----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:15.607 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 119 2 fragment masses (1/2) : 1049.95 15.01 CMA distance (Bohr) : 9.649 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 343 : : # atomic orbitals 342 : : # shells 194 : : # electrons 370 : : 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 -208.1766509 -0.208177E+03 0.640E+00 1.24 0.0 T 2 -207.9145810 0.262070E+00 0.707E+00 0.53 1.0 T 3 -209.5078471 -0.159327E+01 0.278E+00 1.35 1.0 T 4 -209.4628523 0.449947E-01 0.203E+00 1.26 1.0 T 5 -209.5794116 -0.116559E+00 0.123E+00 1.07 1.0 T 6 -209.6261933 -0.467817E-01 0.659E-01 1.17 1.0 T 7 -209.6298369 -0.364362E-02 0.196E-01 1.18 1.0 T 8 -209.6319539 -0.211700E-02 0.831E-02 1.20 1.0 T 9 -209.6320433 -0.894246E-04 0.565E-02 1.21 1.0 T 10 -209.6320901 -0.467173E-04 0.373E-02 1.21 1.0 T 11 -209.6321279 -0.377982E-04 0.125E-02 1.21 1.0 T 12 -209.6321346 -0.669624E-05 0.776E-03 1.21 1.2 T 13 -209.6321352 -0.657700E-06 0.359E-03 1.21 2.5 T 14 -209.6321353 -0.132834E-06 0.217E-03 1.21 4.2 T 15 -209.6321354 -0.968623E-07 0.114E-03 1.21 8.0 T 16 -209.6321355 -0.837167E-08 0.613E-04 1.21 14.8 T 17 -209.6321355 -0.890023E-08 0.325E-04 1.21 28.0 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8569390 -23.3185 ... ... ... ... 179 2.0000 -0.4235023 -11.5241 180 2.0000 -0.4196692 -11.4198 181 2.0000 -0.4195659 -11.4170 182 2.0000 -0.4073170 -11.0837 183 2.0000 -0.4048064 -11.0153 184 2.0000 -0.3996515 -10.8751 185 2.0000 -0.3785852 -10.3018 (HOMO) 186 -0.3339968 -9.0885 (LUMO) 187 -0.3261345 -8.8746 188 -0.3226681 -8.7802 189 -0.3131567 -8.5214 190 -0.3033077 -8.2534 ... ... ... 342 1.0541454 28.6848 ------------------------------------------------------------- HL-Gap 0.0445884 Eh 1.2133 eV Fermi-level -0.3562912 Eh -9.6952 eV SCC (total) 0 d, 0 h, 0 min, 0.457 sec SCC setup ... 0 min, 0.004 sec ( 0.984%) Dispersion ... 0 min, 0.005 sec ( 1.194%) classical contributions ... 0 min, 0.000 sec ( 0.075%) integral evaluation ... 0 min, 0.018 sec ( 3.889%) iterations ... 0 min, 0.346 sec ( 75.766%) molecular gradient ... 0 min, 0.081 sec ( 17.619%) printout ... 0 min, 0.002 sec ( 0.462%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.011030067213 Eh :: :: total w/o Gsasa/hb -206.960521557333 Eh :: :: gradient norm 0.094278832892 Eh/a0 :: :: HOMO-LUMO gap 1.213312650894 eV :: ::.................................................:: :: SCC energy -209.632135461722 Eh :: :: -> isotropic ES 0.367642438311 Eh :: :: -> anisotropic ES -0.007172717116 Eh :: :: -> anisotropic XC 0.079438423129 Eh :: :: -> dispersion -0.189089806205 Eh :: :: -> Gsolv -0.104599058220 Eh :: :: -> Gelec -0.054090548340 Eh :: :: -> Gsasa -0.055032389752 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.606420800206 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9953808175167018E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010053 0.010133 0.010181 0.010249 0.010311 0.010353 0.010448 0.010499 0.010634 0.010711 0.010817 Highest eigenvalues 2.110883 2.112497 2.140961 2.234877 2.245320 2.248726 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -209.6321355 -0.209632E+03 0.106E-04 1.21 0.0 T 2 -209.6321355 -0.597709E-10 0.129E-04 1.21 70.6 T 3 -209.6321355 -0.258865E-09 0.613E-05 1.21 148.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.080 sec * total energy : -207.0110301 Eh change -0.4712064E-08 Eh gradient norm : 0.0942814 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4390149 α lambda -0.2172530E-01 maximum displ.: 0.1208408 α in ANC's #39, #77, #70, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -209.7542418 -0.209754E+03 0.169E-01 1.27 0.0 T 2 -209.7544118 -0.169951E-03 0.143E-01 1.25 1.0 T 3 -209.7545483 -0.136555E-03 0.109E-01 1.27 1.0 T 4 -209.7545580 -0.970430E-05 0.552E-02 1.26 1.0 T 5 -209.7545998 -0.417111E-04 0.196E-02 1.26 1.0 T 6 -209.7546044 -0.467252E-05 0.103E-02 1.25 1.0 T 7 -209.7546071 -0.263637E-05 0.536E-03 1.25 1.7 T 8 -209.7546083 -0.123965E-05 0.263E-03 1.25 3.5 T 9 -209.7546083 0.218000E-08 0.129E-03 1.25 7.0 T 10 -209.7546084 -0.715586E-07 0.603E-04 1.25 15.1 T 11 -209.7546084 -0.930285E-08 0.285E-04 1.25 31.9 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.079 sec * total energy : -207.0260707 Eh change -0.1504061E-01 Eh gradient norm : 0.0371052 Eh/α predicted -0.1297334E-01 ( -13.74%) displ. norm : 0.5649889 α lambda -0.1107682E-01 maximum displ.: 0.1928028 α in ANC's #39, #6, #77, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -209.8354741 -0.209835E+03 0.269E-01 1.29 0.0 T 2 -209.8354074 0.666462E-04 0.334E-01 1.27 1.0 T 3 -209.8359184 -0.511014E-03 0.102E-01 1.29 1.0 T 4 -209.8359253 -0.686737E-05 0.802E-02 1.29 1.0 T 5 -209.8359472 -0.218571E-04 0.268E-02 1.29 1.0 T 6 -209.8359588 -0.115810E-04 0.148E-02 1.28 1.0 T 7 -209.8359618 -0.301363E-05 0.539E-03 1.28 1.7 T 8 -209.8359620 -0.222714E-06 0.239E-03 1.28 3.8 T 9 -209.8359621 -0.706034E-07 0.122E-03 1.28 7.5 T 10 -209.8359621 -0.411368E-07 0.580E-04 1.28 15.7 T 11 -209.8359621 -0.365026E-08 0.259E-04 1.28 35.1 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.080 sec * total energy : -207.0305392 Eh change -0.4468515E-02 Eh gradient norm : 0.0335050 Eh/α predicted -0.7306404E-02 ( 63.51%) displ. norm : 0.4948581 α lambda -0.8183806E-02 maximum displ.: 0.2245940 α in ANC's #52, #39, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -209.8531795 -0.209853E+03 0.275E-01 1.37 0.0 T 2 -209.8529863 0.193189E-03 0.346E-01 1.37 1.0 T 3 -209.8535789 -0.592611E-03 0.969E-02 1.37 1.0 T 4 -209.8535912 -0.123524E-04 0.796E-02 1.37 1.0 T 5 -209.8536234 -0.321441E-04 0.228E-02 1.37 1.0 T 6 -209.8536308 -0.745239E-05 0.106E-02 1.37 1.0 T 7 -209.8536314 -0.602028E-06 0.405E-03 1.37 2.2 T 8 -209.8536318 -0.328932E-06 0.242E-03 1.37 3.8 T 9 -209.8536318 -0.222345E-07 0.996E-04 1.37 9.1 T 10 -209.8536318 -0.207831E-07 0.393E-04 1.37 23.1 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.0339810 Eh change -0.3441776E-02 Eh gradient norm : 0.0278877 Eh/α predicted -0.5093950E-02 ( 48.00%) displ. norm : 0.2672303 α lambda -0.2689797E-02 maximum displ.: 0.1168303 α in ANC's #39, #26, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -209.8323369 -0.209832E+03 0.113E-01 1.36 0.0 T 2 -209.8322975 0.394416E-04 0.148E-01 1.35 1.0 T 3 -209.8324058 -0.108283E-03 0.357E-02 1.36 1.0 T 4 -209.8324001 0.568291E-05 0.404E-02 1.36 1.0 T 5 -209.8324109 -0.108027E-04 0.863E-03 1.36 1.1 T 6 -209.8324118 -0.872467E-06 0.384E-03 1.36 2.4 T 7 -209.8324119 -0.108624E-06 0.141E-03 1.36 6.5 T 8 -209.8324119 -0.156970E-07 0.110E-03 1.36 8.2 T 9 -209.8324119 -0.821592E-08 0.512E-04 1.36 17.7 T 10 -209.8324119 -0.273522E-08 0.273E-04 1.36 33.3 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.080 sec * total energy : -207.0359846 Eh change -0.2003617E-02 Eh gradient norm : 0.0131084 Eh/α predicted -0.1440934E-02 ( -28.08%) displ. norm : 0.4474487 α lambda -0.2191968E-02 maximum displ.: 0.2048890 α in ANC's #39, #26, #29, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -209.8237958 -0.209824E+03 0.157E-01 1.36 0.0 T 2 -209.8236472 0.148605E-03 0.220E-01 1.35 1.0 T 3 -209.8239199 -0.272798E-03 0.581E-02 1.36 1.0 T 4 -209.8239222 -0.221486E-05 0.496E-02 1.35 1.0 T 5 -209.8239344 -0.122433E-04 0.136E-02 1.36 1.0 T 6 -209.8239370 -0.262176E-05 0.444E-03 1.35 2.0 T 7 -209.8239371 -0.115179E-06 0.254E-03 1.35 3.6 T 8 -209.8239372 -0.787345E-07 0.122E-03 1.35 7.5 T 9 -209.8239372 -0.459053E-08 0.650E-04 1.35 14.0 T 10 -209.8239372 -0.461117E-08 0.427E-04 1.35 21.3 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.079 sec * total energy : -207.0374574 Eh change -0.1472766E-02 Eh gradient norm : 0.0181168 Eh/α predicted -0.1315412E-02 ( -10.68%) displ. norm : 0.3589677 α lambda -0.1195791E-02 maximum displ.: 0.1557028 α in ANC's #39, #9, #29, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -209.8245086 -0.209825E+03 0.104E-01 1.35 0.0 T 2 -209.8244979 0.107054E-04 0.130E-01 1.34 1.0 T 3 -209.8245639 -0.660580E-04 0.314E-02 1.34 1.0 T 4 -209.8245598 0.408524E-05 0.317E-02 1.34 1.0 T 5 -209.8245654 -0.554017E-05 0.709E-03 1.34 1.3 T 6 -209.8245662 -0.856606E-06 0.322E-03 1.34 2.8 T 7 -209.8245663 -0.846781E-07 0.156E-03 1.34 5.8 T 8 -209.8245663 -0.325737E-07 0.937E-04 1.34 9.7 T 9 -209.8245663 -0.469811E-08 0.488E-04 1.34 18.6 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.0383506 Eh change -0.8932167E-03 Eh gradient norm : 0.0140676 Eh/α predicted -0.6749378E-03 ( -24.44%) displ. norm : 0.4466661 α lambda -0.1100370E-02 maximum displ.: 0.1488154 α in ANC's #39, #26, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -209.8308687 -0.209831E+03 0.153E-01 1.33 0.0 T 2 -209.8307870 0.817021E-04 0.208E-01 1.32 1.0 T 3 -209.8309552 -0.168261E-03 0.472E-02 1.33 1.0 T 4 -209.8309411 0.141938E-04 0.561E-02 1.32 1.0 T 5 -209.8309614 -0.203091E-04 0.104E-02 1.32 1.0 T 6 -209.8309627 -0.132592E-05 0.453E-03 1.32 2.0 T 7 -209.8309628 -0.100796E-06 0.239E-03 1.32 3.8 T 8 -209.8309629 -0.797752E-07 0.105E-03 1.32 8.7 T 9 -209.8309629 -0.634600E-08 0.583E-04 1.32 15.6 T 10 -209.8309629 -0.408042E-08 0.439E-04 1.32 20.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.080 sec * total energy : -207.0391501 Eh change -0.7995506E-03 Eh gradient norm : 0.0118260 Eh/α predicted -0.6599532E-03 ( -17.46%) displ. norm : 0.3936851 α lambda -0.9315442E-03 maximum displ.: 0.1295206 α in ANC's #9, #7, #18, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -209.8410744 -0.209841E+03 0.971E-02 1.31 0.0 T 2 -209.8410517 0.227705E-04 0.119E-01 1.31 1.0 T 3 -209.8411082 -0.565560E-04 0.351E-02 1.30 1.0 T 4 -209.8410953 0.129210E-04 0.415E-02 1.30 1.0 T 5 -209.8411113 -0.160242E-04 0.973E-03 1.30 1.0 T 6 -209.8411121 -0.779575E-06 0.219E-03 1.30 4.2 T 7 -209.8411121 0.678074E-08 0.185E-03 1.30 4.9 T 8 -209.8411122 -0.448287E-07 0.674E-04 1.30 13.5 T 9 -209.8411122 -0.100920E-08 0.413E-04 1.30 22.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.0397171 Eh change -0.5670294E-03 Eh gradient norm : 0.0063208 Eh/α predicted -0.5379602E-03 ( -5.13%) displ. norm : 0.4250026 α lambda -0.5810118E-03 maximum displ.: 0.1319732 α in ANC's #26, #9, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -209.8399558 -0.209840E+03 0.142E-01 1.29 0.0 T 2 -209.8398607 0.950277E-04 0.196E-01 1.28 1.0 T 3 -209.8400312 -0.170453E-03 0.477E-02 1.28 1.0 T 4 -209.8400239 0.723914E-05 0.493E-02 1.28 1.0 T 5 -209.8400382 -0.142368E-04 0.117E-02 1.28 1.0 T 6 -209.8400398 -0.159072E-05 0.346E-03 1.28 2.6 T 7 -209.8400398 -0.377005E-08 0.231E-03 1.28 3.9 T 8 -209.8400399 -0.866956E-07 0.787E-04 1.28 11.6 T 9 -209.8400399 -0.186233E-08 0.570E-04 1.28 16.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.0399726 Eh change -0.2554461E-03 Eh gradient norm : 0.0116676 Eh/α predicted -0.3429823E-03 ( 34.27%) displ. norm : 0.1403387 α lambda -0.3031238E-03 maximum displ.: 0.0529406 α in ANC's #7, #9, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -209.8395479 -0.209840E+03 0.268E-02 1.27 0.0 T 2 -209.8395418 0.608449E-05 0.352E-02 1.28 1.0 T 3 -209.8395523 -0.105194E-04 0.138E-02 1.28 1.0 T 4 -209.8395524 -0.603198E-07 0.889E-03 1.28 1.0 T 5 -209.8395531 -0.684907E-06 0.257E-03 1.28 3.5 T 6 -209.8395532 -0.100388E-06 0.934E-04 1.28 9.7 T 7 -209.8395532 -0.299119E-08 0.418E-04 1.28 21.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.0401930 Eh change -0.2203948E-03 Eh gradient norm : 0.0040951 Eh/α predicted -0.1545519E-03 ( -29.87%) displ. norm : 0.2907527 α lambda -0.2694772E-03 maximum displ.: 0.1205488 α in ANC's #7, #9, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -209.8374597 -0.209837E+03 0.483E-02 1.28 0.0 T 2 -209.8374591 0.539190E-06 0.450E-02 1.28 1.0 T 3 -209.8374663 -0.719311E-05 0.200E-02 1.28 1.0 T 4 -209.8374659 0.442446E-06 0.766E-03 1.28 1.2 T 5 -209.8374669 -0.105056E-05 0.255E-03 1.28 3.6 T 6 -209.8374670 -0.634712E-07 0.106E-03 1.28 8.6 T 7 -209.8374670 -0.475129E-08 0.576E-04 1.28 15.8 T 8 -209.8374670 -0.256455E-08 0.343E-04 1.28 26.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0403775 Eh change -0.1845306E-03 Eh gradient norm : 0.0038937 Eh/α predicted -0.1461320E-03 ( -20.81%) displ. norm : 0.2894039 α lambda -0.1685218E-03 maximum displ.: 0.1256929 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -209.8357434 -0.209836E+03 0.522E-02 1.28 0.0 T 2 -209.8357361 0.728302E-05 0.590E-02 1.28 1.0 T 3 -209.8357525 -0.163190E-04 0.207E-02 1.28 1.0 T 4 -209.8357482 0.428613E-05 0.265E-02 1.28 1.0 T 5 -209.8357538 -0.560195E-05 0.233E-03 1.28 3.9 T 6 -209.8357539 -0.176404E-06 0.112E-03 1.28 8.1 T 7 -209.8357540 -0.692864E-09 0.738E-04 1.28 12.3 T 8 -209.8357540 -0.921113E-08 0.334E-04 1.28 27.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0405034 Eh change -0.1258827E-03 Eh gradient norm : 0.0046329 Eh/α predicted -0.9132093E-04 ( -27.46%) displ. norm : 0.3346542 α lambda -0.1786275E-03 maximum displ.: 0.1494000 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -209.8352081 -0.209835E+03 0.507E-02 1.30 0.0 T 2 -209.8351946 0.134459E-04 0.611E-02 1.30 1.0 T 3 -209.8352173 -0.226594E-04 0.231E-02 1.30 1.0 T 4 -209.8352156 0.167873E-05 0.246E-02 1.30 1.0 T 5 -209.8352195 -0.386206E-05 0.200E-03 1.30 4.6 T 6 -209.8352196 -0.144408E-06 0.105E-03 1.30 8.7 T 7 -209.8352196 -0.756924E-08 0.742E-04 1.30 12.3 T 8 -209.8352196 -0.253053E-08 0.344E-04 1.30 26.