 1.56 41.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125487 Eh change -0.1041329E-04 Eh gradient norm : 0.0003841 Eh/α predicted -0.4144417E-05 ( -60.20%) displ. norm : 0.1451736 α lambda -0.1007498E-04 maximum displ.: 0.0931715 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -142.9984411 -0.142998E+03 0.136E-02 1.56 0.0 T 2 -142.9984403 0.811267E-06 0.107E-02 1.56 1.0 T 3 -142.9984396 0.661562E-06 0.927E-03 1.56 1.0 T 4 -142.9984401 -0.465098E-06 0.800E-03 1.56 1.2 T 5 -142.9984415 -0.134821E-05 0.106E-03 1.56 8.9 T 6 -142.9984415 -0.129945E-07 0.486E-04 1.56 19.5 T 7 -142.9984415 -0.616882E-08 0.325E-04 1.56 29.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125616 Eh change -0.1285226E-04 Eh gradient norm : 0.0004999 Eh/α predicted -0.5088593E-05 ( -60.41%) displ. norm : 0.1744102 α lambda -0.1165098E-04 maximum displ.: 0.1116900 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -142.9984635 -0.142998E+03 0.166E-02 1.56 0.0 T 2 -142.9984631 0.402085E-06 0.156E-02 1.56 1.0 T 3 -142.9984635 -0.443527E-06 0.103E-02 1.56 1.0 T 4 -142.9984637 -0.200519E-06 0.292E-03 1.56 3.2 T 5 -142.9984638 -0.878974E-07 0.105E-03 1.56 9.0 T 6 -142.9984638 -0.139752E-07 0.343E-04 1.56 27.7 T 7 -142.9984638 0.204548E-08 0.443E-04 1.56 21.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125764 Eh change -0.1486525E-04 Eh gradient norm : 0.0006837 Eh/α predicted -0.5906407E-05 ( -60.27%) displ. norm : 0.2058368 α lambda -0.1293647E-04 maximum displ.: 0.1313018 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -142.9983011 -0.142998E+03 0.189E-02 1.56 0.0 T 2 -142.9983007 0.395638E-06 0.152E-02 1.56 1.0 T 3 -142.9983006 0.136728E-06 0.134E-02 1.56 1.0 T 4 -142.9983012 -0.624512E-06 0.520E-03 1.56 1.8 T 5 -142.9983015 -0.309220E-06 0.147E-03 1.56 6.5 T 6 -142.9983016 -0.356928E-07 0.480E-04 1.56 19.8 T 7 -142.9983016 -0.163018E-08 0.439E-04 1.56 21.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.062 sec * total energy : -141.3125931 Eh change -0.1667087E-04 Eh gradient norm : 0.0007422 Eh/α predicted -0.6591627E-05 ( -60.46%) displ. norm : 0.2336338 α lambda -0.1408314E-04 maximum displ.: 0.1485116 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -142.9980763 -0.142998E+03 0.207E-02 1.56 0.0 T 2 -142.9980758 0.499752E-06 0.169E-02 1.56 1.0 T 3 -142.9980755 0.233477E-06 0.150E-02 1.56 1.0 T 4 -142.9980763 -0.770449E-06 0.573E-03 1.56 1.7 T 5 -142.9980767 -0.403469E-06 0.126E-03 1.56 7.5 T 6 -142.9980767 -0.273707E-07 0.457E-04 1.56 20.8 T 7 -142.9980767 -0.735923E-09 0.470E-04 1.56 20.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.062 sec * total energy : -141.3126118 Eh change -0.1869936E-04 Eh gradient norm : 0.0006324 Eh/α predicted -0.7215319E-05 ( -61.41%) displ. norm : 0.3108136 α lambda -0.1895561E-04 maximum displ.: 0.1966877 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -142.9977290 -0.142998E+03 0.274E-02 1.56 0.0 T 2 -142.9977280 0.994326E-06 0.214E-02 1.56 1.0 T 3 -142.9977265 0.152309E-05 0.210E-02 1.56 1.0 T 4 -142.9977289 -0.238383E-05 0.917E-03 1.56 1.0 T 5 -142.9977299 -0.103080E-05 0.190E-03 1.56 5.0 T 6 -142.9977299 -0.601516E-07 0.669E-04 1.56 14.2 T 7 -142.9977299 -0.203872E-08 0.666E-04 1.56 14.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3126372 Eh change -0.2540039E-04 Eh gradient norm : 0.0006429 Eh/α predicted -0.9887981E-05 ( -61.07%) displ. norm : 0.4527829 α lambda -0.2766860E-04 maximum displ.: 0.2858414 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -142.9969826 -0.142997E+03 0.392E-02 1.56 0.0 T 2 -142.9969796 0.300248E-05 0.291E-02 1.56 1.0 T 3 -142.9969701 0.954148E-05 0.330E-02 1.57 1.0 T 4 -142.9969820 -0.118815E-04 0.155E-02 1.56 1.0 T 5 -142.9969845 -0.248087E-05 0.171E-03 1.56 5.5 T 6 -142.9969845 -0.403346E-07 0.859E-04 1.56 11.1 T 7 -142.9969845 -0.114866E-08 0.870E-04 1.56 10.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.062 sec * total energy : -141.3126733 Eh change -0.3605117E-04 Eh gradient norm : 0.0011033 Eh/α predicted -0.1509636E-04 ( -58.13%) displ. norm : 0.5629874 α lambda -0.3482957E-04 maximum displ.: 0.3557926 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -142.9962106 -0.142996E+03 0.489E-02 1.56 0.0 T 2 -142.9962045 0.608853E-05 0.384E-02 1.56 1.0 T 3 -142.9961955 0.901513E-05 0.387E-02 1.57 1.0 T 4 -142.9962088 -0.133278E-04 0.212E-02 1.56 1.0 T 5 -142.9962136 -0.484577E-05 0.187E-03 1.56 5.1 T 6 -142.9962137 -0.419138E-07 0.119E-03 1.56 8.0 T 7 -142.9962137 -0.411961E-08 0.109E-03 1.56 8.7 T 8 -142.9962137 -0.173292E-07 0.517E-04 1.56 18.4 T 9 -142.9962137 -0.108309E-08 0.451E-04 1.56 21.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.062 sec * total energy : -141.3127166 Eh change -0.4330740E-04 Eh gradient norm : 0.0016550 Eh/α predicted -0.1987017E-04 ( -54.12%) displ. norm : 0.5714316 α lambda -0.3875162E-04 maximum displ.: 0.3601147 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -142.9962704 -0.142996E+03 0.482E-02 1.57 0.0 T 2 -142.9962632 0.717770E-05 0.352E-02 1.56 1.0 T 3 -142.9962354 0.278322E-04 0.436E-02 1.57 1.0 T 4 -142.9962703 -0.349043E-04 0.217E-02 1.56 1.0 T 5 -142.9962735 -0.320153E-05 0.152E-03 1.56 6.2 T 6 -142.9962735 -0.197295E-07 0.120E-03 1.56 7.9 T 7 -142.9962735 -0.430538E-08 0.108E-03 1.57 8.8 T 8 -142.9962735 -0.259802E-07 0.566E-04 1.56 16.8 T 9 -142.9962735 0.634969E-09 0.534E-04 1.56 17.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.062 sec * total energy : -141.3127612 Eh change -0.4459034E-04 Eh gradient norm : 0.0016918 Eh/α predicted -0.2218878E-04 ( -50.24%) displ. norm : 0.4676141 α lambda -0.3756836E-04 maximum displ.: 0.2879735 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -142.9975219 -0.142998E+03 0.411E-02 1.57 0.0 T 2 -142.9975141 0.775433E-05 0.319E-02 1.56 1.0 T 3 -142.9974999 0.141673E-04 0.351E-02 1.58 1.0 T 4 -142.9975219 -0.219920E-04 0.213E-02 1.57 1.0 T 5 -142.9975247 -0.280674E-05 0.152E-03 1.57 6.2 T 6 -142.9975248 -0.116143E-07 0.131E-03 1.57 7.2 T 7 -142.9975248 -0.290089E-07 0.951E-04 1.57 10.0 T 8 -142.9975248 -0.173595E-07 0.582E-04 1.57 16.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128038 Eh change -0.4261551E-04 Eh gradient norm : 0.0012740 Eh/α predicted -0.2061150E-04 ( -51.63%) displ. norm : 0.4699647 α lambda -0.3324132E-04 maximum displ.: 0.2814705 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -142.9973053 -0.142997E+03 0.424E-02 1.57 0.0 T 2 -142.9972966 0.870745E-05 0.282E-02 1.57 1.0 T 3 -142.9972012 0.953934E-04 0.462E-02 1.59 1.0 T 4 -142.9973063 -0.105100E-03 0.193E-02 1.57 1.0 T 5 -142.9973083 -0.201380E-05 0.179E-03 1.57 5.3 T 6 -142.9973083 -0.163938E-07 0.101E-03 1.57 9.4 T 7 -142.9973084 -0.944053E-08 0.814E-04 1.57 11.7 T 8 -142.9973084 -0.188762E-07 0.318E-04 1.57 29.