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0406366 Eh change -0.1332339E-03 Eh gradient norm : 0.0043595 Eh/α predicted -0.9931909E-04 ( -25.46%) displ. norm : 0.3345600 α lambda -0.1726713E-03 maximum displ.: 0.1453745 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -209.8362434 -0.209836E+03 0.442E-02 1.31 0.0 T 2 -209.8362322 0.112643E-04 0.515E-02 1.31 1.0 T 3 -209.8362495 -0.172951E-04 0.224E-02 1.31 1.0 T 4 -209.8362486 0.856263E-06 0.220E-02 1.31 1.0 T 5 -209.8362516 -0.301745E-05 0.211E-03 1.31 4.3 T 6 -209.8362517 -0.110499E-06 0.107E-03 1.31 8.5 T 7 -209.8362517 -0.239740E-08 0.632E-04 1.31 14.4 T 8 -209.8362517 -0.443609E-08 0.321E-04 1.31 28.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.079 sec * total energy : -207.0407674 Eh change -0.1307178E-03 Eh gradient norm : 0.0047685 Eh/α predicted -0.9600313E-04 ( -26.56%) displ. norm : 0.3787466 α lambda -0.1868767E-03 maximum displ.: 0.1632629 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -209.8367972 -0.209837E+03 0.524E-02 1.32 0.0 T 2 -209.8367828 0.144041E-04 0.640E-02 1.31 1.0 T 3 -209.8368047 -0.219285E-04 0.250E-02 1.32 1.0 T 4 -209.8368027 0.205162E-05 0.255E-02 1.32 1.0 T 5 -209.8368069 -0.424665E-05 0.245E-03 1.32 3.7 T 6 -209.8368071 -0.118715E-06 0.136E-03 1.32 6.7 T 7 -209.8368071 -0.777104E-08 0.632E-04 1.32 14.4 T 8 -209.8368071 -0.511739E-08 0.329E-04 1.32 27.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.080 sec * total energy : -207.0409103 Eh change -0.1429855E-03 Eh gradient norm : 0.0048464 Eh/α predicted -0.1068451E-03 ( -25.28%) displ. norm : 0.4023451 α lambda -0.2236251E-03 maximum displ.: 0.1606299 α in ANC's #7, #13, #14, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -209.8397742 -0.209840E+03 0.469E-02 1.32 0.0 T 2 -209.8397739 0.338417E-06 0.343E-02 1.31 1.0 T 3 -209.8397672 0.672265E-05 0.415E-02 1.32 1.0 T 4 -209.8397766 -0.946263E-05 0.661E-03 1.32 1.4 T 5 -209.8397781 -0.151715E-05 0.345E-03 1.32 2.6 T 6 -209.8397782 -0.106936E-06 0.861E-04 1.32 10.6 T 7 -209.8397783 -0.765976E-08 0.529E-04 1.32 17.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.0410781 Eh change -0.1677128E-03 Eh gradient norm : 0.0052188 Eh/α predicted -0.1299139E-03 ( -22.54%) displ. norm : 0.4716207 α lambda -0.2506428E-03 maximum displ.: 0.1907046 α in ANC's #7, #14, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -209.8384042 -0.209838E+03 0.618E-02 1.30 0.0 T 2 -209.8383998 0.432464E-05 0.597E-02 1.30 1.0 T 3 -209.8384081 -0.829442E-05 0.343E-02 1.30 1.0 T 4 -209.8384074 0.706714E-06 0.213E-02 1.30 1.0 T 5 -209.8384109 -0.344652E-05 0.403E-03 1.30 2.3 T 6 -209.8384111 -0.215983E-06 0.155E-03 1.30 5.8 T 7 -209.8384111 -0.623677E-08 0.876E-04 1.30 10.4 T 8 -209.8384111 -0.125123E-07 0.538E-04 1.30 16.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0412654 Eh change -0.1873769E-03 Eh gradient norm : 0.0062959 Eh/α predicted -0.1531974E-03 ( -18.24%) displ. norm : 0.4304631 α lambda -0.3742758E-03 maximum displ.: 0.1377737 α in ANC's #7, #8, #14, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -209.8422235 -0.209842E+03 0.669E-02 1.27 0.0 T 2 -209.8422215 0.202093E-05 0.525E-02 1.27 1.0 T 3 -209.8422282 -0.671670E-05 0.383E-02 1.27 1.0 T 4 -209.8422313 -0.313136E-05 0.298E-02 1.27 1.0 T 5 -209.8422369 -0.558310E-05 0.429E-03 1.27 2.1 T 6 -209.8422371 -0.226492E-06 0.220E-03 1.27 4.1 T 7 -209.8422371 -0.168048E-07 0.115E-03 1.27 7.9 T 8 -209.8422372 -0.100967E-07 0.588E-04 1.27 15.5 T 9 -209.8422372 -0.262062E-08 0.227E-04 1.27 40.1 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.079 sec * total energy : -207.0414816 Eh change -0.2161223E-03 Eh gradient norm : 0.0071746 Eh/α predicted -0.2218181E-03 ( 2.64%) displ. norm : 0.5117676 α lambda -0.3915258E-03 maximum displ.: 0.1847312 α in ANC's #7, #14, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -209.8383293 -0.209838E+03 0.642E-02 1.25 0.0 T 2 -209.8383261 0.319687E-05 0.467E-02 1.25 1.0 T 3 -209.8383171 0.898091E-05 0.501E-02 1.25 1.0 T 4 -209.8383339 -0.168238E-04 0.208E-02 1.25 1.0 T 5 -209.8383379 -0.394898E-05 0.396E-03 1.25 2.3 T 6 -209.8383381 -0.234395E-06 0.184E-03 1.25 5.0 T 7 -209.8383381 -0.598055E-08 0.986E-04 1.25 9.2 T 8 -209.8383381 -0.106869E-07 0.418E-04 1.25 21.8 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0417591 Eh change -0.2775573E-03 Eh gradient norm : 0.0107497 Eh/α predicted -0.2470400E-03 ( -10.99%) displ. norm : 0.3719181 α lambda -0.5091620E-03 maximum displ.: 0.1078465 α in ANC's #38, #8, #14, ... * RMSD in coord.: 0.4955799 α energy gain -0.3072904E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9901144356902751E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010049 0.010125 0.010172 0.010219 0.010227 0.010353 0.010417 0.010529 0.010637 0.010746 0.010916 Highest eigenvalues 2.186876 2.189259 2.216327 2.333362 2.340172 2.341187 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -209.8369161 -0.209837E+03 0.521E-02 1.23 0.0 T 2 -209.8369146 0.143645E-05 0.386E-02 1.23 1.0 T 3 -209.8369138 0.797937E-06 0.349E-02 1.23 1.0 T 4 -209.8369194 -0.551610E-05 0.210E-02 1.23 1.0 T 5 -209.8369227 -0.329334E-05 0.267E-03 1.23 3.4 T 6 -209.8369228 -0.184569E-06 0.166E-03 1.23 5.5 T 7 -209.8369229 -0.910134E-08 0.660E-04 1.23 13.8 T 8 -209.8369229 -0.578822E-08 0.289E-04 1.23 31.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0421649 Eh change -0.4057684E-03 Eh gradient norm : 0.0122294 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1208022 α lambda -0.5273641E-03 maximum displ.: 0.0372823 α in ANC's #35, #38, #32, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -209.8406826 -0.209841E+03 0.259E-02 1.24 0.0 T 2 -209.8406802 0.238925E-05 0.269E-02 1.24 1.0 T 3 -209.8406851 -0.492801E-05 0.148E-02 1.24 1.0 T 4 -209.8406857 -0.590713E-06 0.115E-02 1.24 1.0 T 5 -209.8406865 -0.746567E-06 0.270E-03 1.24 3.4 T 6 -209.8406866 -0.128933E-06 0.112E-03 1.24 8.1 T 7 -209.8406866 -0.571501E-08 0.512E-04 1.24 17.8 T 8 -209.8406866 -0.139883E-08 0.247E-04 1.24 36.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0425843 Eh change -0.4194395E-03 Eh gradient norm : 0.0053309 Eh/α predicted -0.2675307E-03 ( -36.22%) displ. norm : 0.3706489 α lambda -0.9385318E-03 maximum displ.: 0.1256384 α in ANC's #38, #32, #35, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -209.8448456 -0.209845E+03 0.601E-02 1.26 0.0 T 2 -209.8448351 0.104980E-04 0.596E-02 1.25 1.0 T 3 -209.8448562 -0.210491E-04 0.343E-02 1.26 1.0 T 4 -209.8448579 -0.170121E-05 0.278E-02 1.26 1.0 T 5 -209.8448630 -0.512557E-05 0.672E-03 1.26 1.4 T 6 -209.8448636 -0.600775E-06 0.266E-03 1.26 3.4 T 7 -209.8448636 -0.168789E-07 0.113E-03 1.26 8.1 T 8 -209.8448637 -0.152927E-07 0.488E-04 1.26 18.6 T 9 -209.8448636 0.108037E-08 0.405E-04 1.26 22.4 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.0432389 Eh change -0.6545671E-03 Eh gradient norm : 0.0091506 Eh/α predicted -0.5337805E-03 ( -18.45%) displ. norm : 0.6946197 α lambda -0.1612033E-02 maximum displ.: 0.2293072 α in ANC's #38, #35, #32, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -209.8442160 -0.209844E+03 0.119E-01 1.30 0.0 T 2 -209.8441875 0.285021E-04 0.118E-01 1.29 1.0 T 3 -209.8442593 -0.717941E-04 0.577E-02 1.29 1.0 T 4 -209.8442553 0.402040E-05 0.576E-02 1.29 1.0 T 5 -209.8442766 -0.213212E-04 0.111E-02 1.29 1.0 T 6 -209.8442780 -0.137271E-05 0.434E-03 1.29 2.1 T 7 -209.8442780 -0.819418E-07 0.205E-03 1.29 4.4 T 8 -209.8442781 -0.409242E-07 0.890E-04 1.29 10.2 T 9 -209.8442781 -0.453696E-08 0.452E-04 1.29 20.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.0445124 Eh change -0.1273505E-02 Eh gradient norm : 0.0168114 Eh/α predicted -0.1194917E-02 ( -6.17%) displ. norm : 0.7499390 α lambda -0.1674231E-02 maximum displ.: 0.2536506 α in ANC's #38, #37, #35, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -209.8346937 -0.209835E+03 0.905E-02 1.32 0.0 T 2 -209.8347087 -0.149538E-04 0.757E-02 1.31 1.0 T 3 -209.8347246 -0.159655E-04 0.582E-02 1.31 1.0 T 4 -209.8347309 -0.625469E-05 0.349E-02 1.31 1.0 T 5 -209.8347410 -0.101162E-04 0.889E-03 1.31 1.0 T 6 -209.8347418 -0.773041E-06 0.491E-03 1.31 1.8 T 7 -209.8347419 -0.150416E-06 0.154E-03 1.31 5.9 T 8 -209.8347419 -0.224287E-08 0.102E-03 1.31 8.9 T 9 -209.8347420 -0.167630E-07 0.468E-04 1.31 19.4 T 10 -209.8347420 -0.270583E-08 0.261E-04 1.31 34.8 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.079 sec * total energy : -207.0453043 Eh change -0.7919598E-03 Eh gradient norm : 0.0293206 Eh/α predicted -0.1307924E-02 ( 65.15%) displ. norm : 0.1760597 α lambda -0.2004618E-02 maximum displ.: 0.0464237 α in ANC's #37, #9, #67, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -209.8381128 -0.209838E+03 0.599E-02 1.28 0.0 T 2 -209.8381174 -0.466469E-05 0.557E-02 1.29 1.0 T 3 -209.8381371 -0.196301E-04 0.260E-02 1.28 1.0 T 4 -209.8381329 0.420624E-05 0.295E-02 1.28 1.0 T 5 -209.8381411 -0.823228E-05 0.623E-03 1.28 1.5 T 6 -209.8381418 -0.668199E-06 0.235E-03 1.28 3.9 T 7 -209.8381418 -0.639691E-07 0.103E-03 1.28 8.9 T 8 -209.8381418 -0.946309E-08 0.645E-04 1.28 14.1 T 9 -209.8381418 -0.476641E-08 0.327E-04 1.28 27.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.0467417 Eh change -0.1437360E-02 Eh gradient norm : 0.0171340 Eh/α predicted -0.1033378E-02 ( -28.11%) displ. norm : 0.4666522 α lambda -0.1826491E-02 maximum displ.: 0.1773854 α in ANC's #37, #31, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -209.8399418 -0.209840E+03 0.610E-02 1.24 0.0 T 2 -209.8399474 -0.555947E-05 0.427E-02 1.25 1.0 T 3 -209.8399427 0.468022E-05 0.381E-02 1.24 1.0 T 4 -209.8399520 -0.931948E-05 0.297E-02 1.24 1.0 T 5 -209.8399623 -0.103142E-04 0.512E-03 1.24 1.8 T 6 -209.8399630 -0.695866E-06 0.234E-03 1.24 3.9 T 7 -209.8399632 -0.184299E-06 0.991E-04 1.24 9.2 T 8 -209.8399632 -0.238197E-08 0.567E-04 1.24 16.0 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.0481688 Eh change -0.1427098E-02 Eh gradient norm : 0.0163254 Eh/α predicted -0.1112123E-02 ( -22.07%) displ. norm : 0.5358882 α lambda -0.1786056E-02 maximum displ.: 0.1956007 α in ANC's #37, #9, #25, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -209.8445152 -0.209845E+03 0.614E-02 1.19 0.0 T 2 -209.8445197 -0.447463E-05 0.428E-02 1.20 1.0 T 3 -209.8445037 0.159649E-04 0.440E-02 1.19 1.0 T 4 -209.8445265 -0.228396E-04 0.229E-02 1.20 1.0 T 5 -209.8445311 -0.459690E-05 0.522E-03 1.20 1.7 T 6 -209.8445315 -0.339609E-06 0.239E-03 1.20 3.8 T 7 -209.8445315 -0.479070E-07 0.146E-03 1.20 6.2 T 8 -209.8445315 -0.809337E-09 0.546E-04 1.20 16.7 T 9 -209.8445315 -0.935748E-08 0.225E-04 1.20 40.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.080 sec * total energy : -207.0496126 Eh change -0.1443798E-02 Eh gradient norm : 0.0151400 Eh/α predicted -0.1149485E-02 ( -20.38%) displ. norm : 0.6832766 α lambda -0.1748257E-02 maximum displ.: 0.2446074 α in ANC's #37, #9, #25, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -209.8435328 -0.209844E+03 0.686E-02 1.16 0.0 T 2 -209.8435391 -0.634019E-05 0.474E-02 1.16 1.0 T 3 -209.8435293 0.982143E-05 0.442E-02 1.16 1.0 T 4 -209.8435426 -0.132335E-04 0.281E-02 1.16 1.0 T 5 -209.8435488 -0.622356E-05 0.537E-03 1.16 1.7 T 6 -209.8435490 -0.263378E-06 0.285E-03 1.16 3.2 T 7 -209.8435491 -0.748645E-07 0.124E-03 1.16 7.3 T 8 -209.8435491 0.520959E-08 0.740E-04 1.16 12.3 T 9 -209.8435491 -0.153940E-07 0.224E-04 1.16 40.6 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.079 sec * total energy : -207.0509369 Eh change -0.1324252E-02 Eh gradient norm : 0.0185479 Eh/α predicted -0.1282233E-02 ( -3.17%) displ. norm : 0.5727040 α lambda -0.2447481E-02 maximum displ.: 0.1850672 α in ANC's #25, #9, #37, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -209.8601343 -0.209860E+03 0.917E-02 1.12 0.0 T 2 -209.8601445 -0.101687E-04 0.847E-02 1.10 1.0 T 3 -209.8601769 -0.323610E-04 0.441E-02 1.10 1.0 T 4 -209.8601741 0.274431E-05 0.365E-02 1.10 1.0 T 5 -209.8601823 -0.821529E-05 0.638E-03 1.10 1.4 T 6 -209.8601828 -0.456320E-06 0.465E-03 1.10 2.0 T 7 -209.8601830 -0.180519E-06 0.186E-03 1.10 4.9 T 8 -209.8601830 -0.307119E-07 0.835E-04 1.10 10.9 T 9 -209.8601830 -0.227386E-07 0.397E-04 1.10 22.9 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.0517180 Eh change -0.7810982E-03 Eh gradient norm : 0.0205140 Eh/α predicted -0.1625115E-02 ( 108.06%) displ. norm : 0.4874770 α lambda -0.1892325E-02 maximum displ.: 0.1469899 α in ANC's #37, #9, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -209.8508290 -0.209851E+03 0.570E-02 1.11 0.0 T 2 -209.8508386 -0.964564E-05 0.427E-02 1.11 1.0 T 3 -209.8508383 0.269922E-06 0.406E-02 1.11 1.0 T 4 -209.8508458 -0.746797E-05 0.184E-02 1.11 1.0 T 5 -209.8508493 -0.353718E-05 0.593E-03 1.11 1.5 T 6 -209.8508496 -0.286189E-06 0.284E-03 1.11 3.2 T 7 -209.8508497 -0.455729E-07 0.121E-03 1.11 7.5 T 8 -209.8508497 -0.248122E-08 0.775E-04 1.11 11.7 T 9 -209.8508497 -0.547550E-08 0.261E-04 1.11 34.9 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.080 sec * total energy : -207.0527963 Eh change -0.1078306E-02 Eh gradient norm : 0.0136564 Eh/α predicted -0.1171003E-02 ( 8.60%) displ. norm : 0.3240546 α lambda -0.7569708E-03 maximum displ.: 0.1115521 α in ANC's #11, #9, #35, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -209.8487482 -0.209849E+03 0.409E-02 1.12 0.0 T 2 -209.8487478 0.398127E-06 0.410E-02 1.12 1.0 T 3 -209.8487562 -0.832862E-05 0.214E-02 1.12 1.0 T 4 -209.8487542 0.192446E-05 0.179E-02 1.12 1.0 T 5 -209.8487576 -0.340706E-05 0.309E-03 1.12 2.9 T 6 -209.8487579 -0.213078E-06 0.199E-03 1.12 4.6 T 7 -209.8487579 -0.200452E-07 0.670E-04 1.12 13.6 T 8 -209.8487579 -0.326915E-08 0.376E-04 1.12 24.2 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.079 sec * total energy : -207.0532491 Eh change -0.4528326E-03 Eh gradient norm : 0.0120504 Eh/α predicted -0.4182332E-03 ( -7.64%) displ. norm : 0.3733449 α lambda -0.1112609E-02 maximum displ.: 0.1245389 α in ANC's #11, #27, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -209.8531964 -0.209853E+03 0.585E-02 1.15 0.0 T 2 -209.8531971 -0.772595E-06 0.512E-02 1.15 1.0 T 3 -209.8532083 -0.111516E-04 0.329E-02 1.15 1.0 T 4 -209.8532068 0.149934E-05 0.250E-02 1.16 1.0 T 5 -209.8532122 -0.545058E-05 0.443E-03 1.15 2.1 T 6 -209.8532125 -0.307306E-06 0.276E-03 1.15 3.3 T 7 -209.8532126 -0.405820E-07 0.122E-03 1.15 7.4 T 8 -209.8532126 -0.119374E-07 0.521E-04 1.15 17.4 T 9 -209.8532126 -0.629484E-09 0.215E-04 1.15 42.