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128368 Eh change -0.3303811E-04 Eh gradient norm : 0.0012011 Eh/α predicted -0.1825471E-04 ( -44.75%) displ. norm : 0.2408834 α lambda -0.3060585E-04 maximum displ.: 0.1069559 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -143.0011681 -0.143001E+03 0.245E-02 1.58 0.0 T 2 -143.0011645 0.358895E-05 0.179E-02 1.57 1.0 T 3 -143.0011484 0.160494E-04 0.258E-02 1.58 1.0 T 4 -143.0011697 -0.213182E-04 0.107E-02 1.58 1.0 T 5 -143.0011708 -0.104672E-05 0.331E-03 1.58 2.9 T 6 -143.0011709 -0.130820E-06 0.129E-03 1.58 7.4 T 7 -143.0011709 -0.581295E-08 0.141E-03 1.58 6.7 T 8 -143.0011710 -0.543589E-07 0.814E-04 1.58 11.7 T 9 -143.0011710 -0.291006E-07 0.582E-04 1.58 16.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128430 Eh change -0.6178807E-05 Eh gradient norm : 0.0027519 Eh/α predicted -0.1570246E-04 ( 154.13%) displ. norm : 0.1649921 α lambda -0.2588344E-04 maximum displ.: 0.1012610 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -142.9990212 -0.142999E+03 0.170E-02 1.58 0.0 T 2 -142.9990206 0.620812E-06 0.132E-02 1.58 1.0 T 3 -142.9990196 0.975830E-06 0.131E-02 1.58 1.0 T 4 -142.9990211 -0.147691E-05 0.758E-03 1.58 1.3 T 5 -142.9990217 -0.584786E-06 0.108E-03 1.58 8.8 T 6 -142.9990217 -0.183564E-07 0.503E-04 1.58 18.9 T 7 -142.9990217 0.196556E-08 0.536E-04 1.58 17.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.3128591 Eh change -0.1607198E-04 Eh gradient norm : 0.0010305 Eh/α predicted -0.1329600E-04 ( -17.27%) displ. norm : 0.0373311 α lambda -0.7728510E-05 maximum displ.: 0.0139297 α in ANC's #18, #9, #27, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -142.9979325 -0.142998E+03 0.702E-03 1.58 0.0 T 2 -142.9979322 0.313161E-06 0.777E-03 1.58 1.2 T 3 -142.9979326 -0.397874E-06 0.426E-03 1.58 2.2 T 4 -142.9979326 -0.306978E-07 0.368E-03 1.58 2.6 T 5 -142.9979327 -0.125854E-06 0.746E-04 1.58 12.7 T 6 -142.9979327 -0.955708E-08 0.533E-04 1.58 17.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128655 Eh change -0.6441296E-05 Eh gradient norm : 0.0007488 Eh/α predicted -0.3869815E-05 ( -39.92%) displ. norm : 0.0434595 α lambda -0.4256575E-05 maximum displ.: 0.0181994 α in ANC's #8, #2, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -142.9977349 -0.142998E+03 0.485E-03 1.57 0.0 T 2 -142.9977348 0.172219E-06 0.634E-03 1.57 1.5 T 3 -142.9977350 -0.236407E-06 0.230E-03 1.57 4.1 T 4 -142.9977349 0.632543E-07 0.261E-03 1.57 3.6 T 5 -142.9977350 -0.932905E-07 0.369E-04 1.57 25.7 T 6 -142.9977350 -0.197082E-08 0.293E-04 1.57 32.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128709 Eh change -0.5367874E-05 Eh gradient norm : 0.0006044 Eh/α predicted -0.2134054E-05 ( -60.24%) displ. norm : 0.1147244 α lambda -0.8555682E-05 maximum displ.: 0.0494755 α in ANC's #8, #5, #12, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -142.9979389 -0.142998E+03 0.112E-02 1.57 0.0 T 2 -142.9979380 0.859194E-06 0.142E-02 1.57 1.0 T 3 -142.9979391 -0.115142E-05 0.553E-03 1.57 1.7 T 4 -142.9979389 0.289800E-06 0.524E-03 1.57 1.8 T 5 -142.9979393 -0.434597E-06 0.658E-04 1.57 14.4 T 6 -142.9979393 -0.717054E-08 0.399E-04 1.57 23.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128786 Eh change -0.7719215E-05 Eh gradient norm : 0.0004558 Eh/α predicted -0.4306221E-05 ( -44.21%) displ. norm : 0.0556293 α lambda -0.2557991E-05 maximum displ.: 0.0302088 α in ANC's #5, #6, #1, ... * RMSD in coord.: 0.4132048 α energy gain -0.4696467E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9745316591326270E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010024 0.010074 0.010225 0.010247 0.010277 0.010489 0.010494 0.010838 0.010933 0.011115 0.011275 Highest eigenvalues 1.300601 1.404743 1.412318 1.436809 1.523386 1.526688 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -142.9978868 -0.142998E+03 0.494E-03 1.57 0.0 T 2 -142.9978868 0.407343E-07 0.537E-03 1.57 1.8 T 3 -142.9978868 -0.711396E-07 0.280E-03 1.57 3.4 T 4 -142.9978868 -0.109662E-07 0.112E-03 1.57 8.5 T 5 -142.9978868 -0.651184E-08 0.388E-04 1.57 24.5 T 6 -142.9978868 -0.138394E-08 0.203E-04 1.57 46.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.062 sec * total energy : -141.3128814 Eh change -0.2831267E-05 Eh gradient norm : 0.0004024 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0140633 α lambda -0.2128559E-06 maximum displ.: 0.0052821 α in ANC's #2, #29, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 67 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0180742 Eh -11.3417 kcal/mol total RMSD : 1.1853458 a0 0.6273 Å total power (kW/mol): -0.7082664 (step) -3.5609 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.326 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 1.101 sec ( 8.262%) ANC generation ... 0 min, 0.049 sec ( 0.368%) coordinate transformation ... 0 min, 0.006 sec ( 0.042%) single point calculation ... 0 min, 12.080 sec ( 90.646%) optimization log ... 0 min, 0.036 sec ( 0.267%) hessian update ... 0 min, 0.007 sec ( 0.049%) rational function ... 0 min, 0.027 sec ( 0.204%) ================ final structure: ================ 111 xtb: 6.5.1 (b24c23e) N -2.67138013297780 -3.61038077508433 2.67624995862911 C -2.02296953590883 -4.52411256382461 1.75243084148974 C -2.26445796183792 -5.98102549983456 2.14257169458012 N -3.64737744400429 -6.16229255737363 2.52524607555627 C -4.55600435129802 -6.07681181664906 1.40486979461831 C -5.94811804598886 -5.69369953697746 1.89909842036580 N -5.88556746591406 -4.73583635562439 2.99297952372253 Mo -4.08984702180683 -4.41150526221736 3.84865288951499 N -3.17801927049491 -5.70576485162401 5.04627127953671 C -3.20674993813661 -7.11424188635431 4.72245565136012 C -3.87333892648120 -7.32670706709809 3.35623559932985 H -3.76878783414498 -7.69754724616056 5.47587436628304 H -2.19160452292911 -7.54439666080389 4.68624953591819 H -4.95248357210368 -7.44030247633371 3.49517227679511 H -3.49035929702322 -8.24846376560439 2.88320753462318 H -6.48655253928602 -5.28382111450055 1.03149011010508 H -6.49282576688340 -6.60781543562185 2.19901121239634 H -4.20019143978269 -5.29205189065808 0.73180762689002 H -4.59935437783166 -7.02161521314038 0.83398972041651 H -0.93240205101959 -4.38991655336654 1.74201071235841 H -2.36484154828026 -4.35521938817014 0.71259726654809 H -1.63493285981837 -6.21169159125957 3.00487412301997 H -1.97334444957844 -6.65028127279066 1.31315645020761 C -2.44881950794897 -2.19353228681914 2.32867850761505 C -1.04158001251027 -1.90158817621556 1.74953132728700 C 0.12749866301967 -2.19055752780135 2.69419515949082 C 1.46001769585757 -2.17865919158864 1.94353043484907 C 2.63041881368558 -2.57831827714729 2.82508187365448 Cl 2.53974175951714 -4.31700442796217 3.25792962571953 C -2.66576357649683 -1.31730922965164 3.57244382517544 C -2.77568773108394 0.17502369356337 3.27502001431943 C -3.89912703040421 0.44617013547969 2.28255975188657 C -3.65217590596093 -0.32365499684825 0.99129222940790 C -3.51417791165618 -1.81837564072294 1.26394876578425 C -7.23232704118278 -4.42488348335833 3.49672983480816 C -7.73663353213042 -5.59364828446745 4.40122683099370 C -6.81277691054196 -5.87897528715166 5.57965119577824 C -6.94827762086040 -7.30033423022757 6.13088986629509 C -8.29691901940953 -7.51342585500839 6.79980389041197 Cl -8.40428681713117 -9.16827526302732 7.48514124428989 C -7.25751949270537 -3.13029110608415 4.32643050360902 C -7.04053971916535 -1.88035204288155 3.47960085614082 C -8.05587793584072 -1.75819576722823 2.35115776336904 C -8.02041063775142 -3.02426883065226 1.50556549224466 C -8.30403329007717 -4.23317161488659 2.39175514434098 C -2.59401615782260 -5.34473035206862 6.34981949231523 C -3.77874382440061 -5.13748696419696 7.32459182161632 C -3.47488639818403 -4.57039311580173 8.70830735535443 C -4.76910276175995 -4.34650033541130 9.49140684358318 C -4.52471593614745 -3.75130436064611 10.86701165110704 Cl -3.63879050802118 -4.89812496273449 11.92724144804954 C -1.61033916793984 -6.39055993681734 6.91925716264243 C -0.24972795268921 -6.30309179325483 6.23143734084287 C 0.46640743092934 -5.00684605499965 6.62807282920476 C -0.54473649403326 -3.91437043935160 6.99212475033081 C -1.80715474406936 -4.02660658531616 6.14243127051873 H -0.90480273204170 -2.45530251924539 0.81804492750029 H -1.00892155676441 -0.84591264811084 1.48364098399308 H -0.00814210045507 -3.15701674509046 3.18265993068275 H 0.16193561835242 -1.43369035529430 3.47819209429925 H 1.41347563556433 -2.85314617222806 1.08523812963122 H 1.65542372330531 -1.17221055786171 1.56622832958871 H 2.63223535729889 -2.02783765420857 3.76511589259159 H 3.58262249271214 -2.44760081622606 2.31187279593302 H -3.58585758760105 -1.66161173934351 4.05223603171488 H -1.85846926126730 -1.49902108322867 4.28124677896877 H -1.83568035087191 0.56509502087015 2.87730578298534 H -2.97718794555421 0.70072686297095 4.21042666763778 H -3.96707564447034 1.51564620464104 2.06994594591567 H -4.84454726020293 0.12490317394562 2.72165742602279 H -2.74850726685356 0.05345560756866 0.50720848709469 H -4.48206014519919 -0.16482578168131 0.29754540738910 H -3.28524250154894 -2.32952921386456 0.32300682586811 H -4.46878777614949 -2.20955920083641 1.63989816193347 H -8.73504235785684 -5.33902922256099 4.75795715545611 H -7.83385638950665 -6.49478411102760 3.78895528650078 H -7.00682505323739 -5.16509989797822 6.38038649733182 H -5.77367002467626 -5.71349261843939 5.24144013589221 H -6.16120242852468 -7.47994496173756 6.86624708967751 H -6.82831828392852 -8.03165843878434 5.32754666885952 H -9.11893265351127 -7.42161558895606 6.09242587315289 H -8.43906207428800 -6.82296187082565 7.63028900578740 H -6.44703816666453 -3.16639337838602 5.05676129902812 H -8.21683732027961 -3.06676254298459 4.84330796223997 H -7.08658686408923 -1.00204585677506 4.12623086316313 H -6.02921170646640 -1.94389413110757 3.07122246911247 H -7.83252604825671 -0.88436706317716 1.73510071079421 H -9.05782428639614 -1.62768085532952 2.76825155125084 H -7.03302509296303 -3.11536593734525 1.04634131809835 H -8.76436952665006 -2.97184441267357 0.70601920920274 H -8.42471065082803 -5.13617608739782 1.79069566365429 H -9.25833540316949 -4.06601053246519 2.89682628345820 H -4.44787779909862 -4.44391544630913 6.80554280267711 H -4.28913343646935 -6.09806354727633 7.44292149301710 H -2.83854956655688 -5.25029228877952 9.27765665930620 H -2.96065950760680 -3.61523050055858 8.60759967805194 H -5.30795170053620 -5.29037474160735 9.59549949112878 H -5.40384078540195 -3.65039917078506 8.93880621522847 H -3.90977902395294 -2.85391190590102 10.80894149461342 H -5.46015085414735 -3.53153436052158 11.38052321861204 H -2.01946944682630 -7.39858976184171 6.85221393789030 H -1.46604739230247 -6.18659366937440 7.97943497238037 H -0.38562189963831 -6.32297513889420 5.14788512964979 H 0.36313945142254 -7.16739201074422 6.49861920314908 H 1.12355772910827 -5.18981829944891 7.48096039964164 H 1.09422298101085 -4.67657019391879 5.79922005559527 H -0.09404872408883 -2.93206784444841 6.83894795291697 H -0.80003034040889 -3.98957928513921 8.04874195997518 H -2.47847214296494 -3.18858128441307 6.32707494645874 H -1.53230274320840 -3.97387179275319 5.08371191424752 N -4.46888153686374 -3.15505925973427 4.94982406574228 Bond Distances (Angstroems) --------------------------- N1-C2=1.4522 N1-Mo8=2.0071 N1-C24=1.4757 C2-N1=1.4522 C2-C3=1.5275 C2-H20=1.0988 C2-H21=1.1075 C3-C2=1.5275 C3-N4=1.4463 C3-H22=1.0923 C3-H23=1.1048 N4-C3=1.4463 N4-C5=1.4450 N4-Mo8=2.2388 N4-C11=1.4483 C5-N4=1.4450 C5-C6=1.5261 C5-H18=1.0934 C5-H19=1.1047 C6-C5=1.5261 C6-N7=1.4553 C6-H16=1.1003 C6-H17=1.1056 N7-C6=1.4553 N7-Mo8=2.0154 N7-C35=1.4711 Mo8-N1=2.0071 Mo8-N4=2.2388 Mo8-N7=2.0154 Mo8-N9=1.9852 Mo8-N111=1.7132 N9-Mo8=1.9852 N9-C10=1.4455 N9-C46=1.4733 C10-N9=1.4455 C10-C11=1.5349 C10-H12=1.1062 C10-H13=1.1031 C11-N4=1.4483 C11-C10=1.5349 C11-H14=1.0940 C11-H15=1.1046 H12-C10=1.1062 H13-C10=1.1031 H14-C11=1.0940 H15-C11=1.1046 H16-C6=1.1003 H17-C6=1.1056 H18-C5=1.0934 H19-C5=1.1047 H20-C2=1.0988 H21-C2=1.1075 H22-C3=1.0923 H23-C3=1.1048 C24-N1=1.4757 C24-C25=1.5495 C24-C30=1.5368 C24-C34=1.5522 C25-C24=1.5495 C25-C26=1.5306 C25-H57=1.0922 C25-H58=1.0891 C26-C25=1.5306 C26-C27=1.5295 C26-H59=1.0913 C26-H60=1.0903 C27-C26=1.5295 C27-C28=1.5188 C27-H61=1.0926 C27-H62=1.0925 C28-C27=1.5188 C28-Cl29=1.7940 C28-H63=1.0894 C28-H64=1.0896 Cl29-C28=1.7940 C30-C24=1.5368 C30-C31=1.5256 C30-H65=1.0933 C30-H66=1.0896 C31-C30=1.5256 C31-C32=1.5234 C31-H67=1.0927 C31-H68=1.0918 C32-C31=1.5234 C32-C33=1.5235 C32-H69=1.0925 C32-H70=1.0908 C33-C32=1.5235 C33-C34=1.5256 C33-H71=1.0923 C33-H72=1.0933 C34-C24=1.5522 C34-C33=1.5256 C34-H73=1.0950 C34-H74=1.0980 C35-N7=1.4711 C35-C36=1.5616 C35-C41=1.5379 C35-C45=1.5512 C36-C35=1.5616 C36-C37=1.5243 C36-H75=1.0904 C36-H76=1.0938 C37-C36=1.5243 C37-C38=1.5305 C37-H77=1.0902 C37-H78=1.1052 C38-C37=1.5305 C38-C39=1.5204 C38-H79=1.0920 C38-H80=1.0930 C39-C38=1.5204 C39-Cl40=1.7944 C39-H81=1.0884 C39-H82=1.0893 Cl40-C39=1.7944 C41-C35=1.5379 C41-C42=1.5253 C41-H83=1.0916 C41-H84=1.0916 C42-C41=1.5253 C42-C43=1.5229 C42-H85=1.0916 C42-H86=1.0925 C43-C42=1.5229 C43-C44=1.5229 C43-H87=1.0922 C43-H88=1.0931 C44-C43=1.5229 C44-C45=1.5255 C44-H89=1.0928 C44-H90=1.0934 C45-C35=1.5512 C45-C44=1.5255 C45-H91=1.0914 C45-H92=1.0926 C46-N9=1.4733 C46-C47=1.5481 C46-C52=1.5446 C46-C56=1.5491 C47-C46=1.5481 C47-C48=1.5260 C47-H93=1.0946 C47-H94=1.0942 C48-C47=1.5260 C48-C49=1.5292 C48-H95=1.0915 C48-H96=1.0895 C49-C48=1.5292 C49-C50=1.5186 C49-H97=1.0918 C49-H98=1.0922 C50-C49=1.5186 C50-Cl51=1.7956 C50-H99=1.0894 C50-H100=1.0895 Cl51-C50=1.7956 C52-C46=1.5446 C52-C53=1.5271 C52-H101=1.0900 C52-H102=1.0892 C53-C52=1.5271 C53-C54=1.5331 C53-H103=1.0922 C53-H104=1.0927 C54-C53=1.5331 C54-C55=1.5325 C54-H105=1.0921 C54-H106=1.0910 C55-C54=1.5325 C55-C56=1.5259 C55-H107=1.0916 C55-H108=1.0896 C56-C46=1.5491 C56-C55=1.5259 C56-H109=1.0895 C56-H110=1.0951 H57-C25=1.0922 H58-C25=1.0891 H59-C26=1.0913 H60-C26=1.0903 H61-C27=1.0926 H62-C27=1.0925 H63-C28=1.0894 H64-C28=1.0896 H65-C30=1.0933 H66-C30=1.0896 H67-C31=1.0927 H68-C31=1.0918 H69-C32=1.0925 H70-C32=1.0908 H71-C33=1.0923 H72-C33=1.0933 H73-C34=1.0950 H74-C34=1.0980 H75-C36=1.0904 H76-C36=1.0938 H77-C37=1.0902 H78-C37=1.1052 H79-C38=1.0920 H80-C38=1.0930 H81-C39=1.0884 