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.080 sec * total energy : -207.0538700 Eh change -0.6208666E-03 Eh gradient norm : 0.0095325 Eh/α predicted -0.6338520E-03 ( 2.09%) displ. norm : 0.5099218 α lambda -0.5989813E-03 maximum displ.: 0.1755740 α in ANC's #11, #9, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -209.8506188 -0.209851E+03 0.650E-02 1.16 0.0 T 2 -209.8506148 0.400344E-05 0.601E-02 1.16 1.0 T 3 -209.8506280 -0.131516E-04 0.310E-02 1.16 1.0 T 4 -209.8506246 0.341560E-05 0.336E-02 1.16 1.0 T 5 -209.8506317 -0.711327E-05 0.475E-03 1.16 1.9 T 6 -209.8506319 -0.257204E-06 0.196E-03 1.16 4.6 T 7 -209.8506319 -0.160032E-07 0.983E-04 1.16 9.2 T 8 -209.8506319 -0.455930E-08 0.529E-04 1.16 17.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0542893 Eh change -0.4192939E-03 Eh gradient norm : 0.0081775 Eh/α predicted -0.3773661E-03 ( -10.00%) displ. norm : 0.4069884 α lambda -0.4797267E-03 maximum displ.: 0.1802763 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -209.8544463 -0.209854E+03 0.703E-02 1.18 0.0 T 2 -209.8544437 0.267864E-05 0.728E-02 1.18 1.0 T 3 -209.8544639 -0.202510E-04 0.265E-02 1.18 1.0 T 4 -209.8544610 0.291559E-05 0.297E-02 1.18 1.0 T 5 -209.8544659 -0.490402E-05 0.443E-03 1.18 2.1 T 6 -209.8544662 -0.304390E-06 0.249E-03 1.18 3.6 T 7 -209.8544662 -0.452133E-07 0.105E-03 1.18 8.6 T 8 -209.8544662 -0.699578E-08 0.576E-04 1.18 15.8 T 9 -209.8544662 -0.759428E-10 0.285E-04 1.18 31.9 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.080 sec * total energy : -207.0545955 Eh change -0.3062706E-03 Eh gradient norm : 0.0056077 Eh/α predicted -0.2795949E-03 ( -8.71%) displ. norm : 0.4117297 α lambda -0.2700663E-03 maximum displ.: 0.1939265 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -209.8539232 -0.209854E+03 0.621E-02 1.19 0.0 T 2 -209.8539152 0.802253E-05 0.681E-02 1.20 1.0 T 3 -209.8539345 -0.193488E-04 0.268E-02 1.20 1.0 T 4 -209.8539338 0.744950E-06 0.251E-02 1.20 1.0 T 5 -209.8539370 -0.319413E-05 0.406E-03 1.20 2.2 T 6 -209.8539372 -0.233314E-06 0.199E-03 1.20 4.6 T 7 -209.8539372 -0.233341E-07 0.702E-04 1.20 12.9 T 8 -209.8539372 -0.309723E-08 0.506E-04 1.20 18.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.079 sec * total energy : -207.0547858 Eh change -0.1902625E-03 Eh gradient norm : 0.0053626 Eh/α predicted -0.1579295E-03 ( -16.99%) displ. norm : 0.3379445 α lambda -0.2532039E-03 maximum displ.: 0.1923360 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -209.8580435 -0.209858E+03 0.600E-02 1.22 0.0 T 2 -209.8580388 0.472813E-05 0.654E-02 1.22 1.0 T 3 -209.8580571 -0.183083E-04 0.247E-02 1.22 1.0 T 4 -209.8580558 0.130168E-05 0.246E-02 1.22 1.0 T 5 -209.8580589 -0.309861E-05 0.347E-03 1.22 2.6 T 6 -209.8580591 -0.259427E-06 0.242E-03 1.22 3.8 T 7 -209.8580592 -0.604247E-07 0.725E-04 1.22 12.5 T 8 -209.8580592 -0.516431E-08 0.496E-04 1.22 18.3 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.0549471 Eh change -0.1613286E-03 Eh gradient norm : 0.0055177 Eh/α predicted -0.1410665E-03 ( -12.56%) displ. norm : 0.3583508 α lambda -0.1930042E-03 maximum displ.: 0.2075111 α in ANC's #11, #5, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -209.8559589 -0.209856E+03 0.531E-02 1.23 0.0 T 2 -209.8559545 0.442830E-05 0.559E-02 1.24 1.0 T 3 -209.8559674 -0.128880E-04 0.237E-02 1.24 1.0 T 4 -209.8559665 0.917526E-06 0.232E-02 1.24 1.0 T 5 -209.8559691 -0.266612E-05 0.359E-03 1.24 2.5 T 6 -209.8559693 -0.194736E-06 0.195E-03 1.24 4.7 T 7 -209.8559693 -0.266468E-07 0.764E-04 1.24 11.9 T 8 -209.8559693 -0.610257E-08 0.428E-04 1.24 21.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0550820 Eh change -0.1349129E-03 Eh gradient norm : 0.0058661 Eh/α predicted -0.1088959E-03 ( -19.28%) displ. norm : 0.3395536 α lambda -0.2093960E-03 maximum displ.: 0.2108470 α in ANC's #11, #5, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -209.8552261 -0.209855E+03 0.522E-02 1.24 0.0 T 2 -209.8552222 0.387811E-05 0.516E-02 1.24 1.0 T 3 -209.8552323 -0.100902E-04 0.240E-02 1.24 1.0 T 4 -209.8552309 0.138962E-05 0.250E-02 1.24 1.0 T 5 -209.8552341 -0.314509E-05 0.354E-03 1.24 2.6 T 6 -209.8552342 -0.156607E-06 0.148E-03 1.24 6.2 T 7 -209.8552343 -0.125764E-07 0.791E-04 1.24 11.5 T 8 -209.8552343 -0.421900E-08 0.362E-04 1.24 25.1 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.0552397 Eh change -0.1576574E-03 Eh gradient norm : 0.0048772 Eh/α predicted -0.1167697E-03 ( -25.93%) displ. norm : 0.3611698 α lambda -0.2453795E-03 maximum displ.: 0.2059779 α in ANC's #11, #5, #16, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -209.8555261 -0.209856E+03 0.576E-02 1.24 0.0 T 2 -209.8555239 0.217330E-05 0.501E-02 1.23 1.0 T 3 -209.8555312 -0.728512E-05 0.292E-02 1.24 1.0 T 4 -209.8555306 0.538280E-06 0.268E-02 1.24 1.0 T 5 -209.8555340 -0.333677E-05 0.280E-03 1.24 3.2 T 6 -209.8555341 -0.925434E-07 0.167E-03 1.24 5.5 T 7 -209.8555341 -0.159341E-07 0.881E-04 1.24 10.3 T 8 -209.8555341 -0.632011E-08 0.446E-04 1.24 20.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0553798 Eh change -0.1400941E-03 Eh gradient norm : 0.0068819 Eh/α predicted -0.1386962E-03 ( -1.00%) displ. norm : 0.2385750 α lambda -0.1794447E-03 maximum displ.: 0.1325712 α in ANC's #11, #1, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -209.8551969 -0.209855E+03 0.414E-02 1.23 0.0 T 2 -209.8551957 0.115123E-05 0.364E-02 1.23 1.0 T 3 -209.8552004 -0.467386E-05 0.243E-02 1.23 1.0 T 4 -209.8552015 -0.110821E-05 0.151E-02 1.23 1.0 T 5 -209.8552027 -0.119147E-05 0.198E-03 1.23 4.6 T 6 -209.8552028 -0.622099E-07 0.135E-03 1.23 6.7 T 7 -209.8552028 -0.100939E-07 0.593E-04 1.23 15.3 T 8 -209.8552028 -0.268093E-08 0.375E-04 1.23 24.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0554717 Eh change -0.9189853E-04 Eh gradient norm : 0.0056771 Eh/α predicted -0.9483411E-04 ( 3.19%) displ. norm : 0.1132648 α lambda -0.9388034E-04 maximum displ.: 0.0539918 α in ANC's #11, #19, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -209.8554018 -0.209855E+03 0.209E-02 1.22 0.0 T 2 -209.8554017 0.987734E-07 0.174E-02 1.22 1.0 T 3 -209.8554025 -0.774382E-06 0.134E-02 1.22 1.0 T 4 -209.8554030 -0.464127E-06 0.544E-03 1.22 1.7 T 5 -209.8554033 -0.329485E-06 0.918E-04 1.22 9.9 T 6 -209.8554033 -0.187299E-07 0.448E-04 1.22 20.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.0555422 Eh change -0.7048743E-04 Eh gradient norm : 0.0037958 Eh/α predicted -0.4754384E-04 ( -32.55%) displ. norm : 0.2047253 α lambda -0.1534278E-03 maximum displ.: 0.0587828 α in ANC's #27, #23, #11, ... * RMSD in coord.: 0.6258282 α energy gain -0.1378306E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9889646763893017E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010074 0.010131 0.010178 0.010227 0.010326 0.010417 0.010503 0.010623 0.010663 0.010833 Highest eigenvalues 2.188834 2.191444 2.220424 2.333958 2.345959 2.346026 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -209.8589497 -0.209859E+03 0.420E-02 1.22 0.0 T 2 -209.8589505 -0.739048E-06 0.317E-02 1.22 1.0 T 3 -209.8589511 -0.607030E-06 0.278E-02 1.22 1.0 T 4 -209.8589531 -0.199191E-05 0.924E-03 1.22 1.0 T 5 -209.8589544 -0.134300E-05 0.202E-03 1.22 4.5 T 6 -209.8589545 -0.801250E-07 0.137E-03 1.22 6.7 T 7 -209.8589545 -0.297103E-07 0.788E-04 1.22 11.5 T 8 -209.8589545 -0.285172E-08 0.344E-04 1.22 26.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.080 sec * total energy : -207.0556312 Eh change -0.8901294E-04 Eh gradient norm : 0.0044247 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0564128 α lambda -0.8763867E-04 maximum displ.: 0.0155084 α in ANC's #17, #29, #26, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -209.8581725 -0.209858E+03 0.133E-02 1.22 0.0 T 2 -209.8581726 -0.591876E-07 0.134E-02 1.22 1.0 T 3 -209.8581734 -0.857547E-06 0.574E-03 1.22 1.6 T 4 -209.8581734 0.421581E-07 0.551E-03 1.22 1.7 T 5 -209.8581736 -0.144983E-06 0.786E-04 1.22 11.6 T 6 -209.8581736 -0.836243E-08 0.773E-04 1.22 11.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.0556951 Eh change -0.6390288E-04 Eh gradient norm : 0.0022101 Eh/α predicted -0.4398385E-04 ( -31.17%) displ. norm : 0.1803638 α lambda -0.1936297E-03 maximum displ.: 0.0523154 α in ANC's #17, #26, #29, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -209.8556988 -0.209856E+03 0.469E-02 1.22 0.0 T 2 -209.8556983 0.501360E-06 0.514E-02 1.23 1.0 T 3 -209.8557084 -0.100586E-04 0.163E-02 1.23 1.0 T 4 -209.8557070 0.144306E-05 0.163E-02 1.23 1.0 T 5 -209.8557089 -0.195777E-05 0.306E-03 1.23 3.0 T 6 -209.8557091 -0.155644E-06 0.127E-03 1.23 7.2 T 7 -209.8557091 -0.181956E-08 0.826E-04 1.23 11.0 T 8 -209.8557091 -0.723793E-08 0.500E-04 1.23 18.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0557104 Eh change -0.1535927E-04 Eh gradient norm : 0.0063408 Eh/α predicted -0.9996462E-04 ( 550.84%) displ. norm : 0.0564014 α lambda -0.1541883E-03 maximum displ.: 0.0227856 α in ANC's #3, #54, #17, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -209.8563610 -0.209856E+03 0.285E-02 1.23 0.0 T 2 -209.8563597 0.130018E-05 0.321E-02 1.23 1.0 T 3 -209.8563638 -0.406708E-05 0.884E-03 1.23 1.0 T 4 -209.8563637 0.874861E-07 0.848E-03 1.23 1.1 T 5 -209.8563641 -0.466989E-06 0.224E-03 1.23 4.1 T 6 -209.8563642 -0.358664E-07 0.596E-04 1.23 15.3 T 7 -209.8563642 0.204409E-09 0.352E-04 1.23 25.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0558054 Eh change -0.9494832E-04 Eh gradient norm : 0.0032451 Eh/α predicted -0.7734319E-04 ( -18.54%) displ. norm : 0.0831585 α lambda -0.6145639E-04 maximum displ.: 0.0287109 α in ANC's #26, #17, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -209.8566166 -0.209857E+03 0.134E-02 1.23 0.0 T 2 -209.8566164 0.268448E-06 0.121E-02 1.23 1.0 T 3 -209.8566169 -0.490865E-06 0.754E-03 1.23 1.2 T 4 -209.8566168 0.230656E-08 0.625E-03 1.23 1.5 T 5 -209.8566171 -0.278389E-06 0.110E-03 1.23 8.3 T 6 -209.8566171 -0.104481E-07 0.380E-04 1.23 23.9 T 7 -209.8566171 -0.570765E-09 0.177E-04 1.23 51.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -207.0558573 Eh change -0.5193143E-04 Eh gradient norm : 0.0019571 Eh/α predicted -0.3094471E-04 ( -40.41%) displ. norm : 0.4692232 α lambda -0.1676187E-03 maximum displ.: 0.1642068 α in ANC's #26, #17, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -209.8539370 -0.209854E+03 0.650E-02 1.22 0.0 T 2 -209.8539333 0.365693E-05 0.515E-02 1.23 1.0 T 3 -209.8539340 -0.623821E-06 0.443E-02 1.22 1.0 T 4 -209.8539415 -0.753345E-05 0.262E-02 1.22 1.0 T 5 -209.8539466 -0.513110E-05 0.487E-03 1.22 1.9 T 6 -209.8539468 -0.231002E-06 0.183E-03 1.22 5.0 T 7 -209.8539469 -0.128097E-07 0.102E-03 1.22 8.9 T 8 -209.8539469 -0.727880E-08 0.491E-04 1.22 18.5 T 9 -209.8539469 -0.936609E-09 0.221E-04 1.22 41.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.080 sec * total energy : -207.0559575 Eh change -0.1001669E-03 Eh gradient norm : 0.0083792 Eh/α predicted -0.9201199E-04 ( -8.14%) displ. norm : 0.0295259 α lambda -0.9499906E-04 maximum displ.: 0.0082686 α in ANC's #17, #3, #29, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -209.8561114 -0.209856E+03 0.956E-03 1.22 0.0 T 2 -209.8561117 -0.279330E-06 0.923E-03 1.22 1.0 T 3 -209.8561120 -0.345655E-06 0.500E-03 1.22 1.8 T 4 -209.8561120 -0.392934E-07 0.378E-03 1.22 2.4 T 5 -209.8561121 -0.800154E-07 0.914E-04 1.22 9.9 T 6 -209.8561121 -0.482410E-08 0.695E-04 1.22 13.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.0560303 Eh change -0.7278506E-04 Eh gradient norm : 0.0050474 Eh/α predicted -0.4754610E-04 ( -34.68%) displ. norm : 0.1945479 α lambda -0.1488283E-03 maximum displ.: 0.0606833 α in ANC's #26, #7, #55, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -209.8570205 -0.209857E+03 0.255E-02 1.22 0.0 T 2 -209.8570210 -0.534647E-06 0.176E-02 1.22 1.0 T 3 -209.8570201 0.909786E-06 0.185E-02 1.22 1.0 T 4 -209.8570215 -0.138357E-05 0.612E-03 1.22 1.5 T 5 -209.8570219 -0.409597E-06 0.141E-03 1.22 6.4 T 6 -209.8570219 -0.295091E-07 0.672E-04 1.22 13.5 T 7 -209.8570220 -0.731896E-08 0.359E-04 1.22 25.3 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.0561354 Eh change -0.1051411E-03 Eh gradient norm : 0.0015063 Eh/α predicted -0.7723305E-04 ( -26.54%) displ. norm : 0.4855050 α lambda -0.1200311E-03 maximum displ.: 0.1621195 α in ANC's #26, #7, #17, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -209.8540562 -0.209854E+03 0.595E-02 1.22 0.0 T 2 -209.8540570 -0.783276E-06 0.383E-02 1.22 1.0 T 3 -209.8540434 0.136332E-04 0.430E-02 1.21 1.0 T 4 -209.8540598 -0.163849E-04 0.753E-03 1.22 1.2 T 5 -209.8540607 -0.946940E-06 0.222E-03 1.22 4.1 T 6 -209.8540608 -0.529469E-07 0.103E-03 1.22 8.8 T 7 -209.8540608 -0.668402E-08 0.557E-04 1.22 16.3 T 8 -209.8540608 -0.269085E-08 0.296E-04 1.22 30.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0562529 Eh change -0.1174957E-03 Eh gradient norm : 0.0048835 Eh/α predicted -0.6631162E-04 ( -43.56%) displ. norm : 0.1754596 α lambda -0.8454299E-04 maximum displ.: 0.0526083 α in ANC's #26, #1, #41, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -209.8553572 -0.209855E+03 0.238E-02 1.21 0.0 T 2 -209.8553568 0.330207E-06 0.210E-02 1.21 1.0 T 3 -209.8553580 -0.117003E-05 0.133E-02 1.21 1.0 T 4 -209.8553581 -0.103052E-06 0.720E-03 1.21 1.3 T 5 -209.8553585 -0.427713E-06 0.814E-04 1.21 11.2 T 6 -209.8553586 -0.148598E-07 0.449E-04 1.21 20.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.0563196 Eh change -0.6666728E-04 Eh gradient norm : 0.0036721 Eh/α predicted -0.4357673E-04 ( -34.64%) displ. norm : 0.2866180 α lambda -0.1268094E-03 maximum displ.: 0.0884372 α in ANC's #1, #55, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -209.8572601 -0.209857E+03 0.381E-02 1.21 0.0 T 2 -209.8572584 0.173286E-05 0.353E-02 1.21 1.0 T 3 -209.8572619 -0.354896E-05 0.204E-02 1.21 1.0 T 4 -209.8572618 0.108094E-06 0.134E-02 1.22 1.0 T 5 -209.8572631 -0.130533E-05 0.188E-03 1.22 4.8 T 6 -209.8572632 -0.372730E-07 0.993E-04 1.22 9.2 T 7 -209.8572632 -0.352551E-08 0.540E-04 1.22 16.8 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.0564093 Eh change -0.8975121E-04 Eh gradient norm : 0.0024576 Eh/α predicted -0.6861625E-04 ( -23.55%) displ. norm : 0.2766144 α lambda -0.8395871E-04 maximum displ.: 0.0900197 α in ANC's #1, #11, #55, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -209.8570184 -0.209857E+03 0.334E-02 1.22 0.0 T 2 -209.8570171 0.128021E-05 0.280E-02 1.22 1.0 T 3 -209.8570182 -0.109374E-05 0.221E-02 1.22 1.0 T 4 -209.8570196 -0.140808E-05 0.109E-02 1.22 1.0 T 5 -209.8570205 -0.841319E-06 0.183E-03 1.22 5.0 T 6 -209.8570205 -0.423486E-07 0.103E-03 1.22 8.8 T 7 -209.8570205 -0.504320E-08 0.421E-04 1.22 21.6 T 8 -209.8570205 -0.245799E-08 0.181E-04 1.22 50.2 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.080 sec * total energy : -207.0564717 Eh change -0.6234120E-04 Eh gradient norm : 0.0029875 Eh/α predicted -0.4519483E-04 ( -27.50%) displ. norm : 0.2959699 α lambda -0.1347525E-03 maximum displ.: 0.1155908 α in ANC's #11, #1, #31, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -209.8611285 -0.209861E+03 0.410E-02 1.23 0.0 T 2 -209.8611268 0.162224E-05 0.397E-02 1.23 1.0 T 3 -209.8611333 -0.648387E-05 0.227E-02 1.23 1.0 T 4 -209.8611336 -0.317194E-06 0.175E-02 1.23 1.0 T 5 -209.8611352 -0.151454E-05 0.352E-03 1.23 2.6 T 6 -209.8611353 -0.131379E-06 0.190E-03 1.23 4.8 T 7 -209.8611353 -0.258208E-07 0.748E-04 1.23 12.2 T 8 -209.8611353 -0.388471E-08 0.400E-04 1.23 22.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0565146 Eh change -0.4295424E-04 Eh gradient norm : 0.0053824 Eh/α predicted -0.7328101E-04 ( 70.60%) displ. norm : 0.4594125 α lambda -0.1747910E-03 maximum displ.: 0.1523214 α in ANC's #11, #1, #55, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -209.8538027 -0.209854E+03 0.553E-02 1.24 0.0 T 2 -209.8538031 -0.323968E-06 0.435E-02 1.25 1.0 T 3 -209.8538022 0.852274E-06 0.401E-02 1.24 1.0 T 4 -209.8538097 -0.749015E-05 0.209E-02 1.24 1.0 T 5 -209.8538123 -0.256089E-05 0.365E-03 1.24 2.5 T 6 -209.8538124 -0.121061E-06 0.237E-03 1.24 3.8 T 7 -209.8538124 -0.302381E-07 0.818E-04 1.25 11.1 T 8 -209.8538124 -0.357952E-08 0.515E-04 1.24 17.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.079 sec * total energy : -207.0565398 Eh change -0.2517363E-04 Eh gradient norm : 0.0078058 Eh/α predicted -0.1058438E-03 ( 320.46%) displ. norm : 0.2316230 α lambda -0.1797220E-03 maximum displ.: 0.0741661 α in ANC's #55, #1, #11, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -209.8572398 -0.209857E+03 0.328E-02 1.24 0.0 T 2 -209.8572397 0.102807E-06 0.292E-02 1.24 1.0 T 3 -209.8572418 -0.211818E-05 0.188E-02 1.24 1.0 T 4 -209.8572423 -0.457174E-06 0.100E-02 1.24 1.0 T 5 -209.8572430 -0.715337E-06 0.171E-03 1.24 5.3 T 6 -209.8572430 -0.197599E-07 0.128E-03 1.24 7.1 T 7 -209.8572430 -0.108914E-07 0.524E-04 1.24 17.4 T 8 -209.8572430 -0.269978E-09 0.381E-04 1.24 23.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.080 sec * total energy : -207.0566212 Eh change -0.8138444E-04 Eh gradient norm : 0.0022940 Eh/α predicted -0.9468406E-04 ( 16.34%) displ. norm : 0.0916658 α lambda -0.4868646E-04 maximum displ.: 0.0341944 α in ANC's #11, #1, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -209.8574499 -0.209857E+03 0.139E-02 1.24 0.0 T 2 -209.8574496 0.277213E-06 0.146E-02 1.25 1.0 T 3 -209.8574505 -0.910414E-06 0.674E-03 1.24 1.3 T 4 -209.8574505 0.294159E-07 0.627E-03 1.25 1.5 T 5 -209.8574507 -0.227799E-06 0.827E-04 1.24 11.0 T 6 -209.8574507 -0.825543E-08 0.583E-04 1.25 15.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0566595 Eh change -0.3834895E-04 Eh gradient norm : 0.0015696 Eh/α predicted -0.2454901E-04 ( -35.99%) displ. norm : 0.5387390 α lambda -0.1151170E-03 maximum displ.: 0.2039980 α in ANC's #11, #1, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -209.8539624 -0.209854E+03 0.728E-02 1.26 0.0 T 2 -209.8539510 0.113088E-04 0.754E-02 1.26 1.0 T 3 -209.8539751 -0.240602E-04 0.358E-02 1.26 1.0 T 4 -209.8539744 0.655878E-06 0.331E-02 1.26 1.0 T 5 -209.8539807 -0.620663E-05 0.386E-03 1.26 2.4 T 6 -209.8539809 -0.218586E-06 0.238E-03 1.26 3.8 T 7 -209.8539809 -0.209351E-07 0.954E-04 1.26 9.5 T 8 -209.8539809 -0.353566E-08 0.661E-04 1.26 13.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.080 sec * total energy : -207.0567221 Eh change -0.6253764E-04 Eh gradient norm : 0.0049108 Eh/α predicted -0.6499491E-04 ( 3.93%) displ. norm : 0.0391133 α lambda -0.4359110E-04 maximum displ.: 0.0141309 α in ANC's #37, #55, #11, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -209.8561368 -0.209856E+03 0.100E-02 1.26 0.0 T 2 -209.8561370 -0.173050E-06 0.107E-02 1.25 1.0 T 3 -209.8561375 -0.563986E-06 0.446E-03 1.25 2.0 T 4 -209.8561375 0.147235E-07 0.382E-03 1.26 2.4 T 5 -209.8561376 -0.852003E-07 0.753E-04 1.26 12.1 T 6 -209.8561376 -0.972986E-08 0.657E-04 1.25 13.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0567521 Eh change -0.2998569E-04 Eh gradient norm : 0.0022120 Eh/α predicted -0.2182988E-04 ( -27.20%) displ. norm : 0.1000133 α lambda -0.3429200E-04 maximum displ.: 0.0369877 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -209.8576567 -0.209858E+03 0.143E-02 1.25 0.0 T 2 -209.8576566 0.129287E-06 0.156E-02 1.25 1.0 T 3 -209.8576579 -0.129087E-05 0.628E-03 1.25 1.4 T 4 -209.8576577 0.142216E-06 0.515E-03 1.25 1.8 T 5 -209.8576580 -0.243676E-06 0.690E-04 1.25 13.2 T 6 -209.8576580 -0.169304E-07 0.482E-04 1.25 18.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0567750 Eh change -0.2296191E-04 Eh gradient norm : 0.0012032 Eh/α predicted -0.1732144E-04 ( -24.56%) displ. norm : 0.1709073 α lambda -0.2171793E-04 maximum displ.: 0.0646530 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -209.8587095 -0.209859E+03 0.167E-02 1.24 0.0 T 2 -209.8587093 0.151088E-06 0.128E-02 1.24 1.0 T 3 -209.8587096 -0.315851E-06 0.110E-02 1.24 1.0 T 4 -209.8587104 -0.738609E-06 0.570E-03 1.24 1.6 T 5 -209.8587108 -0.449751E-06 0.160E-03 1.24 5.7 T 6 -209.8587109 -0.417174E-07 0.428E-04 1.24 21.2 T 7 -209.8587109 0.263242E-09 0.312E-04 1.24 29.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0567961 Eh change -0.2113103E-04 Eh gradient norm : 0.0016195 Eh/α predicted -0.1100551E-04 ( -47.92%) displ. norm : 0.2758068 α lambda -0.2511730E-04 maximum displ.: 0.1032213 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -209.8564164 -0.209856E+03 0.265E-02 1.24 0.0 T 2 -209.8564153 0.119048E-05 0.190E-02 1.24 1.0 T 3 -209.8564089 0.637466E-05 0.243E-02 1.24 1.0 T 4 -209.8564174 -0.856446E-05 0.826E-03 1.24 1.1 T 5 -209.8564186 -0.111157E-05 0.179E-03 1.24 5.1 T 6 -209.8564186 -0.541104E-07 0.874E-04 1.24 10.4 T 7 -209.8564186 -0.167623E-08 0.380E-04 1.24 23.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.079 sec * total energy : -207.0567946 Eh change 0.1548726E-05 Eh gradient norm : 0.0045847 Eh/α predicted -0.1299012E-04 (-938.76%) displ. norm : 0.0710967 α lambda -0.5096232E-04 maximum displ.: 0.0297916 α in ANC's #16, #23, #11, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -209.8575777 -0.209858E+03 0.127E-02 1.24 0.0 T 2 -209.8575780 -0.294973E-06 0.986E-03 1.24 1.0 T 3 -209.8575782 -0.128432E-06 0.758E-03 1.24 1.2 T 4 -209.8575783 -0.148079E-06 0.419E-03 1.24 2.2 T 5 -209.8575784 -0.940036E-07 0.701E-04 1.24 13.0 T 6 -209.8575784 -0.378853E-08 0.341E-04 1.24 26.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.079 sec * total energy : -207.0568262 Eh change -0.3161362E-04 Eh gradient norm : 0.0019864 Eh/α predicted -0.2560140E-04 ( -19.02%) displ. norm : 0.0733973 α lambda -0.1851688E-04 maximum displ.: 0.0351313 α in ANC's #11, #16, #27, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -209.8581061 -0.209858E+03 0.122E-02 1.24 0.0 T 2 -209.8581064 -0.341463E-06 0.103E-02 1.24 1.0 T 3 -209.8581068 -0.398650E-06 0.481E-03 1.24 1.9 T 4 -209.8581067 0.117184E-06 0.414E-03 1.24 2.2 T 5 -209.8581069 -0.162635E-06 0.695E-04 1.24 13.1 T 6 -209.8581069 -0.841467E-08 0.477E-04 1.24 19.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0568422 Eh change -0.1600419E-04 Eh gradient norm : 0.0015560 Eh/α predicted -0.9282259E-05 ( -42.00%) displ. norm : 0.1248355 α lambda -0.1697691E-04 maximum displ.: 0.0519253 α in ANC's #8, #16, #27, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -209.8581998 -0.209858E+03 0.151E-02 1.25 0.0 T 2 -209.8582000 -0.211009E-06 0.124E-02 1.25 1.0 T 3 -209.8582003 -0.312322E-06 0.773E-03 1.25 1.2 T 4 -209.8582001 0.175054E-06 0.586E-03 1.25 1.6 T 5 -209.8582004 -0.306741E-06 0.813E-04 1.25 11.2 T 6 -209.8582004 -0.108623E-07 0.523E-04 1.25 17.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0568608 Eh change -0.1861662E-04 Eh gradient norm : 0.0019245 Eh/α predicted -0.8548579E-05 ( -54.08%) displ. norm : 0.2937437 α lambda -0.3312666E-04 maximum displ.: 0.1262415 α in ANC's #8, #16, #1, ... * RMSD in coord.: 0.3333786 α energy gain -0.1318666E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9915921128862165E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010067 0.010130 0.010168 0.010224 0.010314 0.010379 0.010504 0.010617 0.010654 0.010793 Highest eigenvalues 2.185678 2.191357 2.222378 2.337146 2.346257 2.346888 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -209.8567614 -0.209857E+03 0.323E-02 1.25 0.0 T 2 -209.8567618 -0.356800E-06 0.250E-02 1.26 1.0 T 3 -209.8567622 -0.410271E-06 0.199E-02 1.26 1.0 T 4 -209.8567624 -0.243322E-06 0.124E-02 1.26 1.0 T 5 -209.8567638 -0.137103E-05 0.211E-03 1.26 4.3 T 6 -209.8567639 -0.605025E-07 0.993E-04 1.26 9.2 T 7 -209.8567639 -0.380572E-08 0.456E-04 1.26 19.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0568887 Eh change -0.2786947E-04 Eh gradient norm : 0.0024384 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0218051 α lambda -0.5887432E-05 maximum displ.: 0.0058474 α in ANC's #24, #27, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -209.8574931 -0.209857E+03 0.507E-03 1.26 0.0 T 2 -209.8574932 -0.107949E-06 0.487E-03 1.25 1.9 T 3 -209.8574933 -0.108163E-06 0.250E-03 1.26 3.6 T 4 -209.8574933 0.276511E-07 0.231E-03 1.26 3.9 T 5 -209.8574933 -0.517838E-07 0.428E-04 1.26 21.3 T 6 -209.8574933 -0.281642E-08 0.279E-04 1.25 32.