H82-C39=1.0893 H83-C41=1.0916 H84-C41=1.0916 H85-C42=1.0916 H86-C42=1.0925 H87-C43=1.0922 H88-C43=1.0931 H89-C44=1.0928 H90-C44=1.0934 H91-C45=1.0914 H92-C45=1.0926 H93-C47=1.0946 H94-C47=1.0942 H95-C48=1.0915 H96-C48=1.0895 H97-C49=1.0918 H98-C49=1.0922 H99-C50=1.0894 H100-C50=1.0895 H101-C52=1.0900 H102-C52=1.0892 H103-C53=1.0922 H104-C53=1.0927 H105-C54=1.0921 H106-C54=1.0910 H107-C55=1.0916 H108-C55=1.0896 H109-C56=1.0895 H110-C56=1.0951 N111-Mo8=1.7132 C H Rav=1.0937 sigma=0.0048 Rmin=1.0884 Rmax=1.1075 66 C C Rav=1.5321 sigma=0.0109 Rmin=1.5186 Rmax=1.5616 33 N C Rav=1.4570 sigma=0.0121 Rmin=1.4450 Rmax=1.4757 9 Cl C Rav=1.7947 sigma=0.0007 Rmin=1.7940 Rmax=1.7956 3 Mo N Rav=1.9919 sigma=0.1670 Rmin=1.7132 Rmax=2.2388 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.85 C24-N1-C2=112.76 C24-N1-Mo8=128.86 C3-C2-N1=111.54 H20-C2-N1=111.86 H20-C2-C3=106.01 H21-C2-N1=111.31 H21-C2-C3=109.66 H21-C2-H20=106.19 N4-C3-C2=109.77 H22-C3-C2=108.18 H22-C3-N4=108.41 H23-C3-C2=110.14 H23-C3-N4=112.00 H23-C3-H22=108.23 C5-N4-C3=112.87 Mo8-N4-C3=104.32 Mo8-N4-C5=106.72 C11-N4-C3=113.69 C11-N4-C5=113.22 C11-N4-Mo8=104.99 C6-C5-N4=109.71 H18-C5-N4=108.37 H18-C5-C6=108.42 H19-C5-N4=112.01 H19-C5-C6=110.26 H19-C5-H18=107.97 N7-C6-C5=111.68 H16-C6-C5=106.53 H16-C6-N7=111.63 H17-C6-C5=109.25 H17-C6-N7=111.19 H17-C6-H16=106.31 Mo8-N7-C6=117.60 C35-N7-C6=110.93 C35-N7-Mo8=129.51 N4-Mo8-N1= 80.05 N7-Mo8-N1=116.48 N7-Mo8-N4= 78.42 N9-Mo8-N1=106.74 N9-Mo8-N4= 75.88 N9-Mo8-N7=124.09 N111-Mo8-N1=103.83 N111-Mo8-N4=175.72 N111-Mo8-N7=101.17 N111-Mo8-N9=101.07 C10-N9-Mo8=119.41 C46-N9-Mo8=123.79 C46-N9-C10=116.41 C11-C10-N9=110.05 H12-C10-N9=111.80 H12-C10-C11=108.21 H13-C10-N9=111.66 H13-C10-C11=108.45 H13-C10-H12=106.52 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=343.27 C3-C2-N1-C24=179.67 H20-C2-N1-Mo8=224.73 H20-C2-N1-C24= 61.13 H21-C2-N1-Mo8=106.11 H21-C2-N1-C24=302.51 N4-C3-C2-N1= 42.96 N4-C3-C2-H20=164.94 N4-C3-C2-H21=279.18 H22-C3-C2-N1=284.85 H22-C3-C2-H20= 46.83 H22-C3-C2-H21=161.07 H23-C3-C2-N1=166.74 H23-C3-C2-H20=288.72 H23-C3-C2-H21= 42.96 C5-N4-C3-C2= 70.70 C5-N4-C3-H22=188.67 C5-N4-C3-H23=308.02 Mo8-N4-C3-C2=315.23 Mo8-N4-C3-H22= 73.20 Mo8-N4-C3-H23=192.55 C11-N4-C3-C2=201.43 C11-N4-C3-H22=319.40 C11-N4-C3-H23= 78.75 C6-C5-N4-C3=203.52 C6-C5-N4-Mo8=317.54 C6-C5-N4-C11= 72.56 H18-C5-N4-C3=321.73 H18-C5-N4-Mo8= 75.75 H18-C5-N4-C11=190.77 H19-C5-N4-C3= 80.73 H19-C5-N4-Mo8=194.75 H19-C5-N4-C11=309.77 N7-C6-C5-N4= 37.34 N7-C6-C5-H18=279.17 N7-C6-C5-H19=161.16 H16-C6-C5-N4=159.46 H16-C6-C5-H18= 41.29 H16-C6-C5-H19=283.28 H17-C6-C5-N4=273.91 H17-C6-C5-H18=155.74 H17-C6-C5-H19= 37.73 Mo8-N7-C6-C5=348.18 Mo8-N7-C6-H16=229.04 Mo8-N7-C6-H17=110.50 C35-N7-C6-C5=182.58 C35-N7-C6-H16= 63.43 C35-N7-C6-H17=304.90 N4-Mo8-N1-C2=353.67 N4-Mo8-N1-C24=154.14 N7-Mo8-N1-C2=282.03 N7-Mo8-N1-C24= 82.51 N9-Mo8-N1-C2= 65.52 N9-Mo8-N1-C24=225.99 N111-Mo8-N1-C2=171.81 N111-Mo8-N1-C24=332.29 N1-Mo8-N4-C3= 28.64 N1-Mo8-N4-C5=268.93 N1-Mo8-N4-C11=148.48 N7-Mo8-N4-C3=148.51 N7-Mo8-N4-C5= 28.80 N7-Mo8-N4-C11=268.36 N9-Mo8-N4-C3=278.41 N9-Mo8-N4-C5=158.71 N9-Mo8-N4-C11= 38.26 N111-Mo8-N4-C3=233.52 N111-Mo8-N4-C5=113.81 N111-Mo8-N4-C11=353.37 N1-Mo8-N7-C6= 63.61 N1-Mo8-N7-C35=226.09 N4-Mo8-N7-C6=351.02 N4-Mo8-N7-C35=153.50 N9-Mo8-N7-C6=287.08 N9-Mo8-N7-C35= 89.56 N111-Mo8-N7-C6=175.37 N111-Mo8-N7-C35=337.85 C10-N9-Mo8-N1=260.99 C10-N9-Mo8-N4=335.81 C10-N9-Mo8-N7= 40.96 C10-N9-Mo8-N111=152.73 C46-N9-Mo8-N1= 88.47 C46-N9-Mo8-N4=163.29 C46-N9-Mo8-N7=228.45 C46-N9-Mo8-N111=340.21 C11-C10-N9-Mo8= 5.51 C11-C10-N9-C46=178.57 H12-C10-N9-Mo8=245.22 H12-C10-N9-C46= 58.28 H13-C10-N9-Mo8=126.00 H13-C10-N9-C46=299.06 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 270 : : # atomic orbitals 266 : : # shells 160 : : # electrons 262 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -142.9978868 -0.142998E+03 0.212E-04 1.57 0.0 T 2 -142.9978868 0.336598E-09 0.390E-04 1.57 24.3 T 3 -142.9978869 -0.819000E-09 0.107E-04 1.57 88.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0559809 -28.7347 ... ... ... ... 125 2.0000 -0.3871262 -10.5342 126 2.0000 -0.3504205 -9.5354 127 2.0000 -0.3433689 -9.3435 128 2.0000 -0.3266045 -8.8874 129 2.0000 -0.3213856 -8.7453 130 2.0000 -0.3169826 -8.6255 131 2.0000 -0.2745902 -7.4720 (HOMO) 132 -0.2168348 -5.9004 (LUMO) 133 -0.2086900 -5.6787 134 -0.1635447 -4.4503 135 -0.1613145 -4.3896 136 -0.1605525 -4.3689 ... ... ... 266 2.0242865 55.0836 ------------------------------------------------------------- HL-Gap 0.0577554 Eh 1.5716 eV Fermi-level -0.2457125 Eh -6.6862 eV SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.003 sec ( 2.422%) Dispersion ... 0 min, 0.003 sec ( 2.174%) classical contributions ... 0 min, 0.000 sec ( 0.201%) integral evaluation ... 0 min, 0.013 sec ( 10.310%) iterations ... 0 min, 0.041 sec ( 33.398%) molecular gradient ... 0 min, 0.062 sec ( 50.265%) printout ... 0 min, 0.001 sec ( 1.190%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.312881422120 Eh :: :: total w/o Gsasa/hb -141.274707492874 Eh :: :: gradient norm 0.000401820322 Eh/a0 :: :: HOMO-LUMO gap 1.571605241235 eV :: ::.................................................:: :: SCC energy -142.997886850155 Eh :: :: -> isotropic ES 0.129800542105 Eh :: :: -> anisotropic ES 0.020902286742 Eh :: :: -> anisotropic XC 0.086744374231 Eh :: :: -> dispersion -0.152109003173 Eh :: :: -> Gsolv -0.048980278188 Eh :: :: -> Gelec -0.010806348943 Eh :: :: -> Gsasa -0.042697809117 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.675332585904 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 74.71 min estimated wall time 6.23 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.97 12.79 18.33 19.80 23.48 24.50 eigval : 31.48 34.34 38.42 45.28 48.93 58.77 eigval : 70.03 72.47 75.36 82.08 93.03 93.45 eigval : 97.05 103.99 111.83 122.46 125.53 138.67 eigval : 147.72 152.53 155.34 161.60 165.19 167.91 eigval : 182.39 190.26 203.28 206.98 215.85 220.78 eigval : 232.56 237.66 240.30 247.74 249.72 257.45 eigval : 262.64 266.52 278.80 280.30 291.92 299.86 eigval : 302.48 308.37 321.40 334.36 342.20 344.35 eigval : 347.33 355.95 360.55 367.62 370.83 374.64 eigval : 381.03 384.10 408.48 423.26 427.62 438.21 eigval : 440.94 451.24 460.42 464.89 485.18 490.71 eigval : 502.11 524.93 525.99 531.41 535.50 566.47 eigval : 576.85 586.24 624.46 632.35 643.22 666.45 eigval : 671.02 733.02 771.66 782.84 786.51 789.07 eigval : 794.06 798.72 799.53 807.85 813.42 816.92 eigval : 823.58 842.54 849.87 857.78 864.25 868.11 eigval : 874.72 884.91 891.14 897.39 898.12 908.59 eigval : 910.97 922.27 935.88 940.94 944.60 949.99 eigval : 957.69 962.66 967.60 969.87 972.91 975.70 eigval : 985.07 985.90 991.32 998.42 1003.68 1006.63 eigval : 1010.91 1020.82 1039.04 1047.60 1050.34 1054.10 eigval : 1055.21 1061.18 1063.10 1065.97 1068.19 1072.62 eigval : 1077.38 1079.34 1083.91 1087.86 1092.17 1092.62 eigval : 1094.57 1100.41 1102.77 1104.22 1107.23 1107.76 eigval : 1111.50 1115.05 1117.56 1120.66 1124.04 1124.83 eigval : 1137.72 1145.90 1147.85 1148.90 1156.00 1159.62 eigval : 1161.60 1163.99 1166.03 1166.79 1172.46 1175.66 eigval : 1177.31 1178.31 1191.80 1207.20 1209.01 1215.03 eigval : 1216.98 1226.60 1228.41 1231.88 1234.40 1238.48 eigval : 1241.42 1243.67 1246.39 1248.93 1250.44 1252.36 eigval : 1254.21 1254.87 1255.70 1259.93 1261.87 1265.93 eigval : 1267.80 1268.94 1269.77 1276.21 1281.76 1283.19 eigval : 1293.60 1295.66 1298.18 1312.68 1315.81 1326.47 eigval : 1328.05 1329.60 1334.73 1335.51 1336.80 1338.25 eigval : 1339.16 1340.78 1341.31 1343.02 1343.82 1344.33 eigval : 1347.00 1347.49 1349.65 1351.10 1355.03 1355.93 eigval : 1358.20 1361.11 1363.76 1365.00 1365.54 1367.47 eigval : 1427.32 1427.46 1435.21 1435.46 1458.24 1463.56 eigval : 1466.51 1467.44 1468.22 1469.86 1471.61 1473.46 eigval : 1475.39 1479.77 1482.62 1482.96 1485.15 1485.76 eigval : 1486.57 1489.03 1490.43 1491.11 1495.05 1497.20 eigval : 1500.42 1502.26 1507.05 1508.25 1512.36 1515.07 eigval : 1532.55 1535.61 1536.75 2751.58 2769.13 2779.39 eigval : 2802.06 2818.44 2818.87 2825.90 2832.57 2865.89 eigval : 2886.18 2899.89 2929.53 2930.58 2940.60 2941.33 eigval : 2942.08 2942.55 2948.12 2948.65 2952.07 2952.75 eigval : 2953.96 2955.75 2956.97 2957.93 2961.20 2961.40 eigval : 2962.42 2964.37 2964.46 2964.71 2966.53 2967.40 eigval : 2969.94 2970.20 2972.19 2972.99 2975.10 2975.97 eigval : 2976.59 2978.45 2978.80 2979.48 2979.73 2980.13 eigval : 2980.73 2981.58 2982.34 2985.59 2986.28 2987.17 eigval : 2987.42 2988.31 2990.47 2990.57 2992.53 2997.45 eigval : 2997.57 2998.11 3000.22 3001.25 3003.05 3003.69 eigval : 3007.38 3012.31 3016.81 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0559811 -28.7347 ... ... ... ... 119 2.0000 -0.4053073 -11.0290 120 2.0000 -0.4013882 -10.9223 121 2.0000 -0.4001801 -10.8895 122 2.0000 -0.3964310 -10.7874 123 2.0000 -0.3934067 -10.7051 124 2.0000 -0.3886759 -10.5764 125 2.0000 -0.3871266 -10.5343 126 2.0000 -0.3504211 -9.5354 127 2.0000 -0.3433694 -9.3436 128 2.0000 -0.3266051 -8.8874 129 2.0000 -0.3213862 -8.7454 130 2.0000 -0.3169832 -8.6256 131 2.0000 -0.2745909 -7.4720 (HOMO) 132 -0.2168355 -5.9004 (LUMO) 133 -0.2086906 -5.6788 134 -0.1635457 -4.4503 135 -0.1613155 -4.3896 136 -0.1605594 -4.3690 137 -0.1532690 -4.1707 138 -0.1420946 -3.8666 139 -0.0566482 -1.5415 140 -0.0101463 -0.2761 141 0.0111045 0.3022 142 0.0124586 0.3390 ... ... ... 266 2.0242863 55.0836 ------------------------------------------------------------- HL-Gap 0.0577555 Eh 1.5716 eV Fermi-level -0.2457132 Eh -6.6862 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.301 27.757 7.825 2 6 C 3.853 0.037 19.919 6.348 3 6 C 3.867 0.013 20.314 6.409 4 7 N 3.531 -0.115 23.495 7.199 5 6 C 3.840 0.012 20.349 6.417 6 6 C 3.833 0.035 19.966 6.357 7 7 N 2.668 -0.302 27.771 7.827 8 42 Mo 4.891 0.582 358.898 38.964 9 7 N 2.677 -0.307 27.894 7.844 10 6 C 3.828 0.038 19.921 6.351 11 6 C 3.856 0.011 20.352 6.416 12 1 H 0.922 0.017 2.778 2.606 13 1 H 0.923 0.019 2.743 2.590 14 1 H 0.924 0.053 2.281 2.362 15 1 H 0.923 0.020 2.729 2.583 16 1 H 0.923 0.028 2.619 2.531 17 1 H 0.922 0.008 2.925 2.674 18 1 H 0.924 0.051 2.306 2.375 19 1 H 0.922 0.019 2.753 2.595 20 1 H 0.923 0.034 2.534 2.490 21 1 H 0.922 0.004 2.997 2.707 22 1 H 0.924 0.057 2.230 2.335 23 1 H 0.922 0.016 2.797 2.616 24 6 C 3.859 0.086 19.113 6.217 25 6 C 3.805 -0.069 21.825 6.651 26 6 C 3.801 -0.057 21.591 6.616 27 6 C 3.828 -0.061 21.655 6.621 28 6 C 3.714 0.033 20.143 6.413 29 17 Cl 0.913 -0.244 106.884 15.816 30 6 C 3.811 -0.092 22.254 6.715 31 6 C 3.804 -0.060 21.650 6.624 32 6 C 3.806 -0.063 21.714 6.634 33 6 C 3.804 -0.057 21.594 6.616 34 6 C 3.808 -0.060 21.640 6.622 35 6 C 3.862 0.085 19.142 6.222 36 6 C 3.806 -0.073 21.892 6.661 37 6 C 3.801 -0.073 21.895 6.662 38 6 C 3.828 -0.055 21.544 6.605 39 6 C 3.714 0.031 20.174 6.417 40 17 Cl 0.914 -0.244 106.868 15.815 41 6 C 3.812 -0.085 22.104 6.692 42 6 C 3.806 -0.058 21.610 6.618 43 6 C 3.806 -0.059 21.627 6.620 44 6 C 3.805 -0.050 21.473 6.597 45 6 C 3.813 -0.065 21.732 6.635 46 6 C 3.881 0.088 19.077 6.210 47 6 C 3.807 -0.082 22.054 6.685 48 6 C 3.801 -0.061 21.671 6.628 49 6 C 3.826 -0.065 21.727 6.633 50 6 C 3.713 0.032 20.154 6.415 51 17 Cl 0.911 -0.246 106.946 15.821 52 6 C 3.807 -0.065 21.750 6.639 53 6 C 3.803 -0.047 21.412 6.588 54 6 C 3.803 -0.057 21.599 6.616 55 6 C 3.802 -0.060 21.651 6.625 56 6 C 3.816 -0.077 21.961 6.670 57 1 H 0.924 0.025 2.653 2.547 58 1 H 0.925 0.048 2.350 2.397 59 1 H 0.924 0.041 2.430 2.438 60 1 H 0.924 0.044 2.391 2.418 61 1 H 0.924 0.049 2.337 2.391 62 1 H 0.924 0.057 2.231 2.336 63 1 H 0.925 0.072 2.068 2.249 64 1 H 0.925 0.068 2.112 2.273 65 1 H 0.924 0.108 1.713 2.047 66 1 H 0.925 0.043 2.407 2.426 67 1 H 0.924 0.035 2.521 2.483 68 1 H 0.924 0.036 2.504 2.475 69 1 H 0.924 0.033 2.546 2.495 70 1 H 0.924 0.041 2.441 2.443 71 1 H 0.924 0.034 2.529 2.487 72 1 H 0.924 0.030 2.585 2.514 73 1 H 0.924 0.016 2.798 2.616 74 1 H 0.923 0.047 2.352 2.398 75 1 H 0.924 0.038 2.475 2.460 76 1 H 0.924 0.027 2.632 2.537 77 1 H 0.925 0.054 2.271 2.357 78 1 H 0.931 0.090 1.880 2.144 79 1 H 0.924 0.049 2.329 2.386 80 1 H 0.924 0.044 2.402 2.424 81 1 H 0.925 0.073 2.048 2.238 82 1 H 0.925 0.074 2.040 2.234 83 1 H 0.924 0.095 1.833 2.117 84 1 H 0.924 0.034 2.526 2.486 85 1 H 0.924 0.036 2.508 2.477 86 1 H 0.924 0.053 2.279 2.361 87 1 H 0.924 0.030 2.587 2.515 88 1 H 0.924 0.035 2.522 2.484 89 1 H 0.924 0.030 2.591 2.517 90 1 H 0.924 0.027 2.629 2.536 91 1 H 0.924 0.020 2.731 2.584 92 1 H 0.924 0.037 2.494 2.470 93 1 H 0.924 0.081 1.968 2.194 94 1 H 0.924 0.026 2.638 2.540 95 1 H 0.924 0.041 2.429 2.437 96 1 H 0.925 0.048 2.340 2.392 97 1 H 0.924 0.053 2.283 2.363 98 1 H 0.924 0.060 2.194 2.317 99 1 H 0.925 0.072 2.067 2.248 100 1 H 0.925 0.069 2.096 2.264 101 1 H 0.925 0.023 2.683 2.562 102 1 H 0.925 0.045 2.378 2.412 103 1 H 0.924 0.020 2.737 2.587 104 1 H 0.924 0.023 2.685 2.563 105 1 H 0.924 0.028 2.615 2.529 106 1 H 0.924 0.031 2.572 2.508 107 1 H 0.924 0.034 2.527 2.486 108 1 H 0.925 0.039 2.456 2.451 109 1 H 0.925 0.070 2.084 2.257 110 1 H 0.924 0.068 2.105 2.269 111 7 N 0.857 -0.605 37.170 8.853 Mol. C6AA /au·bohr⁶ : 118279.183821 Mol. C8AA /au·bohr⁸ : 3130264.681221 Mol. α(0) /au : 522.030750 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 3.255 -- 8 Mo 1.015 2 C 1.011 24 C 0.974 2 6 C 3.993 -- 1 N 1.011 3 C 0.987 20 H 0.951 21 H 0.946 3 6 C 3.980 -- 2 C 0.987 4 N 0.986 23 H 0.966 22 H 0.952 4 7 N 3.378 -- 11 C 0.988 5 C 0.988 3 C 0.986 8 Mo 0.254 5 6 C 3.981 -- 4 N 0.988 6 C 0.986 19 H 0.965 18 H 0.954 6 6 C 3.994 -- 7 N 1.010 5 C 0.986 16 H 0.952 17 H 0.948 7 7 N 3.256 -- 6 C 1.010 8 Mo 0.999 35 C 0.987 8 42 Mo 7.112 -- 111 N 2.661 1 N 1.015 7 N 0.999 9 N 0.998 4 N 0.254 9 7 N 3.257 -- 10 C 1.015 8 Mo 0.998 46 C 0.974 10 6 C 3.994 -- 9 N 1.015 11 C 0.981 13 H 0.952 12 H 0.951 11 6 C 3.981 -- 4 N 0.988 10 C 0.981 15 H 0.966 14 H 0.952 12 1 H 0.999 -- 10 C 0.951 13 1 H 0.999 -- 10 C 0.952 14 1 H 0.996 -- 11 C 0.952 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.999 -- 6 C 0.952 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.997 -- 5 C 0.954 19 1 H 0.998 -- 5 C 0.965 20 1 H 0.998 -- 2 C 0.951 21 1 H 0.999 -- 2 C 0.946 22 1 H 0.996 -- 3 C 0.952 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.977 -- 30 C 0.976 1 N 0.974 25 C 0.973 34 C 0.959 25 6 C 3.994 -- 26 C 1.006 24 C 0.973 57 H 0.971 58 H 0.967 26 6 C 3.994 -- 27 C 1.006 25 C 1.006 60 H 0.974 59 H 0.966 27 6 C 3.992 -- 28 C 1.018 26 C 1.006 61 H 0.974 62 H 0.966 28 6 C 3.923 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.976 -- 28 C 0.929 30 6 C 3.986 -- 31 C 1.007 24 C 0.976 66 H 0.964 65 H 0.898 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.972 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.974 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.973 34 6 C 3.991 -- 33 C 1.008 73 H 0.971 24 C 0.959 74 H 0.936 35 6 C 3.979 -- 7 N 0.987 41 C 0.975 45 C 0.970 36 C 0.952 36 6 C 3.993 -- 37 C 1.010 75 H 0.973 76 H 0.967 35 C 0.952 37 6 C 3.987 -- 36 C 1.010 38 C 0.998 77 H 0.971 78 H 0.886 38 6 C 3.993 -- 39 C 1.015 37 C 0.998 80 H 0.973 79 H 0.971 39 6 C 3.919 -- 38 C 1.015 82 H 0.978 81 H 0.978 40 Cl 0.931 40 17 Cl 0.972 -- 39 C 0.931 41 6 C 3.991 -- 42 C 1.006 35 C 0.975 84 H 0.974 83 H 0.913 42 6 C 3.994 -- 43 C 1.009 41 C 1.006 85 H 0.976 86 H 0.942 43 6 C 3.998 -- 42 C 1.009 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.969 45 6 C 3.995 -- 44 C 1.008 92 H 0.973 91 H 0.972 35 C 0.970 46 6 C 3.978 -- 52 C 0.978 9 N 0.974 56 C 0.966 47 C 0.962 47 6 C 3.991 -- 48 C 1.007 94 H 0.969 46 C 0.962 93 H 0.929 48 6 C 3.995 -- 47 C 1.007 49 C 1.005 96 H 0.972 95 H 0.970 49 6 C 3.991 -- 50 C 1.019 48 C 1.005 97 H 0.974 98 H 0.964 50 6 C 3.923 -- 49 C 1.019 100 H 0.979 99 H 0.978 51 Cl 0.928 51 17 Cl 0.973 -- 50 C 0.928 52 6 C 3.996 -- 53 C 1.008 46 C 0.978 101 H 0.971 102 H 0.967 53 6 C 3.998 -- 52 C 1.008 54 C 1.004 104 H 0.980 103 H 0.973 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.980 55 6 C 3.997 -- 56 C 1.009 54 C 1.005 107 H 0.977 108 H 0.974 56 6 C 3.990 -- 55 C 1.009 46 C 0.966 109 H 0.952 110 H 0.931 57 1 H 0.999 -- 25 C 0.971 58 1 H 0.997 -- 25 C 0.967 59 1 H 0.998 -- 26 C 0.966 60 1 H 0.998 -- 26 C 0.974 61 1 H 0.998 -- 27 C 0.974 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.987 -- 30 C 0.898 66 1 H 0.998 -- 30 C 0.964 67 1 H 0.997 -- 31 C 0.972 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.974 71 1 H 0.997 -- 33 C 0.973 72 1 H 0.998 -- 33 C 0.976 73 1 H 0.999 -- 34 C 0.971 74 1 H 0.997 -- 34 C 0.936 75 1 H 0.998 -- 36 C 0.973 76 1 H 0.999 -- 36 C 0.967 77 1 H 0.997 -- 37 C 0.971 78 1 H 0.991 -- 37 C 0.886 79 1 H 0.997 -- 38 C 0.971 80 1 H 0.998 -- 38 C 0.973 81 1 H 0.994 -- 39 C 0.978 82 1 H 0.994 -- 39 C 0.978 83 1 H 0.990 -- 41 C 0.913 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.998 -- 42 C 0.976 86 1 H 0.997 -- 42 C 0.942 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.997 -- 43 C 0.976 89 1 H 0.999 -- 44 C 0.969 90 1 H 0.999 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.998 -- 45 C 0.973 93 1 H 0.992 -- 47 C 0.929 94 1 H 0.999 -- 47 C 0.969 95 1 H 0.997 -- 48 C 0.970 96 1 H 0.997 -- 48 C 0.972 97 1 H 0.997 -- 49 C 0.974 98 1 H 0.996 -- 49 C 0.964 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.971 102 1 H 0.998 -- 52 C 0.967 103 1 H 0.999 -- 53 C 0.973 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.980 107 1 H 0.999 -- 55 C 0.977 108 1 H 0.997 -- 55 C 0.974 109 1 H 0.995 -- 56 C 0.952 110 1 H 0.995 -- 56 C 0.931 111 7 N 2.957 -- 8 Mo 2.661 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.037 1.754 -2.238 full: 0.388 -0.115 -3.363 8.609 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 43.168 -15.374 -6.678 19.543 67.486 -36.490 q+dip: 32.354 3.505 31.036 33.084 63.221 -63.390 full: 31.461 3.179 32.827 34.242 61.382 -64.288 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 771.2626992 center of mass at/Å : -3.7526406 -4.4067842 4.6228371 moments of inertia/u·Å² : 0.7832944E+04 0.1027773E+05 0.1355129E+05 rotational constants/cm⁻¹ : 0.2152145E-02 0.1640210E-02 0.1243987E-02 * 108 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4521654 2 6 C 3 6 C 1.5274561 3 6 C 4 7 N 1.4462932 4 7 N 5 6 C 1.4450444 5 6 C 6 6 C 1.5261120 6 6 C 7 7 N 1.4553318 1 7 N 8 42 Mo 2.0070820 7 7 N 8 42 Mo 2.0154355 (max) 8 42 Mo 9 7 N 1.9851520 9 7 N 10 6 C 1.4455068 4 7 N 11 6 C 1.4482623 10 6 C 11 6 C 1.5349397 10 6 C 12 1 H 1.1062422 10 6 C 13 1 H 1.1031158 11 6 C 14 1 H 1.0939656 11 6 C 15 1 H 1.1045653 6 6 C 16 1 H 1.1002983 6 6 C 17 1 H 1.1055597 5 6 C 18 1 H 1.0933727 5 6 C 19 1 H 1.1047339 2 6 C 20 1 H 1.0988425 2 6 C 21 1 H 1.1075448 3 6 C 22 1 H 1.0922795 3 6 C 23 1 H 1.1047987 1 7 N 24 6 C 1.4757368 25 6 C 26 6 C 1.5305680 26 6 C 27 6 C 1.5294595 27 6 C 28 6 C 1.5187823 28 6 C 29 17 Cl 1.7940484 24 6 C 30 6 C 1.5368097 30 6 C 31 6 C 1.5256481 31 6 C 32 6 C 1.5233562 32 6 C 33 6 C 1.5234789 33 6 C 34 6 C 1.5256393 7 7 N 35 6 C 1.4711281 36 6 C 37 6 C 1.5243382 37 6 C 38 6 C 1.5305183 38 6 C 39 6 C 1.5204236 39 6 C 40 17 Cl 1.7943640 35 6 C 41 6 C 1.5378582 41 6 C 42 6 C 1.5253028 42 6 C 43 6 C 1.5228979 43 6 C 44 6 C 1.5229004 44 6 C 45 6 C 1.5255230 9 7 N 46 6 C 1.4733105 47 6 C 48 6 C 1.5259731 48 6 C 49 6 C 1.5291727 49 6 C 50 6 C 1.5186416 50 6 C 51 17 Cl 1.7955916 52 6 C 53 6 C 1.5270920 53 6 C 54 6 C 1.5331089 54 6 C 55 6 C 1.5324651 55 6 C 56 6 C 1.5258690 25 6 C 57 1 H 1.0922338 25 6 C 58 1 H 1.0891351 26 6 C 59 1 H 1.0913477 26 6 C 60 1 H 1.0902684 27 6 C 61 1 H 1.0925954 27 6 C 62 1 H 1.0924649 28 6 C 63 1 H 1.0893560 28 6 C 64 1 H 1.0895700 30 6 C 65 1 H 1.0933060 30 6 C 66 1 H 1.0895619 31 6 C 67 1 H 1.0926785 31 6 C 68 1 H 1.0917655 32 6 C 69 1 H 1.0925204 32 6 C 70 1 H 1.0907974 33 6 C 71 1 H 1.0923217 33 6 C 72 1 H 1.0932609 34 6 C 73 1 H 1.0950166 34 6 C 74 1 H 1.0980176 36 6 C 75 1 H 1.0903705 36 6 C 76 1 H 1.0937892 37 6 C 77 1 H 1.0901605 37 6 C 78 1 H 1.1052215 38 6 C 79 1 H 1.0920155 38 6 C 80 1 H 1.0929711 39 6 C 81 1 H 1.0883563 (min) 39 6 C 82 1 H 1.0893351 41 6 C 83 1 H 1.0915890 41 6 C 84 1 H 1.0915535 42 6 C 85 1 H 1.0916376 42 6 C 86 1 H 1.0925178 43 6 C 87 1 H 1.0922404 43 6 C 88 1 H 1.0931139 44 6 C 89 1 H 1.0927561 44 6 C 90 1 H 1.0933881 45 6 C 91 1 H 1.0914453 45 6 C 92 1 H 1.0925806 47 6 C 93 1 H 1.0946204 47 6 C 94 1 H 1.0941696 48 6 C 95 1 H 1.0914881 48 6 C 96 1 H 1.0894527 49 6 C 97 1 H 1.0918299 49 6 C 98 1 H 1.0921616 50 6 C 99 1 H 1.0894186 50 6 C 100 1 H 1.0895098 52 6 C 101 1 H 1.0899572 52 6 C 102 1 H 1.0892197 53 6 C 103 1 H 1.0922216 53 6 C 104 1 H 1.0927066 54 6 C 105 1 H 1.0921276 54 6 C 106 1 H 1.0909774 55 6 C 107 1 H 1.0915591 55 6 C 108 1 H 1.0896199 56 6 C 109 1 H 1.0895168 56 6 C 110 1 H 1.0950851 8 42 Mo 111 7 N 1.7131556 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0936700 1.1075448 1.0883563 6 C 6 C 26 1.5270898 1.5378582 1.5186416 6 C 7 N 9 1.4569755 1.4757368 1.4450444 6 C 17 Cl 3 1.7946680 1.7955916 1.7940484 7 N 42 Mo 4 1.9302063 2.0154355 1.7131556 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.97 