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.079 sec * total energy : -207.0569016 Eh change -0.1293908E-04 Eh gradient norm : 0.0010065 Eh/α predicted -0.8610267E-05 ( -33.46%) displ. norm : 0.0787971 α lambda -0.1729506E-04 maximum displ.: 0.0229535 α in ANC's #27, #11, #24, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -209.8586906 -0.209859E+03 0.136E-02 1.25 0.0 T 2 -209.8586913 -0.642052E-06 0.128E-02 1.25 1.0 T 3 -209.8586922 -0.908665E-06 0.721E-03 1.25 1.3 T 4 -209.8586920 0.134568E-06 0.499E-03 1.25 1.8 T 5 -209.8586923 -0.287584E-06 0.158E-03 1.25 5.8 T 6 -209.8586924 -0.322046E-07 0.659E-04 1.25 13.8 T 7 -209.8586924 -0.289228E-08 0.266E-04 1.25 34.2 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.079 sec * total energy : -207.0569103 Eh change -0.8653429E-05 Eh gradient norm : 0.0023333 Eh/α predicted -0.9876311E-05 ( 14.13%) displ. norm : 0.0633027 α lambda -0.2597633E-04 maximum displ.: 0.0168092 α in ANC's #11, #27, #24, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -209.8589994 -0.209859E+03 0.200E-02 1.25 0.0 T 2 -209.8589990 0.386298E-06 0.220E-02 1.25 1.0 T 3 -209.8590008 -0.182841E-05 0.614E-03 1.25 1.5 T 4 -209.8590005 0.346336E-06 0.774E-03 1.25 1.2 T 5 -209.8590010 -0.496133E-06 0.101E-03 1.25 9.0 T 6 -209.8590010 -0.160613E-07 0.514E-04 1.25 17.7 T 7 -209.8590010 -0.394635E-09 0.225E-04 1.25 40.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.079 sec * total energy : -207.0569145 Eh change -0.4180254E-05 Eh gradient norm : 0.0029649 Eh/α predicted -0.1304916E-04 ( 212.16%) displ. norm : 0.0143017 α lambda -0.1897629E-04 maximum displ.: 0.0038701 α in ANC's #35, #53, #54, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -209.8584423 -0.209858E+03 0.850E-03 1.25 0.0 T 2 -209.8584423 -0.172830E-07 0.938E-03 1.25 1.0 T 3 -209.8584426 -0.330136E-06 0.244E-03 1.25 3.7 T 4 -209.8584426 0.484058E-07 0.305E-03 1.25 3.0 T 5 -209.8584427 -0.700039E-07 0.513E-04 1.25 17.7 T 6 -209.8584427 -0.306321E-08 0.257E-04 1.25 35.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.079 sec * total energy : -207.0569277 Eh change -0.1318822E-04 Eh gradient norm : 0.0013199 Eh/α predicted -0.9490383E-05 ( -28.04%) displ. norm : 0.0646626 α lambda -0.1257354E-04 maximum displ.: 0.0218543 α in ANC's #11, #27, #10, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -209.8576823 -0.209858E+03 0.101E-02 1.25 0.0 T 2 -209.8576823 -0.320055E-07 0.938E-03 1.25 1.0 T 3 -209.8576827 -0.328975E-06 0.407E-03 1.25 2.2 T 4 -209.8576826 0.254967E-07 0.313E-03 1.25 2.9 T 5 -209.8576827 -0.582399E-07 0.501E-04 1.25 18.1 T 6 -209.8576827 -0.180242E-08 0.367E-04 1.25 24.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.079 sec * total energy : -207.0569393 Eh change -0.1161235E-04 Eh gradient norm : 0.0010988 Eh/α predicted -0.6300817E-05 ( -45.74%) displ. norm : 0.1000803 α lambda -0.9559039E-05 maximum displ.: 0.0341155 α in ANC's #11, #27, #6, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -209.8574744 -0.209857E+03 0.107E-02 1.25 0.0 T 2 -209.8574743 0.858540E-07 0.773E-03 1.25 1.2 T 3 -209.8574742 0.157612E-06 0.705E-03 1.25 1.3 T 4 -209.8574745 -0.335858E-06 0.355E-03 1.25 2.6 T 5 -209.8574746 -0.118915E-06 0.587E-04 1.25 15.5 T 6 -209.8574746 -0.509945E-08 0.219E-04 1.25 41.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0569510 Eh change -0.1172635E-04 Eh gradient norm : 0.0015163 Eh/α predicted -0.4808992E-05 ( -58.99%) displ. norm : 0.2210753 α lambda -0.1961138E-04 maximum displ.: 0.0756880 α in ANC's #11, #6, #10, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -209.8571626 -0.209857E+03 0.226E-02 1.25 0.0 T 2 -209.8571622 0.347011E-06 0.156E-02 1.25 1.0 T 3 -209.8571607 0.154597E-05 0.147E-02 1.25 1.0 T 4 -209.8571627 -0.200984E-05 0.869E-03 1.25 1.0 T 5 -209.8571634 -0.746810E-06 0.137E-03 1.25 6.7 T 6 -209.8571634 -0.218866E-07 0.417E-04 1.25 21.8 T 7 -209.8571634 0.402167E-10 0.291E-04 1.25 31.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.080 sec * total energy : -207.0569701 Eh change -0.1905128E-04 Eh gradient norm : 0.0019309 Eh/α predicted -0.1003592E-04 ( -47.32%) displ. norm : 0.1222465 α lambda -0.1200529E-04 maximum displ.: 0.0432139 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -209.8575702 -0.209858E+03 0.119E-02 1.25 0.0 T 2 -209.8575702 0.103179E-08 0.788E-03 1.25 1.2 T 3 -209.8575697 0.551332E-06 0.744E-03 1.25 1.2 T 4 -209.8575702 -0.474815E-06 0.545E-03 1.25 1.7 T 5 -209.8575705 -0.308160E-06 0.440E-04 1.25 20.6 T 6 -209.8575705 -0.741758E-08 0.273E-04 1.25 33.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.080 sec * total energy : -207.0569844 Eh change -0.1434582E-04 Eh gradient norm : 0.0012714 Eh/α predicted -0.6063850E-05 ( -57.73%) displ. norm : 0.2255578 α lambda -0.2129187E-04 maximum displ.: 0.0816869 α in ANC's #6, #10, #11, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -209.8577856 -0.209858E+03 0.228E-02 1.26 0.0 T 2 -209.8577856 0.179648E-07 0.165E-02 1.26 1.0 T 3 -209.8577852 0.386184E-06 0.145E-02 1.26 1.0 T 4 -209.8577856 -0.403001E-06 0.997E-03 1.26 1.0 T 5 -209.8577864 -0.797880E-06 0.105E-03 1.26 8.6 T 6 -209.8577864 -0.176056E-07 0.498E-04 1.26 18.3 T 7 -209.8577864 -0.250253E-09 0.310E-04 1.26 29.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570085 Eh change -0.2413925E-04 Eh gradient norm : 0.0009716 Eh/α predicted -0.1088690E-04 ( -54.90%) displ. norm : 0.2931228 α lambda -0.2569372E-04 maximum displ.: 0.1075933 α in ANC's #6, #10, #11, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -209.8574828 -0.209857E+03 0.318E-02 1.26 0.0 T 2 -209.8574829 -0.102392E-06 0.249E-02 1.26 1.0 T 3 -209.8574836 -0.717931E-06 0.181E-02 1.26 1.0 T 4 -209.8574833 0.349245E-06 0.133E-02 1.26 1.0 T 5 -209.8574846 -0.134188E-05 0.168E-03 1.26 5.4 T 6 -209.8574847 -0.464869E-07 0.688E-04 1.26 13.2 T 7 -209.8574847 -0.785661E-09 0.502E-04 1.26 18.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570338 Eh change -0.2525359E-04 Eh gradient norm : 0.0013164 Eh/α predicted -0.1333927E-04 ( -47.18%) displ. norm : 0.2196629 α lambda -0.2447866E-04 maximum displ.: 0.0786562 α in ANC's #6, #10, #16, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -209.8592474 -0.209859E+03 0.278E-02 1.26 0.0 T 2 -209.8592475 -0.857549E-07 0.232E-02 1.26 1.0 T 3 -209.8592487 -0.116254E-05 0.156E-02 1.26 1.0 T 4 -209.8592487 -0.464825E-07 0.878E-03 1.26 1.0 T 5 -209.8592494 -0.626496E-06 0.161E-03 1.26 5.7 T 6 -209.8592494 -0.417107E-07 0.709E-04 1.25 12.8 T 7 -209.8592494 -0.366342E-08 0.468E-04 1.26 19.4 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570429 Eh change -0.9094340E-05 Eh gradient norm : 0.0026360 Eh/α predicted -0.1250261E-04 ( 37.48%) displ. norm : 0.2975188 α lambda -0.3337830E-04 maximum displ.: 0.1093638 α in ANC's #6, #10, #27, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -209.8564919 -0.209856E+03 0.311E-02 1.25 0.0 T 2 -209.8564930 -0.110738E-05 0.211E-02 1.25 1.0 T 3 -209.8564915 0.146240E-05 0.213E-02 1.25 1.0 T 4 -209.8564930 -0.150391E-05 0.108E-02 1.25 1.0 T 5 -209.8564940 -0.968797E-06 0.139E-03 1.25 6.5 T 6 -209.8564940 -0.247963E-07 0.777E-04 1.25 11.7 T 7 -209.8564940 -0.420189E-08 0.389E-04 1.25 23.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570397 Eh change 0.3183069E-05 Eh gradient norm : 0.0033496 Eh/α predicted -0.1817309E-04 (-670.93%) displ. norm : 0.1976699 α lambda -0.4612494E-04 maximum displ.: 0.0720672 α in ANC's #6, #10, #11, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -209.8584739 -0.209858E+03 0.223E-02 1.25 0.0 T 2 -209.8584742 -0.262846E-06 0.173E-02 1.25 1.0 T 3 -209.8584743 -0.167740E-06 0.136E-02 1.25 1.0 T 4 -209.8584744 -0.869441E-07 0.853E-03 1.25 1.1 T 5 -209.8584750 -0.546041E-06 0.124E-03 1.25 7.4 T 6 -209.8584750 -0.199084E-07 0.634E-04 1.25 14.3 T 7 -209.8584750 -0.205733E-08 0.343E-04 1.25 26.5 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570595 Eh change -0.1980084E-04 Eh gradient norm : 0.0006817 Eh/α predicted -0.2396696E-04 ( 21.04%) displ. norm : 0.0352695 α lambda -0.5204125E-05 maximum displ.: 0.0119298 α in ANC's #8, #10, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -209.8583699 -0.209858E+03 0.536E-03 1.25 0.0 T 2 -209.8583698 0.242973E-07 0.566E-03 1.25 1.6 T 3 -209.8583700 -0.108128E-06 0.254E-03 1.25 3.6 T 4 -209.8583699 0.100750E-07 0.204E-03 1.25 4.4 T 5 -209.8583700 -0.239800E-07 0.358E-04 1.25 25.4 T 6 -209.8583700 -0.149430E-08 0.198E-04 1.25 45.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.079 sec * total energy : -207.0570658 Eh change -0.6266843E-05 Eh gradient norm : 0.0005322 Eh/α predicted -0.2609341E-05 ( -58.36%) displ. norm : 0.1622127 α lambda -0.1443701E-04 maximum displ.: 0.0574206 α in ANC's #8, #10, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -209.8580007 -0.209858E+03 0.191E-02 1.25 0.0 T 2 -209.8580005 0.202741E-06 0.175E-02 1.25 1.0 T 3 -209.8580013 -0.755254E-06 0.105E-02 1.25 1.0 T 4 -209.8580013 -0.204514E-07 0.613E-03 1.25 1.5 T 5 -209.8580016 -0.249486E-06 0.889E-04 1.25 10.2 T 6 -209.8580016 -0.124802E-07 0.566E-04 1.25 16.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570794 Eh change -0.1358439E-04 Eh gradient norm : 0.0009787 Eh/α predicted -0.7304413E-05 ( -46.23%) displ. norm : 0.1460033 α lambda -0.8219725E-05 maximum displ.: 0.0544646 α in ANC's #8, #7, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -209.8580121 -0.209858E+03 0.145E-02 1.25 0.0 T 2 -209.8580122 -0.711125E-07 0.918E-03 1.25 1.0 T 3 -209.8580113 0.840192E-06 0.105E-02 1.25 1.0 T 4 -209.8580123 -0.930069E-06 0.332E-03 1.25 2.7 T 5 -209.8580124 -0.102099E-06 0.627E-04 1.25 14.5 T 6 -209.8580124 -0.559072E-08 0.353E-04 1.25 25.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.080 sec * total energy : -207.0570885 Eh change -0.9109697E-05 Eh gradient norm : 0.0012369 Eh/α predicted -0.4149551E-05 ( -54.45%) displ. norm : 0.1711854 α lambda -0.1113134E-04 maximum displ.: 0.0672344 α in ANC's #8, #7, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -209.8584114 -0.209858E+03 0.170E-02 1.25 0.0 T 2 -209.8584116 -0.152163E-06 0.106E-02 1.25 1.0 T 3 -209.8584111 0.497216E-06 0.104E-02 1.25 1.0 T 4 -209.8584116 -0.555898E-06 0.337E-03 1.25 2.7 T 5 -209.8584117 -0.103128E-06 0.594E-04 1.25 15.3 T 6 -209.8584117 -0.442924E-08 0.420E-04 1.25 21.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571022 Eh change -0.1373862E-04 Eh gradient norm : 0.0009133 Eh/α predicted -0.5638778E-05 ( -58.96%) displ. norm : 0.3978212 α lambda -0.2190014E-04 maximum displ.: 0.1553268 α in ANC's #8, #7, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -209.8578122 -0.209858E+03 0.380E-02 1.26 0.0 T 2 -209.8578128 -0.653228E-06 0.249E-02 1.25 1.0 T 3 -209.8578106 0.223737E-05 0.283E-02 1.25 1.0 T 4 -209.8578134 -0.277591E-05 0.429E-03 1.25 2.1 T 5 -209.8578138 -0.448975E-06 0.134E-03 1.25 6.8 T 6 -209.8578138 -0.143580E-07 0.564E-04 1.25 16.1 T 7 -209.8578138 -0.163971E-08 0.490E-04 1.25 18.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571248 Eh change -0.2263040E-04 Eh gradient norm : 0.0015018 Eh/α predicted -0.1172097E-04 ( -48.21%) displ. norm : 0.3099143 α lambda -0.2255050E-04 maximum displ.: 0.1335104 α in ANC's #8, #7, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -209.8584690 -0.209858E+03 0.323E-02 1.26 0.0 T 2 -209.8584691 -0.779771E-07 0.231E-02 1.26 1.0 T 3 -209.8584682 0.902339E-06 0.234E-02 1.26 1.0 T 4 -209.8584700 -0.181856E-05 0.577E-03 1.26 1.6 T 5 -209.8584703 -0.272460E-06 0.102E-03 1.26 8.9 T 6 -209.8584703 -0.968748E-08 0.600E-04 1.26 15.2 T 7 -209.8584703 -0.966793E-09 0.396E-04 1.26 22.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571453 Eh change -0.2044880E-04 Eh gradient norm : 0.0012918 Eh/α predicted -0.1175546E-04 ( -42.51%) displ. norm : 0.1800793 α lambda -0.9656354E-05 maximum displ.: 0.0794216 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -209.8585121 -0.209859E+03 0.181E-02 1.26 0.0 T 2 -209.8585121 0.108329E-08 0.128E-02 1.26 1.0 T 3 -209.8585116 0.565954E-06 0.142E-02 1.26 1.0 T 4 -209.8585124 -0.870217E-06 0.219E-03 1.26 4.1 T 5 -209.8585125 -0.956888E-07 0.111E-03 1.26 8.2 T 6 -209.8585125 -0.101105E-07 0.296E-04 1.26 30.8 T 7 -209.8585125 -0.202846E-09 0.206E-04 1.26 44.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571559 Eh change -0.1062508E-04 Eh gradient norm : 0.0008170 Eh/α predicted -0.4899713E-05 ( -53.89%) displ. norm : 0.1460087 α lambda -0.1487553E-04 maximum displ.: 0.0706771 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -209.8595856 -0.209860E+03 0.193E-02 1.26 0.0 T 2 -209.8595855 0.112031E-06 0.140E-02 1.26 1.0 T 3 -209.8595848 0.671481E-06 0.151E-02 1.26 1.0 T 4 -209.8595860 -0.122095E-05 0.368E-03 1.26 2.5 T 5 -209.8595863 -0.229386E-06 0.102E-03 1.26 8.9 T 6 -209.8595863 -0.181251E-07 0.412E-04 1.26 22.1 T 7 -209.8595863 -0.193401E-08 0.257E-04 1.26 35.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571703 Eh change -0.1440622E-04 Eh gradient norm : 0.0013796 Eh/α predicted -0.7512279E-05 ( -47.85%) displ. norm : 0.1561149 α lambda -0.1216673E-04 maximum displ.: 0.0808956 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -209.8588727 -0.209859E+03 0.191E-02 1.26 0.0 T 2 -209.8588728 -0.232042E-07 0.126E-02 1.26 1.0 T 3 -209.8588714 0.137790E-05 0.152E-02 1.26 1.0 T 4 -209.8588731 -0.166908E-05 0.402E-03 1.26 2.3 T 5 -209.8588733 -0.190570E-06 0.995E-04 1.26 9.1 T 6 -209.8588733 -0.133599E-07 0.403E-04 1.26 22.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.079 sec * total energy : -207.0571825 Eh change -0.1214067E-04 Eh gradient norm : 0.0008417 Eh/α predicted -0.6154214E-05 ( -49.31%) displ. norm : 0.1550680 α lambda 0.2648671E-05 maximum displ.: 0.0803320 α in ANC's #7, #8, #5, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -209.8579582 -0.209858E+03 0.190E-02 1.26 0.0 T 2 -209.8579582 -0.176098E-08 0.125E-02 1.26 1.0 T 3 -209.8579567 0.153390E-05 0.152E-02 1.26 1.0 T 4 -209.8579585 -0.183516E-05 0.422E-03 1.26 2.2 T 5 -209.8579587 -0.185542E-06 0.989E-04 1.26 9.2 T 6 -209.8579587 -0.129015E-07 0.407E-04 1.26 22.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.080 sec * total energy : -207.0571813 Eh change 0.1130168E-05 Eh gradient norm : 0.0017907 Eh/α predicted 0.1338294E-05 ( 18.42%) displ. norm : 0.0759913 α lambda -0.1113903E-04 maximum displ.: 0.0268311 α in ANC's #10, #8, #6, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -209.8587154 -0.209859E+03 0.883E-03 1.26 0.0 T 2 -209.8587153 0.192139E-08 0.723E-03 1.26 1.3 T 3 -209.8587154 -0.715622E-07 0.572E-03 1.26 1.6 T 4 -209.8587155 -0.846549E-07 0.256E-03 1.26 3.6 T 5 -209.8587155 -0.399002E-07 0.776E-04 1.26 11.7 T 6 -209.8587155 -0.483584E-08 0.284E-04 1.26 32.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0571927 Eh change -0.1133884E-04 Eh gradient norm : 0.0008765 Eh/α predicted -0.5586967E-05 ( -50.73%) displ. norm : 0.0749612 α lambda -0.8920958E-05 maximum displ.: 0.0320391 α in ANC's #12, #10, #6, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -209.8592708 -0.209859E+03 0.101E-02 1.26 0.0 T 2 -209.8592707 0.110299E-06 0.914E-03 1.26 1.0 T 3 -209.8592709 -0.258576E-06 0.576E-03 1.26 1.6 T 4 -209.8592710 -0.432060E-07 0.373E-03 1.26 2.4 T 5 -209.8592710 -0.687438E-07 0.813E-04 1.26 11.2 T 6 -209.8592710 -0.542997E-08 0.310E-04 1.26 29.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.080 sec * total energy : -207.0572018 Eh change -0.9150569E-05 Eh gradient norm : 0.0007660 Eh/α predicted -0.4475802E-05 ( -51.09%) displ. norm : 0.0870905 α lambda -0.6862354E-05 maximum displ.: 0.0418527 α in ANC's #7, #12, #4, ... * RMSD in coord.: 0.2435736 α energy gain -0.3409812E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9910043353979312E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010066 0.010124 0.010142 0.010217 0.010304 0.010356 0.010502 0.010620 0.010660 0.010833 Highest eigenvalues 2.186831 2.191470 2.222551 2.338942 2.346138 2.346536 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -209.8590679 -0.209859E+03 0.112E-02 1.26 0.0 T 2 -209.8590678 0.820553E-07 0.919E-03 1.26 1.0 T 3 -209.8590680 -0.153225E-06 0.676E-03 1.26 1.3 T 4 -209.8590681 -0.958263E-07 0.410E-03 1.26 2.2 T 5 -209.8590681 -0.929561E-07 0.870E-04 1.26 10.5 T 6 -209.8590682 -0.698455E-08 0.290E-04 1.26 31.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.079 sec * total energy : -207.0572087 Eh change -0.6931950E-05 Eh gradient norm : 0.0008134 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0166502 α lambda -0.3172965E-05 maximum displ.: 0.0083542 α in ANC's #7, #4, #12, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -209.8585941 -0.209859E+03 0.300E-03 1.26 0.0 T 2 -209.8585941 -0.295558E-07 0.220E-03 1.26 4.1 T 3 -209.8585941 0.546623E-08 0.227E-03 1.26 4.0 T 4 -209.8585941 -0.183173E-07 0.640E-04 1.26 14.2 T 5 -209.8585942 -0.774739E-08 0.252E-04 1.26 36.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.080 sec * total energy : -207.0572111 Eh change -0.2387306E-05 Eh gradient norm : 0.0004321 Eh/α predicted -0.1592784E-05 ( -33.28%) displ. norm : 0.0231463 α lambda -0.1895166E-05 maximum displ.: 0.0126053 α in ANC's #7, #4, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 94 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0461811 Eh -28.9791 kcal/mol total RMSD : 1.0733983 a0 0.5680 Å total power (kW/mol): -1.2898763 (step) -4.7299 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.635 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.849 sec ( 3.313%) ANC generation ... 0 min, 0.074 sec ( 0.290%) coordinate transformation ... 0 min, 0.017 sec ( 0.065%) single point calculation ... 0 min, 24.354 sec ( 95.005%) optimization log ... 0 min, 0.153 sec ( 0.599%) hessian update ... 0 min, 0.011 sec ( 0.044%) rational function ... 0 min, 0.052 sec ( 0.202%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.82211782283636 4.05473598898364 4.02134607766945 Mo -4.82289882954315 2.52512410739349 3.08283196907479 N -4.22379684825484 1.14249273069915 4.47726164929836 C -3.06474062986242 0.51735379323135 5.08792355008765 C -2.03662901033022 1.57050921953902 5.51454134492309 N -1.75824497788164 2.49465502352757 4.44783225837230 C -1.52851663323935 3.87834656888335 4.79301409459538 C -2.55705838270282 4.75488606258014 4.04478236019263 C -0.96029732228393 2.00908234690706 3.34788248465977 C -1.64041013001066 2.42751856291700 2.03325109208567 N -3.04265523417211 2.06834178687964 2.10018087607483 H -2.25242417193324 4.93854586824259 3.01414963158838 H -2.66765133807492 5.72503009123513 4.53938685184059 H -0.51009268196309 4.19634868531508 4.53626527060260 H -1.66283776009737 4.01519415832295 5.86844465252541 H -1.16261909532389 1.93800704017219 1.17985616598486 H -1.56084259539023 3.50370413876177 1.88534172793027 H -0.91526638024380 0.91889924644625 3.39238559348556 H 0.06760491153540 2.40115663846909 3.37631955687962 H -3.36641036268057 -0.04708190656788 5.97618015098439 H -2.61975579911566 -0.18653351461402 4.36768649356789 H -2.45775358618847 2.13356846789783 6.34928808139047 H -1.13293776191746 1.04759214606062 5.87096132025894 C -9.68541997396315 0.21610911512786 8.67450681657856 C -8.61662162968234 1.27469791665037 8.80204147626790 O -8.86391987218776 2.45617647926260 8.94452355534751 N -7.35505313565813 0.75369394830025 8.75552612503053 C -6.13636182329486 1.41598034482196 8.85412817356948 C -4.96949412702082 0.67109705212523 8.66084859842225 C -3.73336011304050 1.27945917783007 8.72856591918263 C -3.66014592669091 2.64058562673263 8.97052448959977 F -2.44241811288854 3.23185274486973 8.95173172382910 C -4.80151601875944 3.41211187462011 9.15859462698422 C -4.70231667107875 4.88997396028708 9.32504290503868 O -3.94988149294276 5.42588762909770 10.10090050457032 C -5.61732650327189 5.67315918671608 8.38675190991421 C -5.70710267159131 4.99749980397101 7.05281332190369 C -6.86360132472627 4.28864680186617 6.67631882540816 C -6.84273010247944 3.52552919302620 5.53630192727638 N -5.76494023526313 3.46275774312949 4.74621384052940 C -4.68058390971483 4.23012462309448 5.02378932862998 C -4.61690809202053 4.99182324569528 6.20864272517548 C -6.03883618273336 2.77758630503417 9.12272542855558 C -3.51639489192772 -4.32360457411260 8.03874821429356 C -3.41053177575412 -3.86081658403221 6.60653197434092 O -4.36486201886004 -3.75991414801202 5.86155534389971 N -2.13308411739244 -3.53449087993415 6.24925391129453 C -1.64580841639696 -3.15653957367689 4.99511954689501 C -0.41714512410703 -2.49471884223754 4.93668166710479 C 0.12343061849628 -2.13657611962436 3.71870336843844 C -0.56053806480375 -2.43655612263123 2.55385706627469 F 0.02443036222784 -2.09941811805205 1.38191321503350 C -1.78309579871297 -3.10253506314940 2.57292543416454 C -2.52818401405263 -3.54000375463343 1.35646724301941 O -3.07880533439234 -4.61544240505924 1.32332543452790 C -2.62361893249297 -2.54768981588002 0.20757118789984 C -3.34965825584237 -1.33564057614018 0.71155771924314 C -4.74680462904804 -1.39574689020222 0.87453610963894 C -5.40064822688728 -0.33585344683188 1.44719994923893 N -4.75046761072145 0.76099443505289 1.85542720686904 C -3.41447121633104 0.87380472305778 1.64615874683961 C -2.67926605600468 -0.19304439542139 1.08302064053018 C -2.31178569833037 -3.45918961908042 3.81315789315393 C -7.16809620362083 -6.33760970198914 13.00528870201203 C -7.36923970013098 -6.71972258507399 11.55859727071841 O -7.57202727327180 -7.85424403753731 11.18410174188432 N -7.29350678401335 -5.63681046713170 10.71965344994475 C -7.44968798570708 -5.58466942913449 9.33700714873254 C -7.73396211950840 -6.70994939669842 8.55971988375338 C -7.88275649538332 -6.57976093803953 7.19319119469318 C -7.74634964195753 -5.34459565764697 6.58556425625770 F -7.92371413078214 -5.29298620682203 5.24877520253282 C -7.45069616133065 -4.19692520502049 7.32487532983346 C -7.25229604281145 -2.83043758387648 6.78320353688863 O -7.02666149963789 -1.90033139427665 7.53662669287473 C -7.34038614113270 -2.65213264523088 5.28803048184438 C -7.00361277807275 -1.26798954555165 4.82947494209296 C -7.95055214608062 -0.45781523696527 4.18010951827418 C -7.54954723882104 0.74978111154272 3.65863258368503 N -6.29922054912324 1.19466273728541 3.79480825152722 C -5.38467178532937 0.47264786067590 4.49581971845763 C -5.72000216605797 -0.79479517613582 5.00206518406502 C -7.31219153005485 -4.35279919958527 8.70723657044313 H -9.43441817760521 -0.50124028133375 7.89872412280034 H -9.77491769320122 -0.31332529302879 9.62188011556303 H -10.63842536623443 0.68789693341126 8.45262027748359 H -7.27670485874655 -0.23300962892609 8.52434965697447 H -5.04840111244337 -0.38452816427376 8.45125413083123 H -2.82133181106298 0.72031433471555 8.59344915023500 H -5.22221937276424 6.68710977858295 8.30364398871765 H -6.60110806665753 5.72469888886942 8.85795192393849 H -7.75135783292567 4.31461654132131 7.28540724685857 H -7.70429394506527 2.94008333386350 5.24064265532038 H -3.72414520491812 5.53713434489395 6.46834934226631 H -6.93555285998001 3.33858045697428 9.31822166234217 H -3.15891743748898 -3.55244810833712 8.71804279549275 H -4.55316470491220 -4.55415395505008 8.26684348719364 H -2.91448114910561 -5.21880265207800 8.18243469156852 H -1.43621161159084 -3.55758001834348 6.98461532394136 H 0.12237039488259 -2.27293739607893 5.84495582995628 H 1.07805056606831 -1.63870038973927 3.65531660018845 H -1.62695972624916 -2.28868108057437 -0.14575908519268 H -3.18254788955052 -3.02450577298333 -0.59885833913242 H -5.29217087588782 -2.27115247358819 0.56399653290237 H -6.47352355949377 -0.35024318746553 1.59421984254203 H -1.61240137255445 -0.11829913393948 0.95669106844870 H -3.25021208504885 -3.98916023053169 3.83700075738846 H -7.95203371171433 -5.65309867179932 13.32319952147957 H -7.20849626747712 -7.23199130496565 13.62027199580396 H -6.20301790534262 -5.85407868806382 13.14030762480343 H -7.11938413297347 -4.74118788275866 11.16037001384692 H -7.83931971156260 -7.67315363801338 9.02984515313193 H -8.10927977154780 -7.43872796475268 6.58156858937928 H -8.33783386208444 -2.94443494100684 4.95428158838950 H -6.62204929094930 -3.35130536259308 4.85001446114267 H -8.96692748931311 -0.79184596059016 4.05341676288347 H -8.22181143453728 1.38672183849276 3.09756178959849 H -4.97948250529647 -1.41975752280267 5.47131068059168 H -7.08806197591335 -3.46774726662120 9.28622501978187 N -5.57392260554870 3.47562687478286 1.85055291013273 H -6.04484264726973 3.98972408820513 1.11195510109522 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0548 N1-C8=1.4461 N1-C41=1.3314 Mo2-N1=2.0548 Mo2-N3=2.0531 Mo2-N11=2.0841 Mo2-N40=2.1292 Mo2-C41=2.5874 Mo2-N60=2.1503 Mo2-C61=2.6028 Mo2-N80=2.1111 Mo2-C81=2.5544 Mo2-N120=1.7280 N3-Mo2=2.0531 N3-C4=1.4516 N3-C81=1.3404 C4-N3=1.4516 C4-C5=1.5324 C4-H20=1.0948 C4-H21=1.1010 C5-C4=1.5324 C5-N6=1.4385 C5-H22=1.0914 C5-H23=1.1032 N6-C5=1.4385 N6-C7=1.4445 N6-C9=1.4430 C7-N6=1.4445 C7-C8=1.5447 C7-H14=1.0974 C7-H15=1.0924 C8-N1=1.4461 C8-C7=1.5447 C8-H12=1.0903 C8-H13=1.0946 C9-N6=1.4430 C9-C10=1.5381 C9-H18=1.0920 C9-H19=1.1005 C10-C9=1.5381 C10-N11=1.4491 C10-H16=1.0937 C10-H17=1.0892 N11-Mo2=2.0841 N11-C10=1.4491 N11-C61=1.3309 H12-C8=1.0903 H13-C8=1.0946 H14-C7=1.0974 H15-C7=1.0924 H16-C10=1.0937 H17-C10=1.0892 H18-C9=1.0920 H19-C9=1.1005 H20-C4=1.0948 H21-C4=1.1010 H22-C5=1.0914 H23-C5=1.1032 C24-C25=1.5097 C24-H84=1.0860 C24-H85=1.0890 C24-H86=1.0863 C25-C24=1.5097 C25-O26=1.2155 C25-N27=1.3657 O26-C25=1.2155 N27-C25=1.3657 N27-C28=1.3905 N27-H87=1.0164 C28-N27=1.3905 C28-C29=1.3978 C28-C43=1.3913 C29-C28=1.3978 C29-C30=1.3794 C29-H88=1.0791 C30-C29=1.3794 C30-C31=1.3844 C30-H89=1.0783 C31-C30=1.3844 C31-F32=1.3538 C31-C33=1.3904 F32-C31=1.3538 C33-C31=1.3904 C33-C34=1.4905 C33-C43=1.3910 C34-C33=1.4905 C34-O35=1.2064 C34-C36=1.5268 O35-C34=1.2064 C36-C34=1.5268 C36-C37=1.4980 C36-H90=1.0914 C36-H91=1.0920 C37-C36=1.4980 C37-C38=1.4077 C37-C42=1.3788 C38-C37=1.4077 C38-C39=1.3720 C38-H92=1.0769 C39-C38=1.3720 C39-N40=1.3378 C39-H93=1.0828 N40-Mo2=2.1292 N40-C39=1.3378 N40-C41=1.3571 C41-N1=1.3314 C41-Mo2=2.5874 C41-N40=1.3571 C41-C42=1.4100 C42-C37=1.3788 C42-C41=1.4100 C42-H94=1.0779 C43-C28=1.3913 C43-C33=1.3910 C43-H95=1.0757 C44-C45=1.5088 C44-H96=1.0881 C44-H97=1.0863 C44-H98=1.0883 C45-C44=1.5088 C45-O46=1.2149 C45-N47=1.3660 O46-C45=1.2149 N47-C45=1.3660 N47-C48=1.3975 N47-H99=1.0134 C48-N47=1.3975 C48-C49=1.3968 C48-C63=1.3900 C49-C48=1.3968 C49-C50=1.3798 C49-H100=1.0795 C50-C49=1.3798 C50-C51=1.3837 C50-H101=1.0785 C51-C50=1.3837 C51-F52=1.3525 C51-C53=1.3923 F52-C51=1.3525 