12.79 18.33 19.80 23.48 24.50 eigval : 31.48 34.34 38.42 45.28 48.93 58.77 eigval : 70.03 72.47 75.36 82.08 93.03 93.45 eigval : 97.05 103.99 111.83 122.46 125.53 138.67 eigval : 147.72 152.53 155.34 161.60 165.19 167.91 eigval : 182.39 190.26 203.28 206.98 215.85 220.78 eigval : 232.56 237.66 240.30 247.74 249.72 257.45 eigval : 262.64 266.52 278.80 280.30 291.92 299.86 eigval : 302.48 308.37 321.40 334.36 342.20 344.35 eigval : 347.33 355.95 360.55 367.62 370.83 374.64 eigval : 381.03 384.10 408.48 423.26 427.62 438.21 eigval : 440.94 451.24 460.42 464.89 485.18 490.71 eigval : 502.11 524.93 525.99 531.41 535.50 566.47 eigval : 576.85 586.24 624.46 632.35 643.22 666.45 eigval : 671.02 733.02 771.66 782.84 786.51 789.07 eigval : 794.06 798.72 799.53 807.85 813.42 816.92 eigval : 823.58 842.54 849.87 857.78 864.25 868.11 eigval : 874.72 884.91 891.14 897.39 898.12 908.59 eigval : 910.97 922.27 935.88 940.94 944.60 949.99 eigval : 957.69 962.66 967.60 969.87 972.91 975.70 eigval : 985.07 985.90 991.32 998.42 1003.68 1006.63 eigval : 1010.91 1020.82 1039.04 1047.60 1050.34 1054.10 eigval : 1055.21 1061.18 1063.10 1065.97 1068.19 1072.62 eigval : 1077.38 1079.34 1083.91 1087.86 1092.17 1092.62 eigval : 1094.57 1100.41 1102.77 1104.22 1107.23 1107.76 eigval : 1111.50 1115.05 1117.56 1120.66 1124.04 1124.83 eigval : 1137.72 1145.90 1147.85 1148.90 1156.00 1159.62 eigval : 1161.60 1163.99 1166.03 1166.79 1172.46 1175.66 eigval : 1177.31 1178.31 1191.80 1207.20 1209.01 1215.03 eigval : 1216.98 1226.60 1228.41 1231.88 1234.40 1238.48 eigval : 1241.42 1243.67 1246.39 1248.93 1250.44 1252.36 eigval : 1254.21 1254.87 1255.70 1259.93 1261.87 1265.93 eigval : 1267.80 1268.94 1269.77 1276.21 1281.76 1283.19 eigval : 1293.60 1295.66 1298.18 1312.68 1315.81 1326.47 eigval : 1328.05 1329.60 1334.73 1335.51 1336.80 1338.25 eigval : 1339.16 1340.78 1341.31 1343.02 1343.82 1344.33 eigval : 1347.00 1347.49 1349.65 1351.10 1355.03 1355.93 eigval : 1358.20 1361.11 1363.76 1365.00 1365.54 1367.47 eigval : 1427.32 1427.46 1435.21 1435.46 1458.24 1463.56 eigval : 1466.51 1467.44 1468.22 1469.86 1471.61 1473.46 eigval : 1475.39 1479.77 1482.62 1482.96 1485.15 1485.76 eigval : 1486.57 1489.03 1490.43 1491.11 1495.05 1497.20 eigval : 1500.42 1502.26 1507.05 1508.25 1512.36 1515.07 eigval : 1532.55 1535.61 1536.75 2751.58 2769.13 2779.39 eigval : 2802.06 2818.44 2818.87 2825.90 2832.57 2865.89 eigval : 2886.18 2899.89 2929.53 2930.58 2940.60 2941.33 eigval : 2942.08 2942.55 2948.12 2948.65 2952.07 2952.75 eigval : 2953.96 2955.75 2956.97 2957.93 2961.20 2961.40 eigval : 2962.42 2964.37 2964.46 2964.71 2966.53 2967.40 eigval : 2969.94 2970.20 2972.19 2972.99 2975.10 2975.97 eigval : 2976.59 2978.45 2978.80 2979.48 2979.73 2980.13 eigval : 2980.73 2981.58 2982.34 2985.59 2986.28 2987.17 eigval : 2987.42 2988.31 2990.47 2990.57 2992.53 2997.45 eigval : 2997.57 2998.11 3000.22 3001.25 3003.05 3003.69 eigval : 3007.38 3012.31 3016.81 reduced masses (amu) 1: 19.70 2: 23.52 3: 23.24 4: 21.58 5: 20.33 6: 22.91 7: 27.05 8: 25.00 9: 21.88 10: 21.53 11: 22.05 12: 26.54 13: 24.87 14: 14.54 15: 15.33 16: 19.99 17: 12.98 18: 15.03 19: 16.09 20: 19.14 21: 10.77 22: 15.13 23: 13.78 24: 19.15 25: 12.43 26: 11.76 27: 13.86 28: 12.84 29: 15.23 30: 12.09 31: 12.42 32: 9.76 33: 11.98 34: 12.07 35: 10.48 36: 22.28 37: 11.64 38: 10.86 39: 30.73 40: 27.42 41: 9.34 42: 15.99 43: 17.91 44: 10.62 45: 17.92 46: 30.40 47: 10.74 48: 11.06 49: 13.32 50: 10.89 51: 17.85 52: 15.98 53: 9.49 54: 13.81 55: 11.50 56: 14.69 57: 12.88 58: 8.80 59: 13.51 60: 16.12 61: 12.03 62: 13.03 63: 8.60 64: 10.24 65: 11.96 66: 9.62 67: 8.94 68: 9.49 69: 10.24 70: 9.70 71: 8.92 72: 10.60 73: 12.10 74: 9.97 75: 9.11 76: 9.05 77: 9.37 78: 9.27 79: 9.66 80: 8.79 81: 10.07 82: 7.96 83: 8.87 84: 8.80 85: 8.21 86: 9.59 87: 8.54 88: 8.93 89: 9.31 90: 15.68 91: 15.79 92: 13.59 93: 9.31 94: 5.11 95: 3.64 96: 2.79 97: 8.91 98: 3.72 99: 7.27 100: 5.21 101: 5.15 102: 5.69 103: 4.33 104: 5.42 105: 4.84 106: 5.44 107: 5.93 108: 5.22 109: 5.89 110: 5.69 111: 5.67 112: 5.48 113: 7.23 114: 8.08 115: 8.12 116: 7.54 117: 7.01 118: 7.72 119: 5.48 120: 4.81 121: 7.05 122: 7.67 123: 7.68 124: 7.10 125: 7.24 126: 7.45 127: 6.30 128: 8.29 129: 7.91 130: 8.22 131: 7.04 132: 8.21 133: 8.42 134: 8.36 135: 7.96 136: 7.03 137: 9.01 138: 6.17 139: 5.79 140: 22.50 141: 8.44 142: 7.32 143: 7.17 144: 7.39 145: 5.57 146: 6.78 147: 5.28 148: 7.33 149: 6.06 150: 6.77 151: 7.49 152: 6.73 153: 6.35 154: 7.62 155: 7.07 156: 4.79 157: 6.02 158: 6.04 159: 8.35 160: 8.67 161: 7.90 162: 8.87 163: 4.97 164: 6.25 165: 5.40 166: 8.56 167: 6.98 168: 5.91 169: 7.59 170: 6.42 171: 6.71 172: 5.83 173: 5.71 174: 5.83 175: 5.03 176: 6.29 177: 5.45 178: 2.93 179: 5.94 180: 5.54 181: 3.85 182: 4.18 183: 3.21 184: 3.75 185: 4.94 186: 3.72 187: 3.50 188: 3.57 189: 3.48 190: 3.41 191: 3.71 192: 3.26 193: 3.11 194: 3.64 195: 3.08 196: 3.62 197: 3.76 198: 5.80 199: 6.21 200: 3.90 201: 2.32 202: 3.89 203: 2.76 204: 3.93 205: 4.19 206: 3.76 207: 3.94 208: 4.17 209: 4.45 210: 4.39 211: 4.22 212: 4.31 213: 4.13 214: 4.61 215: 4.44 216: 4.23 217: 4.41 218: 4.33 219: 4.11 220: 4.61 221: 4.35 222: 4.95 223: 4.94 224: 4.62 225: 4.58 226: 4.99 227: 5.05 228: 4.22 229: 4.71 230: 4.49 231: 4.62 232: 4.86 233: 4.86 234: 4.28 235: 1.99 236: 1.98 237: 1.95 238: 2.01 239: 1.95 240: 1.94 241: 1.92 242: 1.93 243: 1.92 244: 1.93 245: 1.89 246: 1.95 247: 1.94 248: 1.92 249: 1.91 250: 1.88 251: 1.92 252: 1.94 253: 1.91 254: 1.88 255: 1.90 256: 1.92 257: 1.88 258: 1.99 259: 1.94 260: 1.87 261: 1.94 262: 1.90 263: 1.91 264: 1.81 265: 1.79 266: 1.78 267: 1.79 268: 1.76 269: 1.90 270: 1.81 271: 1.74 272: 1.72 273: 1.70 274: 1.65 275: 1.55 276: 1.55 277: 1.60 278: 1.82 279: 1.75 280: 1.66 281: 1.78 282: 1.93 283: 1.63 284: 1.70 285: 1.91 286: 1.95 287: 1.68 288: 1.93 289: 1.94 290: 1.83 291: 1.86 292: 1.74 293: 1.83 294: 1.87 295: 1.83 296: 1.78 297: 1.93 298: 1.71 299: 1.67 300: 1.94 301: 1.79 302: 1.60 303: 1.66 304: 1.81 305: 1.61 306: 1.68 307: 1.56 308: 1.71 309: 1.54 310: 1.78 311: 1.57 312: 1.59 313: 1.67 314: 1.56 315: 1.84 316: 1.70 317: 1.56 318: 1.60 319: 1.88 320: 1.72 321: 1.86 322: 1.79 323: 1.61 324: 1.68 325: 1.70 326: 1.63 327: 1.84 328: 1.73 329: 1.63 330: 1.61 331: 1.72 332: 1.62 333: 1.54 IR intensities (km·mol⁻¹) 1: 0.18 2: 0.04 3: 0.11 4: 1.03 5: 0.10 6: 0.48 7: 0.83 8: 0.35 9: 2.57 10: 0.24 11: 0.64 12: 0.43 13: 1.54 14: 0.66 15: 3.03 16: 1.97 17: 1.06 18: 2.81 19: 1.07 20: 2.07 21: 1.47 22: 0.84 23: 1.04 24: 0.59 25: 0.71 26: 0.49 27: 4.65 28: 0.34 29: 0.60 30: 0.62 31: 0.20 32: 0.09 33: 0.12 34: 1.20 35: 1.91 36: 0.59 37: 0.86 38: 1.80 39: 0.09 40: 2.23 41: 2.39 42: 4.90 43: 1.32 44: 2.75 45: 15.12 46: 21.90 47: 0.08 48: 2.77 49: 7.43 50: 3.58 51: 14.53 52: 4.18 53: 3.07 54: 18.11 55: 4.69 56: 24.69 57: 22.21 58: 10.44 59: 7.08 60: 49.00 61: 29.88 62: 35.60 63: 2.24 64: 12.80 65: 23.16 66: 5.09 67: 7.90 68: 14.07 69: 0.12 70: 0.12 71: 1.87 72: 11.82 73: 2.86 74: 7.59 75: 