C53-C51=1.3923 C53-C54=1.4921 C53-C63=1.3946 C54-C53=1.4921 C54-O55=1.2087 C54-C56=1.5211 O55-C54=1.2087 C56-C54=1.5211 C56-C57=1.5001 C56-H102=1.0887 C56-H103=1.0909 C57-C56=1.5001 C57-C58=1.4079 C57-C62=1.3758 C58-C57=1.4079 C58-C59=1.3707 C58-H104=1.0771 C59-C58=1.3707 C59-N60=1.3388 C59-H105=1.0830 N60-Mo2=2.1503 N60-C59=1.3388 N60-C61=1.3570 C61-Mo2=2.6028 C61-N11=1.3309 C61-N60=1.3570 C61-C62=1.4127 C62-C57=1.3758 C62-C61=1.4127 C62-H106=1.0769 C63-C48=1.3900 C63-C53=1.3946 C63-H107=1.0780 C64-C65=1.5098 C64-H108=1.0882 C64-H109=1.0862 C64-H110=1.0878 C65-C64=1.5098 C65-O66=1.2118 C65-N67=1.3720 O66-C65=1.2118 N67-C65=1.3720 N67-C68=1.3924 N67-H111=1.0133 C68-N67=1.3924 C68-C69=1.3969 C68-C83=1.3903 C69-C68=1.3969 C69-C70=1.3808 C69-H112=1.0770 C70-C69=1.3808 C70-C71=1.3833 C70-H113=1.0785 C71-C70=1.3833 C71-F72=1.3495 C71-C73=1.3968 F72-C71=1.3495 C73-C71=1.3968 C73-C74=1.4833 C73-C83=1.3980 C74-C73=1.4833 C74-O75=1.2181 C74-C76=1.5083 O75-C74=1.2181 C76-C74=1.5083 C76-C77=1.4965 C76-H114=1.0917 C76-H115=1.0939 C77-C76=1.4965 C77-C78=1.4053 C77-C82=1.3789 C78-C77=1.4053 C78-C79=1.3751 C78-H116=1.0773 C79-C78=1.3751 C79-N80=1.3341 C79-H117=1.0828 N80-Mo2=2.1111 N80-C79=1.3341 N80-C81=1.3598 C81-Mo2=2.5544 C81-N3=1.3404 C81-N80=1.3598 C81-C82=1.4054 C82-C77=1.3789 C82-C81=1.4054 C82-H118=1.0766 C83-C68=1.3903 C83-C73=1.3980 C83-H119=1.0811 H84-C24=1.0860 H85-C24=1.0890 H86-C24=1.0863 H87-N27=1.0164 H88-C29=1.0791 H89-C30=1.0783 H90-C36=1.0914 H91-C36=1.0920 H92-C38=1.0769 H93-C39=1.0828 H94-C42=1.0779 H95-C43=1.0757 H96-C44=1.0881 H97-C44=1.0863 H98-C44=1.0883 H99-N47=1.0134 H100-C49=1.0795 H101-C50=1.0785 H102-C56=1.0887 H103-C56=1.0909 H104-C58=1.0771 H105-C59=1.0830 H106-C62=1.0769 H107-C63=1.0780 H108-C64=1.0882 H109-C64=1.0862 H110-C64=1.0878 H111-N67=1.0133 H112-C69=1.0770 H113-C70=1.0785 H114-C76=1.0917 H115-C76=1.0939 H116-C78=1.0773 H117-C79=1.0828 H118-C82=1.0766 H119-C83=1.0811 N120-Mo2=1.7280 N120-H121=1.0157 H121-N120=1.0157 C H Rav=1.0865 sigma=0.0074 Rmin=1.0757 Rmax=1.1032 45 C C Rav=1.4306 sigma=0.0583 Rmin=1.3707 Rmax=1.5447 45 N H Rav=1.0147 sigma=0.0014 Rmin=1.0133 Rmax=1.0164 4 N C Rav=1.3831 sigma=0.0437 Rmin=1.3309 Rmax=1.4516 21 O C Rav=1.2125 sigma=0.0040 Rmin=1.2064 Rmax=1.2181 6 F C Rav=1.3519 sigma=0.0018 Rmin=1.3495 Rmax=1.3538 3 Mo C Rav=2.5815 sigma=0.0202 Rmin=2.5544 Rmax=2.6028 3 Mo N Rav=2.0444 sigma=0.1335 Rmin=1.7280 Rmax=2.1503 7 selected bond angles (degree) -------------------- C8-N1-Mo2=142.55 C41-N1-Mo2= 97.35 C41-N1-C8=119.22 N3-Mo2-N1= 92.81 N11-Mo2-N1= 87.85 N11-Mo2-N3= 85.61 N40-Mo2-N1= 62.02 N40-Mo2-N3= 83.98 N40-Mo2-N11=147.44 C41-Mo2-N1= 30.69 C41-Mo2-N3= 85.31 C41-Mo2-N11=116.82 C41-Mo2-N40= 31.58 N60-Mo2-N1=148.76 N60-Mo2-N3= 79.94 N60-Mo2-N11= 61.46 N60-Mo2-N40=145.30 N60-Mo2-C41=165.23 C61-Mo2-N1=117.44 C61-Mo2-N3= 77.86 C61-Mo2-N11= 30.51 C61-Mo2-N40=161.81 C61-Mo2-C41=143.36 C61-Mo2-N60= 31.37 N80-Mo2-N1=130.97 N80-Mo2-N3= 63.29 N80-Mo2-N11=128.19 N80-Mo2-N40= 72.82 N80-Mo2-C41=101.58 N80-Mo2-N60= 72.48 N80-Mo2-C61= 99.48 C81-Mo2-N1=116.91 C81-Mo2-N3= 31.50 C81-Mo2-N11=105.82 C81-Mo2-N40= 79.89 C81-Mo2-C41= 97.27 C81-Mo2-N60= 70.36 C81-Mo2-C61= 85.10 C81-Mo2-N80= 32.14 N120-Mo2-N1= 97.35 N120-Mo2-N3=169.00 N120-Mo2-N11= 98.95 N120-Mo2-N40= 97.04 N120-Mo2-C41=101.33 N120-Mo2-N60= 93.37 N120-Mo2-C61=100.98 N120-Mo2-N80=106.45 N120-Mo2-C81=137.81 C4-N3-Mo2=143.97 C81-N3-Mo2= 95.35 C81-N3-C4=118.07 C5-C4-N3=110.91 H20-C4-N3=110.08 H20-C4-C5=108.26 H21-C4-N3=108.83 H21-C4-C5=110.51 H21-C4-H20=108.21 N6-C5-C4=111.40 H22-C5-C4=107.98 H22-C5-N6=108.08 H23-C5-C4=108.29 H23-C5-N6=112.68 H23-C5-H22=108.27 C7-N6-C5=117.97 C9-N6-C5=117.13 C9-N6-C7=114.62 C8-C7-N6=108.78 H14-C7-N6=111.67 H14-C7-C8=109.89 H15-C7-N6=109.62 H15-C7-C8=108.90 H15-C7-H14=107.95 C7-C8-N1=108.40 H12-C8-N1=108.10 H12-C8-C7=111.56 H13-C8-N1=110.37 H13-C8-C7=110.57 H13-C8-H12=107.82 C10-C9-N6=108.39 H18-C9-N6=109.13 H18-C9-C10=108.94 H19-C9-N6=112.14 H19-C9-C10=109.76 H19-C9-H18=108.43 N11-C10-C9=108.72 H16-C10-C9=110.61 H16-C10-N11=110.36 H17-C10-C9=110.64 H17-C10-N11=108.78 H17-C10-H16=107.72 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 91.97 N3-Mo2-N1-C41=284.07 N11-Mo2-N1-C8= 6.48 N11-Mo2-N1-C41=198.58 N40-Mo2-N1-C8=173.63 N40-Mo2-N1-C41= 5.73 C41-Mo2-N1-C8=167.90 N60-Mo2-N1-C8= 16.82 N60-Mo2-N1-C41=208.92 C61-Mo2-N1-C8= 14.20 C61-Mo2-N1-C41=206.29 N80-Mo2-N1-C8=148.37 N80-Mo2-N1-C41=340.47 C81-Mo2-N1-C8=113.15 C81-Mo2-N1-C41=305.24 N120-Mo2-N1-C8=267.73 N120-Mo2-N1-C41= 99.83 C4-N3-Mo2-N1=300.72 C4-N3-Mo2-N11= 28.34 C4-N3-Mo2-N40=239.24 C4-N3-Mo2-C41=270.94 C4-N3-Mo2-N60= 90.12 C4-N3-Mo2-C61= 58.20 C4-N3-Mo2-N80=165.46 C4-N3-Mo2-C81=158.78 C4-N3-Mo2-N120=143.32 C81-N3-Mo2-N1=141.94 C81-N3-Mo2-N11=229.56 C81-N3-Mo2-N40= 80.46 C81-N3-Mo2-C41=112.15 C81-N3-Mo2-N60=291.33 C81-N3-Mo2-C61=259.41 C81-N3-Mo2-N80= 6.68 C81-N3-Mo2-N120=344.53 C5-C4-N3-Mo2= 48.15 C5-C4-N3-C81=204.05 H20-C4-N3-Mo2=167.93 H20-C4-N3-C81=323.83 H21-C4-N3-Mo2=286.37 H21-C4-N3-C81= 82.27 N6-C5-C4-N3=310.45 N6-C5-C4-H20=189.59 N6-C5-C4-H21= 71.24 H22-C5-C4-N3= 68.98 H22-C5-C4-H20=308.12 H22-C5-C4-H21=189.77 H23-C5-C4-N3=186.01 H23-C5-C4-H20= 65.14 H23-C5-C4-H21=306.80 C7-N6-C5-C4=143.43 C7-N6-C5-H22= 24.97 C7-N6-C5-H23=265.37 C9-N6-C5-C4=286.76 C9-N6-C5-H22=168.29 C9-N6-C5-H23= 48.70 C8-C7-N6-C5=237.94 C8-C7-N6-C9= 93.72 H14-C7-N6-C5=116.49 H14-C7-N6-C9=332.27 H15-C7-N6-C5=356.91 H15-C7-N6-C9=212.69 C7-C8-N1-Mo2=282.76 C7-C8-N1-C41= 88.99 H12-C8-N1-Mo2= 43.83 H12-C8-N1-C41=210.06 H13-C8-N1-Mo2=161.53 H13-C8-N1-C41=327.76 N1-C8-C7-N6= 37.95 N1-C8-C7-H14=160.48 N1-C8-C7-H15=278.53 H12-C8-C7-N6=279.04 H12-C8-C7-H14= 41.57 H12-C8-C7-H15=159.62 H13-C8-C7-N6=159.06 H13-C8-C7-H14=281.59 H13-C8-C7-H15= 39.64 C10-C9-N6-C5=133.29 C10-C9-N6-C7=277.82 H18-C9-N6-C5= 14.78 H18-C9-N6-C7=159.31 H19-C9-N6-C5=254.62 H19-C9-N6-C7= 39.15 N11-C10-C9-N6=310.87 N11-C10-C9-H18= 69.51 N11-C10-C9-H19=188.09 H16-C10-C9-N6=189.55 H16-C10-C9-H18=308.19 H16-C10-C9-H19= 66.77 H17-C10-C9-N6= 70.27 H17-C10-C9-H18=188.90 H17-C10-C9-H19=307.49 CMA Distance (Angstroems) --------------------------- R(CMA): 5.3731 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 343 : : # atomic orbitals 342 : : # shells 194 : : # electrons 370 : : 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 -209.8585942 -0.209859E+03 0.963E-05 1.26 0.0 T 2 -209.8585942 0.185622E-09 0.183E-04 1.26 49.7 T 3 -209.8585942 -0.315254E-09 0.286E-05 1.26 318.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8514370 -23.1688 ... ... ... ... 179 2.0000 -0.4182762 -11.3819 180 2.0000 -0.4168306 -11.3425 181 2.0000 -0.4119520 -11.2098 182 2.0000 -0.3988105 -10.8522 183 2.0000 -0.3958610 -10.7719 184 2.0000 -0.3928813 -10.6908 185 2.0000 -0.3645689 -9.9204 (HOMO) 186 -0.3181672 -8.6578 (LUMO) 187 -0.3160871 -8.6012 188 -0.3100856 -8.4379 189 -0.3009294 -8.1887 190 -0.2906556 -7.9091 ... ... ... 342 1.0828572 29.4660 ------------------------------------------------------------- HL-Gap 0.0464016 Eh 1.2627 eV Fermi-level -0.3414186 Eh -9.2905 eV SCC (total) 0 d, 0 h, 0 min, 0.175 sec SCC setup ... 0 min, 0.005 sec ( 2.850%) Dispersion ... 0 min, 0.009 sec ( 4.932%) classical contributions ... 0 min, 0.000 sec ( 0.179%) integral evaluation ... 0 min, 0.017 sec ( 9.501%) iterations ... 0 min, 0.063 sec ( 35.922%) molecular gradient ... 0 min, 0.080 sec ( 45.423%) printout ... 0 min, 0.002 sec ( 1.163%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -207.057211134599 Eh :: :: total w/o Gsasa/hb -207.004951885107 Eh :: :: gradient norm 0.000431674780 Eh/a0 :: :: HOMO-LUMO gap 1.262652852090 eV :: ::.................................................:: :: SCC energy -209.858594153296 Eh :: :: -> isotropic ES 0.368699812672 Eh :: :: -> anisotropic ES -0.008327907786 Eh :: :: -> anisotropic XC 0.074444059895 Eh :: :: -> dispersion -0.187775236570 Eh :: :: -> Gsolv -0.114377002428 Eh :: :: -> Gelec -0.062117752935 Eh :: :: -> Gsasa -0.056783129364 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.786644687375 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999994 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00043 estimated CPU time 117.61 min estimated wall time 9.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -43.40 -5.70 -4.68 8.10 12.73 17.57 eigval : 22.58 23.25 25.67 29.29 38.45 41.46 eigval : 42.69 44.03 46.66 48.67 60.22 62.08 eigval : 64.50 65.14 66.14 71.68 73.28 78.77 eigval : 82.08 89.35 94.14 94.89 98.35 107.50 eigval : 108.20 108.56 116.98 119.66 123.27 128.11 eigval : 137.87 142.79 147.23 151.33 154.94 163.13 eigval : 165.69 174.50 176.02 180.17 182.00 193.65 eigval : 195.18 201.31 205.40 209.96 219.07 231.65 eigval : 242.46 246.38 254.15 267.87 270.09 290.51 eigval : 295.33 302.47 306.10 306.94 308.03 313.62 eigval : 317.63 324.75 329.04 333.53 349.79 357.52 eigval : 360.52 361.13 363.30 365.36 368.00 371.04 eigval : 375.20 379.26 380.75 388.12 390.68 411.24 eigval : 415.81 417.92 429.15 434.41 447.34 455.63 eigval : 470.44 473.91 482.12 484.53 487.27 491.49 eigval : 492.57 497.34 509.56 514.98 520.17 533.55 eigval : 536.50 544.44 545.36 549.24 559.05 560.10 eigval : 565.93 570.51 577.26 582.08 585.78 590.32 eigval : 594.36 595.68 596.61 599.15 605.12 612.48 eigval : 620.63 624.66 637.80 638.81 650.35 652.76 eigval : 665.75 667.93 679.14 681.33 686.70 691.03 eigval : 694.29 705.37 707.58 710.32 716.92 731.82 eigval : 769.44 770.91 774.31 776.75 780.17 780.98 eigval : 786.20 796.42 811.31 812.75 827.29 830.15 eigval : 831.23 834.98 847.33 848.10 850.67 868.08 eigval : 879.01 881.11 881.24 881.65 894.82 897.61 eigval : 900.58 901.14 902.78 904.47 907.53 911.19 eigval : 911.88 916.15 923.60 934.27 942.57 957.69 eigval : 965.81 972.26 972.67 974.20 975.32 982.60 eigval : 986.86 992.77 994.16 995.70 996.43 999.01 eigval : 999.60 1000.02 1004.30 1007.16 1014.88 1028.00 eigval : 1030.73 1043.36 1046.77 1052.06 1063.26 1078.68 eigval : 1084.79 1091.55 1093.97 1096.42 1110.25 1121.54 eigval : 1127.51 1133.14 1133.65 1148.84 1152.61 1158.67 eigval : 1161.46 1166.69 1168.29 1171.81 1177.19 1179.75 eigval : 1186.05 1187.95 1188.29 1189.17 1190.01 1195.80 eigval : 1197.10 1201.23 1203.97 1210.97 1217.05 1227.05 eigval : 1228.63 1230.19 1230.73 1233.60 1234.79 1238.01 eigval : 1250.08 1251.83 1262.85 1263.50 1268.56 1274.84 eigval : 1285.37 1287.31 1293.14 1305.85 1310.53 1314.44 eigval : 1319.34 1321.92 1325.52 1327.67 1330.24 1331.96 eigval : 1333.07 1333.14 1338.45 1348.12 1365.51 1366.04 eigval : 1368.46 1368.65 1369.39 1378.18 1391.45 1409.38 eigval : 1418.73 1422.89 1424.45 1428.79 1431.85 1432.30 eigval : 1435.08 1443.35 1444.19 1444.69 1444.94 1446.76 eigval : 1450.65 1455.59 1456.56 1456.94 1459.29 1463.62 eigval : 1467.66 1469.28 1469.97 1470.30 1472.22 1483.39 eigval : 1488.09 1492.76 1528.93 1533.49 1536.26 1562.73 eigval : 1567.83 1567.90 1579.27 1581.38 1583.83 1586.54 eigval : 1590.14 1596.67 1676.85 1708.59 1712.03 1717.70 eigval : 1721.94 1733.18 2819.79 2853.25 2855.16 2893.60 eigval : 2933.11 2934.23 2945.22 2964.74 2967.03 2975.41 eigval : 2978.57 2983.24 2985.60 2992.02 2995.53 3003.62 eigval : 3004.24 3018.55 3021.90 3022.73 3025.02 3027.02 eigval : 3030.07 3047.05 3048.92 3052.10 3053.49 3063.28 eigval : 3063.46 3068.66 3080.56 3092.40 3100.13 3111.16 eigval : 3112.94 3113.20 3113.37 3116.49 3119.83 3121.60 eigval : 3122.52 3122.94 3130.94 3132.47 3142.86 3344.81 eigval : 3375.83 3391.63 3392.58 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8514371 -23.1688 ... ... ... ... 173 2.0000 -0.4323901 -11.7659 174 2.0000 -0.4287073 -11.6657 175 2.0000 -0.4244193 -11.5490 176 2.0000 -0.4226807 -11.5017 177 2.0000 -0.4217966 -11.4777 178 2.0000 -0.4209345 -11.4542 179 2.0000 -0.4182763 -11.3819 180 2.0000 -0.4168307 -11.3425 181 2.0000 -0.4119520 -11.2098 182 2.0000 -0.3988106 -10.8522 183 2.0000 -0.3958611 -10.7719 184 2.0000 -0.3928814 -10.6908 185 2.0000 -0.3645689 -9.9204 (HOMO) 186 -0.3181673 -8.6578 (LUMO) 187 -0.3160871 -8.6012 188 -0.3100857 -8.4379 189 -0.3009294 -8.1887 190 -0.2906556 -7.9091 191 -0.2875928 -7.8258 192 -0.2796728 -7.6103 193 -0.2778666 -7.5611 194 -0.2719735 -7.4008 195 -0.2695725 -7.3354 196 -0.2630831 -7.1589 ... ... ... 