5.44 76: 5.44 77: 1.14 78: 6.90 79: 11.05 80: 14.59 81: 0.79 82: 12.28 83: 22.44 84: 26.62 85: 6.86 86: 6.38 87: 2.19 88: 1.02 89: 0.18 90: 1.31 91: 1.06 92: 0.52 93: 5.50 94: 12.58 95: 2.97 96: 10.43 97: 21.12 98: 14.03 99: 11.84 100: 16.90 101: 8.15 102: 15.67 103: 6.20 104: 2.81 105: 1.76 106: 11.33 107: 20.51 108: 4.84 109: 12.52 110: 2.97 111: 1.12 112: 2.04 113: 1.62 114: 9.06 115: 0.13 116: 26.92 117: 15.36 118: 0.80 119: 0.67 120: 10.37 121: 10.26 122: 15.75 123: 10.87 124: 23.46 125: 3.87 126: 6.28 127: 0.92 128: 70.48 129: 52.95 130: 66.05 131: 7.80 132: 8.12 133: 11.95 134: 3.55 135: 14.39 136: 0.77 137: 15.93 138: 0.97 139: 3.10 140: 38.50 141: 31.70 142: 5.62 143: 12.85 144: 7.35 145: 3.53 146: 6.55 147: 3.08 148: 24.30 149: 6.10 150: 1.32 151: 2.01 152: 8.88 153: 4.31 154: 15.25 155: 1.34 156: 4.68 157: 1.13 158: 7.43 159: 13.85 160: 21.26 161: 2.71 162: 35.33 163: 17.37 164: 11.96 165: 10.05 166: 36.25 167: 6.97 168: 12.81 169: 2.52 170: 28.61 171: 19.44 172: 17.21 173: 3.58 174: 28.23 175: 17.50 176: 6.66 177: 13.04 178: 2.56 179: 2.44 180: 0.55 181: 10.56 182: 9.92 183: 18.46 184: 7.05 185: 6.19 186: 3.16 187: 1.36 188: 5.53 189: 21.78 190: 9.86 191: 6.97 192: 31.64 193: 1.84 194: 11.55 195: 5.08 196: 13.34 197: 16.11 198: 6.67 199: 8.32 200: 16.77 201: 14.58 202: 5.61 203: 14.96 204: 6.31 205: 18.46 206: 21.30 207: 6.43 208: 11.27 209: 13.75 210: 8.75 211: 1.07 212: 7.95 213: 10.92 214: 12.79 215: 24.38 216: 3.86 217: 5.16 218: 5.89 219: 3.12 220: 18.99 221: 8.06 222: 3.34 223: 7.09 224: 0.09 225: 13.94 226: 1.36 227: 0.64 228: 6.33 229: 11.56 230: 3.11 231: 2.31 232: 12.19 233: 4.70 234: 11.35 235: 1.73 236: 5.88 237: 27.74 238: 1.07 239: 4.98 240: 6.14 241: 1.62 242: 4.55 243: 0.45 244: 0.72 245: 7.75 246: 3.45 247: 2.77 248: 0.87 249: 3.47 250: 2.98 251: 7.51 252: 1.48 253: 0.54 254: 1.78 255: 1.23 256: 2.84 257: 1.76 258: 1.38 259: 3.02 260: 3.76 261: 1.94 262: 5.14 263: 5.91 264: 3.42 265: 7.33 266: 6.00 267: 9.18 268:119.18 269: 78.46 270:109.31 271: 27.17 272: 33.83 273: 8.80 274:200.19 275:311.36 276:142.63 277: 96.47 278: 97.68 279: 66.07 280: 16.42 281: 40.87 282: 54.46 283: 11.73 284: 33.62 285: 72.73 286: 45.12 287: 12.77 288: 91.99 289: 30.29 290: 19.84 291: 34.01 292: 67.44 293: 21.34 294: 47.19 295: 53.45 296: 24.16 297: 11.07 298: 41.93 299: 8.13 300: 61.30 301: 17.65 302: 35.92 303:200.17 304: 90.80 305:196.51 306:107.15 307: 51.78 308: 14.97 309: 66.11 310:126.23 311:138.45 312: 39.92 313: 14.02 314: 13.98 315: 39.18 316: 49.09 317: 28.52 318:258.26 319: 40.02 320: 1.31 321: 24.01 322: 7.23 323:105.31 324: 52.73 325: 54.86 326: 13.58 327: 37.53 328: 64.60 329: 82.96 330: 20.07 331: 72.59 332:104.48 333:110.26 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 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 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 327 : : # 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 5.97 -2.69374 ( 0.02%) -1.68590 ( 99.98%) -1.68610 2 12.79 -2.24271 ( 0.43%) -1.46039 ( 99.57%) -1.46372 3 18.33 -2.02959 ( 1.77%) -1.35379 ( 98.23%) -1.36578 4 19.80 -1.98402 ( 2.40%) -1.33099 ( 97.60%) -1.34666 5 23.48 -1.88308 ( 4.64%) -1.28048 ( 95.36%) -1.30841 6 24.50 -1.85775 ( 5.45%) -1.26780 ( 94.55%) -1.29998 7 31.48 -1.70955 ( 13.58%) -1.19359 ( 86.42%) -1.26366 8 34.34 -1.65815 ( 18.20%) -1.16784 ( 81.80%) -1.25708 9 38.42 -1.59184 ( 25.84%) -1.13460 ( 74.16%) -1.25277 10 45.28 -1.49473 ( 40.22%) -1.08588 ( 59.78%) -1.25033 11 48.93 -1.44906 ( 47.84%) -1.06295 ( 52.16%) -1.24766 12 58.77 -1.34106 ( 65.63%) -1.00865 ( 34.37%) -1.22680 13 70.03 -1.23808 ( 79.37%) -0.95674 ( 20.63%) -1.18005 14 72.47 -1.21797 ( 81.53%) -0.94659 ( 18.47%) -1.16784 15 75.36 -1.19503 ( 83.77%) -0.93500 ( 16.23%) -1.15282 16 82.08 -1.14506 ( 87.90%) -0.90971 ( 12.10%) -1.11657 17 93.03 -1.07195 ( 92.30%) -0.87261 ( 7.70%) -1.05660 18 93.45 -1.06931 ( 92.43%) -0.87127 ( 7.57%) -1.05431 19 97.05 -1.04732 ( 93.42%) -0.86008 ( 6.58%) -1.03500 20 103.99 -1.00720 ( 94.93%) -0.83963 ( 5.07%) -0.99870 21 111.83 -0.96509 ( 96.16%) -0.81809 ( 3.84%) -0.95944 22 122.46 -0.91269 ( 97.30%) -0.79119 ( 2.70%) -0.90941 23 125.53 -0.89844 ( 97.54%) -0.78384 ( 2.46%) -0.89563 24 138.67 -0.84143 ( 98.34%) -0.75436 ( 1.66%) -0.83998 25 147.72 -0.80540 ( 98.70%) -0.73562 ( 1.30%) -0.80450 26 152.53 -0.78723 ( 98.86%) -0.72613 ( 1.14%) -0.78654 27 155.34 -0.77692 ( 98.94%) -0.72073 ( 1.06%) -0.77632 28 161.60 -0.75461 ( 99.09%) -0.70903 ( 0.91%) -0.75420 29 165.19 -0.74226 ( 99.17%) -0.70252 ( 0.83%) -0.74193 30 167.91 -0.73308 ( 99.22%) -0.69768 ( 0.78%) -0.73280 31 182.39 -0.68688 ( 99.44%) -0.67318 ( 0.56%) -0.68681 32 190.26 -0.66348 ( 99.53%) -0.66066 ( 0.47%) -0.66346 33 203.28 -0.62708 ( 99.64%) -0.64105 ( 0.36%) -0.62713 34 206.98 -0.61721 ( 99.66%) -0.63570 ( 0.34%) -0.61727 35 215.85 -0.59439 ( 99.71%) -0.62327 ( 0.29%) -0.59448 36 220.78 -0.58220 ( 99.74%) -0.61659 ( 0.26%) -0.58229 37 232.56 -0.55428 ( 99.79%) -0.60118 ( 0.21%) -0.55438 38 237.66 -0.54273 ( 99.80%) -0.59476 ( 0.20%) -0.54283 39 240.30 -0.53686 ( 99.81%) -0.59149 ( 0.19%) -0.53697 40 247.74 -0.52075 ( 99.83%) -0.58246 ( 0.17%) -0.52086 41 249.72 -0.51655 ( 99.84%) -0.58009 ( 0.16%) -0.51665 42 257.45 -0.50058 ( 99.86%) -0.57106 ( 0.14%) -0.50068 43 262.64 -0.49020 ( 99.87%) -0.56515 ( 0.13%) -0.49030 44 266.52 -0.48260 ( 99.88%) -0.56081 ( 0.12%) -0.48270 45 278.80 -0.45945 ( 99.90%) -0.54746 ( 0.10%) -0.45954 46 280.30 -0.45672 ( 99.90%) -0.54588 ( 0.10%) -0.45681 47 291.92 -0.43613 ( 99.91%) -0.53384 ( 0.09%) -0.43621 48 299.86 -0.42268 ( 99.92%) -0.52589 ( 0.08%) -0.42276 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.383E+24 29128.686 174.274 184.780 ROT 0.798E+08 888.752 2.981 39.139 INT 0.305E+32 30017.438 177.255 223.919 TR 0.207E+29 1481.254 4.968 45.787 TOT 31498.6922 182.2229 269.7058 1128.4492 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.501964E-01 0.102462E+01 0.128146E+00 0.896477E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.416404277675 Eh :: ::.................................................:: :: total energy -141.312881423073 Eh :: :: zero point energy 0.974426731155 Eh :: :: G(RRHO) w/o ZPVE -0.077949585757 Eh :: :: G(RRHO) contrib. 0.896477145397 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.312881423073 Eh | | TOTAL ENTHALPY -140.288258330695 Eh | | TOTAL FREE ENERGY -140.416404277675 Eh | | GRADIENT NORM 0.000401900554 Eh/α | | HOMO-LUMO GAP 1.571605789120 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:38.310 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 45.206 sec * cpu-time: 0 d, 0 h, 8 min, 48.891 sec * ratio c/w: 11.700 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.323 sec * cpu-time: 0 d, 0 h, 0 min, 3.856 sec * ratio c/w: 11.943 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.484 sec * cpu-time: 0 d, 0 h, 2 min, 38.281 sec * ratio c/w: 11.738 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.090 sec * cpu-time: 0 d, 0 h, 6 min, 3.966 sec * ratio c/w: 11.707 speedup