342 1.0828572 29.4660 ------------------------------------------------------------- HL-Gap 0.0464016 Eh 1.2627 eV Fermi-level -0.3414186 Eh -9.2905 eV # Z covCN q C6AA α(0) 1 7 N 2.737 -0.213 25.639 7.520 2 42 Mo 7.609 0.709 351.192 38.544 3 7 N 2.717 -0.350 28.996 7.997 4 6 C 3.752 0.037 20.006 6.378 5 6 C 3.745 0.002 20.613 6.476 6 7 N 2.735 -0.143 24.088 7.289 7 6 C 3.750 -0.007 20.763 6.499 8 6 C 3.754 0.002 20.610 6.473 9 6 C 3.751 -0.005 20.726 6.492 10 6 C 3.756 0.003 20.584 6.469 11 7 N 2.727 -0.221 25.821 7.547 12 1 H 0.924 0.078 1.996 2.209 13 1 H 0.924 0.067 2.124 2.279 14 1 H 0.924 0.052 2.296 2.370 15 1 H 0.924 0.052 2.291 2.367 16 1 H 0.924 0.068 2.105 2.269 17 1 H 0.925 0.078 2.004 2.214 18 1 H 0.924 0.051 2.306 2.375 19 1 H 0.923 0.047 2.355 2.400 20 1 H 0.924 0.046 2.373 2.409 21 1 H 0.923 0.035 2.519 2.482 22 1 H 0.924 0.054 2.275 2.359 23 1 H 0.923 0.035 2.520 2.482 24 6 C 3.758 -0.154 23.538 6.917 25 6 C 2.747 0.281 22.246 7.723 26 8 O 0.858 -0.447 22.633 6.378 27 7 N 2.698 -0.161 24.492 7.350 28 6 C 2.902 0.076 26.296 8.408 29 6 C 2.929 -0.052 29.285 8.875 30 6 C 2.915 -0.047 29.170 8.857 31 6 C 2.788 0.166 24.412 8.093 32 9 F 0.786 -0.237 11.625 4.027 33 6 C 2.967 -0.028 28.701 8.788 34 6 C 2.820 0.255 22.720 7.810 35 8 O 0.857 -0.366 21.023 6.147 36 6 C 3.811 -0.097 22.350 6.729 37 6 C 2.976 0.047 26.945 8.515 38 6 C 2.915 -0.058 29.439 8.897 39 6 C 2.875 0.062 26.616 8.457 40 7 N 2.738 -0.158 24.408 7.338 41 6 C 3.431 0.148 20.733 6.941 42 6 C 2.914 -0.062 29.542 8.913 43 6 C 2.928 -0.051 29.272 8.873 44 6 C 3.758 -0.158 23.604 6.927 45 6 C 2.746 0.280 22.255 7.724 46 8 O 0.858 -0.446 22.630 6.378 47 7 N 2.697 -0.147 24.175 7.302 48 6 C 2.901 0.074 26.344 8.416 49 6 C 2.928 -0.048 29.188 8.860 50 6 C 2.915 -0.043 29.071 8.842 51 6 C 2.785 0.166 24.404 8.092 52 9 F 0.787 -0.231 11.561 4.016 53 6 C 2.965 -0.027 28.680 8.784 54 6 C 2.826 0.252 22.772 7.819 55 8 O 0.857 -0.370 21.097 6.158 56 6 C 3.810 -0.094 22.285 6.720 57 6 C 2.981 0.048 26.910 8.509 58 6 C 2.916 -0.057 29.427 8.896 59 6 C 2.873 0.064 26.563 8.449 60 7 N 2.727 -0.179 24.866 7.406 61 6 C 3.409 0.147 21.178 7.081 62 6 C 2.912 -0.063 29.573 8.917 63 6 C 2.931 -0.035 28.864 8.811 64 6 C 3.758 -0.156 23.564 6.921 65 6 C 2.746 0.283 22.204 7.716 66 8 O 0.857 -0.434 22.380 6.343 67 7 N 2.697 -0.148 24.211 7.308 68 6 C 2.899 0.076 26.298 8.408 69 6 C 2.923 -0.035 28.863 8.810 70 6 C 2.917 -0.041 29.025 8.835 71 6 C 2.783 0.169 24.356 8.084 72 9 F 0.787 -0.225 11.499 4.006 73 6 C 2.963 -0.027 28.670 8.783 74 6 C 2.822 0.253 22.751 7.815 75 8 O 0.858 -0.408 21.839 6.266 76 6 C 3.812 -0.097 22.338 6.727 77 6 C 2.975 0.053 26.816 8.494 78 6 C 2.915 -0.058 29.451 8.899 79 6 C 2.874 0.061 26.638 8.461 80 7 N 2.724 -0.174 24.753 7.389 81 6 C 3.475 0.135 20.202 6.731 82 6 C 2.916 -0.055 29.372 8.887 83 6 C 2.939 -0.050 29.244 8.869 84 1 H 0.925 0.070 2.081 2.256 85 1 H 0.925 0.079 1.990 2.206 86 1 H 0.925 0.079 1.994 2.208 87 1 H 0.860 0.222 1.000 1.567 88 1 H 0.926 0.073 2.053 2.240 89 1 H 0.926 0.079 1.987 2.204 90 1 H 0.924 0.093 1.851 2.128 91 1 H 0.924 0.101 1.776 2.084 92 1 H 0.926 0.083 1.952 2.185 93 1 H 0.925 0.075 2.034 2.230 94 1 H 0.926 0.071 2.073 2.251 95 1 H 0.926 0.093 1.855 2.130 96 1 H 0.925 0.081 1.968 2.194 97 1 H 0.925 0.076 2.024 2.225 98 1 H 0.925 0.078 1.996 2.209 99 1 H 0.860 0.192 1.145 1.676 100 1 H 0.926 0.075 2.036 2.232 101 1 H 0.926 0.086 1.917 2.165 102 1 H 0.925 0.100 1.788 2.091 103 1 H 0.924 0.084 1.936 2.176 104 1 H 0.926 0.071 2.079 2.255 105 1 H 0.925 0.072 2.065 2.247 106 1 H 0.926 0.078 2.001 2.212 107 1 H 0.926 0.085 1.925 2.169 108 1 H 0.925 0.079 1.994 2.208 109 1 H 0.925 0.078 2.000 2.212 110 1 H 0.925 0.079 1.991 2.206 111 1 H 0.860 0.193 1.145 1.676 112 1 H 0.926 0.093 1.849 2.126 113 1 H 0.926 0.079 1.990 2.206 114 1 H 0.924 0.100 1.787 2.090 115 1 H 0.924 0.123 1.589 1.971 116 1 H 0.926 0.075 2.033 2.230 117 1 H 0.925 0.085 1.926 2.170 118 1 H 0.926 0.073 2.050 2.239 119 1 H 0.926 0.078 2.002 2.213 120 7 N 1.717 -0.379 30.650 8.188 121 1 H 0.860 0.204 1.086 1.633 Mol. C6AA /au·bohr⁶ : 190224.109254 Mol. C8AA /au·bohr⁸ : 5015912.189946 Mol. α(0) /au : 684.703705 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 3.441 -- 41 C 1.311 8 C 0.988 2 Mo 0.758 2 42 Mo 7.121 -- 120 N 2.230 1 N 0.758 11 N 0.740 40 N 0.666 80 N 0.650 60 N 0.634 3 N 0.581 3 7 N 3.286 -- 81 C 1.300 4 C 0.992 2 Mo 0.581 4 6 C 3.978 -- 3 N 0.992 5 C 0.988 20 H 0.961 21 H 0.949 5 6 C 3.983 -- 6 N 1.010 4 C 0.988 22 H 0.964 23 H 0.962 6 7 N 3.224 -- 5 C 1.010 7 C 1.009 9 C 1.008 7 6 C 3.979 -- 6 N 1.009 8 C 0.969 15 H 0.969 14 H 0.963 8 6 C 3.967 -- 1 N 0.988 7 C 0.969 13 H 0.958 12 H 0.947 9 6 C 3.980 -- 6 N 1.008 10 C 0.975 18 H 0.967 19 H 0.960 10 6 C 3.967 -- 11 N 0.987 9 C 0.975 16 H 0.956 17 H 0.949 11 7 N 3.432 -- 61 C 1.321 10 C 0.987 2 Mo 0.740 60 N 0.101 12 1 H 0.991 -- 8 C 0.947 13 1 H 0.995 -- 8 C 0.958 14 1 H 0.996 -- 7 C 0.963 15 1 H 0.997 -- 7 C 0.969 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.992 -- 10 C 0.949 18 1 H 0.997 -- 9 C 0.967 19 1 H 0.996 -- 9 C 0.960 20 1 H 0.996 -- 4 C 0.961 21 1 H 0.993 -- 4 C 0.949 22 1 H 0.997 -- 5 C 0.964 23 1 H 0.998 -- 5 C 0.962 24 6 C 3.990 -- 25 C 0.991 86 H 0.980 84 H 0.971 85 H 0.958 25 6 C 3.942 -- 26 O 1.690 27 N 1.200 24 C 0.991 26 8 O 2.003 -- 25 C 1.690 27 N 0.156 27 7 N 3.507 -- 25 C 1.200 28 C 1.104 87 H 0.898 26 O 0.156 28 6 C 3.970 -- 43 C 1.376 29 C 1.344 27 N 1.104 29 6 C 3.986 -- 30 C 1.464 28 C 1.344 88 H 0.962 30 6 C 3.986 -- 29 C 1.464 31 C 1.384 89 H 0.962 43 C 0.100 31 6 C 3.878 -- 30 C 1.384 33 C 1.354 32 F 0.949 32 9 F 1.074 -- 31 C 0.949 33 6 C 3.987 -- 43 C 1.392 31 C 1.354 34 C 1.000 34 6 C 3.913 -- 35 O 1.850 33 C 1.000 36 C 0.958 35 8 O 2.079 -- 34 C 1.850 36 6 C 3.990 -- 37 C 1.015 34 C 0.958 90 H 0.953 91 H 0.932 37 6 C 3.974 -- 42 C 1.491 38 C 1.306 36 C 1.015 38 6 C 3.978 -- 39 C 1.497 37 C 1.306 92 H 0.960 39 6 C 3.964 -- 38 C 1.497 40 N 1.319 93 H 0.941 40 7 N 3.526 -- 39 C 1.319 41 C 1.192 2 Mo 0.666 41 6 C 3.965 -- 1 N 1.311 42 C 1.245 40 N 1.192 42 6 C 3.980 -- 37 C 1.491 41 C 1.245 94 H 0.959 43 6 C 3.982 -- 33 C 1.392 28 C 1.376 95 H 0.952 30 C 0.100 44 6 C 3.989 -- 45 C 0.992 97 H 0.980 96 H 0.963 98 H 0.963 45 6 C 3.941 -- 46 O 1.689 47 N 1.198 44 C 0.992 46 8 O 2.001 -- 45 C 1.689 47 N 0.160 47 7 N 3.499 -- 45 C 1.198 48 C 1.083 99 H 0.930 46 O 0.160 48 6 C 3.969 -- 63 C 1.385 49 C 1.354 47 N 1.083 49 6 C 3.987 -- 50 C 1.458 48 C 1.354 100 H 0.963 50 6 C 3.986 -- 49 C 1.458 51 C 1.392 101 H 0.962 63 C 0.101 51 6 C 3.881 -- 50 C 1.392 53 C 1.352 52 F 0.951 52 9 F 1.083 -- 51 C 0.951 53 6 C 3.987 -- 63 C 1.389 51 C 1.352 54 C 1.005 54 6 C 3.914 -- 55 O 1.838 53 C 1.005 56 C 0.962 55 8 O 2.072 -- 54 C 1.838 56 6 C 3.988 -- 57 C 0.999 54 C 0.962 103 H 0.961 102 H 0.942 57 6 C 3.977 -- 62 C 1.499 58 C 1.301 56 C 0.999 58 6 C 3.979 -- 59 C 1.503 57 C 1.301 104 H 0.965 59 6 C 3.966 -- 58 C 1.503 60 N 1.318 105 H 0.941 62 C 0.101 60 7 N 3.501 -- 59 C 1.318 61 C 1.195 2 Mo 0.634 11 N 0.101 61 6 C 3.964 -- 11 N 1.321 62 C 1.235 60 N 1.195 62 6 C 3.979 -- 57 C 1.499 61 C 1.235 106 H 0.956 59 C 0.101 63 6 C 3.985 -- 53 C 1.389 48 C 1.385 107 H 0.959 50 C 0.101 64 6 C 3.989 -- 65 C 0.991 109 H 0.982 110 H 0.964 108 H 0.963 65 6 C 3.940 -- 66 O 1.712 67 N 1.179 64 C 0.991 66 8 O 2.021 -- 65 C 1.712 67 N 0.155 67 7 N 3.500 -- 65 C 1.179 68 C 1.099 111 H 0.931 66 O 0.155 68 6 C 3.969 -- 83 C 1.384 69 C 1.345 67 N 1.099 69 6 C 3.984 -- 70 C 1.453 68 C 1.345 112 H 0.957 70 6 C 3.988 -- 69 C 1.453 71 C 1.401 113 H 0.963 71 6 C 3.882 -- 70 C 1.401 73 C 1.332 72 F 0.958 72 9 F 1.093 -- 71 C 0.958 73 6 C 3.984 -- 83 C 1.377 71 C 1.332 74 C 1.040 74 6 C 3.920 -- 75 O 1.758 73 C 1.040 76 C 0.995 75 8 O 2.042 -- 74 C 1.758 76 6 C 3.990 -- 77 C 1.022 74 C 0.995 114 H 0.936 115 H 0.914 77 6 C 3.980 -- 82 C 1.479 78 C 1.320 76 C 1.022 78 6 C 3.977 -- 79 C 1.484 77 C 1.320 116 H 0.964 79 6 C 3.963 -- 78 C 1.484 80 N 1.327 117 H 0.943 82 C 0.100 80 7 N 3.512 -- 79 C 1.327 81 C 1.192 2 Mo 0.650 81 6 C 3.966 -- 3 N 1.300 82 C 1.258 80 N 1.192 82 6 C 3.974 -- 77 C 1.479 81 C 1.258 118 H 0.955 79 C 0.100 83 6 C 3.985 -- 68 C 1.384 73 C 1.377 119 H 0.958 84 1 H 0.995 -- 24 C 0.971 85 1 H 0.993 -- 24 C 0.958 86 1 H 0.993 -- 24 C 0.980 87 1 H 0.950 -- 27 N 0.898 88 1 H 0.994 -- 29 C 0.962 89 1 H 0.993 -- 30 C 0.962 90 1 H 0.990 -- 36 C 0.953 91 1 H 0.989 -- 36 C 0.932 92 1 H 0.991 -- 38 C 0.960 93 1 H 0.992 -- 39 C 0.941 94 1 H 0.994 -- 42 C 0.959 95 1 H 0.991 -- 43 C 0.952 96 1 H 0.993 -- 44 C 0.963 97 1 H 0.994 -- 44 C 0.980 98 1 H 0.993 -- 44 C 0.963 99 1 H 0.962 -- 47 N 0.930 100 1 H 0.994 -- 49 C 0.963 101 1 H 0.991 -- 50 C 0.962 102 1 H 0.990 -- 56 C 0.942 103 1 H 0.991 -- 56 C 0.961 104 1 H 0.993 -- 58 C 0.965 105 1 H 0.992 -- 59 C 0.941 106 1 H 0.993 -- 62 C 0.956 107 1 H 0.993 -- 63 C 0.959 108 1 H 0.993 -- 64 C 0.963 109 1 H 0.994 -- 64 C 0.982 110 1 H 0.993 -- 64 C 0.964 111 1 H 0.962 -- 67 N 0.931 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.963 114 1 H 0.989 -- 76 C 0.936 115 1 H 0.984 -- 76 C 0.914 116 1 H 0.992 -- 78 C 0.964 117 1 H 0.991 -- 79 C 0.943 118 1 H 0.994 -- 82 C 0.955 119 1 H 0.994 -- 83 C 0.958 120 7 N 3.427 -- 2 Mo 2.230 121 H 0.916 121 1 H 0.958 -- 120 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.296 0.752 9.403 full: -7.919 -0.119 10.039 32.501 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 46.757 -15.108 -112.520 -129.086 -58.683 65.762 q+dip: 42.654 -5.606 -123.399 -130.459 -68.631 80.745 full: 42.332 -9.077 -126.174 -132.022 -70.378 83.842 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1064.9617905 center of mass at/Å : -4.8082599 -0.1614390 5.5354066 moments of inertia/u·Å² : 0.1383520E+05 0.1867515E+05 0.2530715E+05 rotational constants/cm⁻¹ : 0.1218459E-02 0.9026774E-03 0.6661212E-03 * 114 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0547712 2 42 Mo 3 7 N 2.0530532 3 7 N 4 6 C 1.4515917 4 6 C 5 6 C 1.5323684 5 6 C 6 7 N 1.4385450 6 7 N 7 6 C 1.4444820 1 7 N 8 6 C 1.4460758 6 7 N 9 6 C 1.4430493 9 6 C 10 6 C 1.5381477 2 42 Mo 11 7 N 2.0841116 10 6 C 11 7 N 1.4490615 8 6 C 12 1 H 1.0902921 8 6 C 13 1 H 1.0945520 7 6 C 14 1 H 1.0973754 7 6 C 15 1 H 1.0923921 10 6 C 16 1 H 1.0937042 10 6 C 17 1 H 1.0892125 9 6 C 18 1 H 1.0920200 9 6 C 19 1 H 1.1005063 4 6 C 20 1 H 1.0948024 4 6 C 21 1 H 1.1010043 5 6 C 22 1 H 1.0914137 5 6 C 23 1 H 1.1032387 25 6 C 26 8 O 1.2154626 25 6 C 27 7 N 1.3657102 27 7 N 28 6 C 1.3905231 28 6 C 29 6 C 1.3977799 29 6 C 30 6 C 1.3793904 30 6 C 31 6 C 1.3844023 31 6 C 33 6 C 1.3904493 34 6 C 35 8 O 1.2063654 37 6 C 38 6 C 1.4077323 38 6 C 39 6 C 1.3720142 2 42 Mo 40 7 N 2.1291874 39 6 C 40 7 N 1.3378381 1 7 N 41 6 C 1.3313970 40 7 N 41 6 C 1.3571032 37 6 C 42 6 C 1.3788331 41 6 C 42 6 C 1.4100061 28 6 C 43 6 C 1.3912681 33 6 C 43 6 C 1.3909963 45 6 C 46 8 O 1.2148736 45 6 C 47 7 N 1.3660194 47 7 N 48 6 C 1.3975472 48 6 C 49 6 C 1.3967947 49 6 C 50 6 C 1.3798405 50 6 C 51 6 C 1.3837154 51 6 C 53 6 C 1.3923144 54 6 C 55 8 O 1.2086566 57 6 C 58 6 C 1.4079038 58 6 C 59 6 C 1.3707041 2 42 Mo 60 7 N 2.1503309 (max) 59 6 C 60 7 N 1.3388278 11 7 N 61 6 C 1.3309028 60 7 N 61 6 C 1.3569842 57 6 C 62 6 C 1.3758404 61 6 C 62 6 C 1.4127344 48 6 C 63 6 C 1.3900203 53 6 C 63 6 C 1.3945940 65 6 C 66 8 O 1.2118205 65 6 C 67 7 N 1.3719553 67 7 N 68 6 C 1.3924160 68 6 C 69 6 C 1.3968689 69 6 C 70 6 C 1.3807570 70 6 C 71 6 C 1.3832754 71 6 C 73 6 C 1.3968320 74 6 C 75 8 O 1.2180539 77 6 C 78 6 C 1.4052588 78 6 C 79 6 C 1.3751481 2 42 Mo 80 7 N 2.1110576 79 6 C 80 7 N 1.3340842 3 7 N 81 6 C 1.3403983 80 7 N 81 6 C 1.3598244 77 6 C 82 6 C 1.3788970 81 6 C 82 6 C 1.4053979 68 6 C 83 6 C 1.3903312 73 6 C 83 6 C 1.3979997 24 6 C 84 1 H 1.0860161 24 6 C 85 1 H 1.0889569 24 6 C 86 1 H 1.0862950 27 7 N 87 1 H 1.0164473 29 6 C 88 1 H 1.0791205 30 6 C 89 1 H 1.0782835 36 6 C 90 1 H 1.0913810 36 6 C 91 1 H 1.0920221 38 6 C 92 1 H 1.0769285 39 6 C 93 1 H 1.0827990 42 6 C 94 1 H 1.0778857 43 6 C 95 1 H 1.0756553 44 6 C 96 1 H 1.0880780 44 6 C 97 1 H 1.0863113 44 6 C 98 1 H 1.0882673 47 7 N 99 1 H 1.0133711 49 6 C 100 1 H 1.0794564 50 6 C 101 1 H 1.0785164 56 6 C 102 1 H 1.0886954 56 6 C 103 1 H 1.0909096 58 6 C 104 1 H 1.0771232 59 6 C 105 1 H 1.0829975 62 6 C 106 1 H 1.0769153 63 6 C 107 1 H 1.0779989 64 6 C 108 1 H 1.0882008 64 6 C 109 1 H 1.0861654 64 6 C 110 1 H 1.0878459 67 7 N 111 1 H 1.0132570 (min) 69 6 C 112 1 H 1.0769775 70 6 C 113 1 H 1.0785266 76 6 C 114 1 H 1.0916644 76 6 C 115 1 H 1.0939418 78 6 C 116 1 H 1.0773331 79 6 C 117 1 H 1.0827896 82 6 C 118 1 H 1.0766331 83 6 C 119 1 H 1.0811007 2 42 Mo 120 7 N 1.7280059 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0864957 1.1032387 1.0756553 6 C 6 C 32 1.3996443 1.5381477 1.3707041 1 H 7 N 3 1.0143585 1.0164473 1.0132570 6 C 7 N 21 1.3830636 1.4515917 1.3309028 6 C 8 O 6 1.2125388 1.2180539 1.2063654 7 N 42 Mo 7 2.0443597 2.1503309 1.7280059 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -43.40 -5.70 -4.68 8.10 12.73 17.57 eigval : 22.58 23.25 25.67 29.29 38.45 41.46 eigval : 42.69 44.03 46.66 48.67 60.22 62.08 eigval : 64.50 65.14 66.14 71.68 73.28 78.77 eigval : 82.08 89.35 94.14 94.89 98.35 107.50 eigval : 108.20 108.56 116.98 119.66 123.27 128.11 eigval : 137.87 142.79 147.23 151.33 154.94 163.13 eigval : 165.69 174.50 176.02 180.17 182.00 193.65 eigval : 195.18 201.31 205.40 209.96 219.07 231.65 eigval : 242.46 246.38 254.15 267.87 270.09 290.51 eigval : 295.33 302.47 306.10 306.94 308.03 313.62 eigval : 317.63 324.75 329.04 333.53 349.79 357.52 eigval : 360.52 361.13 363.30 365.36 368.00 371.04 eigval : 375.20 379.26 380.75 388.12 390.68 411.24 eigval : 415.81 417.92 429.15 434.41 447.34 455.63 eigval : 470.44 473.91 482.12 484.53 487.27 491.49 eigval : 492.57 497.34 509.56 514.98 520.17 533.55 eigval : 536.50 544.44 545.36 549.24 559.05 560.10 eigval : 565.93 570.51 577.26 582.08 585.78 590.32 eigval : 594.36 595.68 596.61 599.15 605.12 612.48 eigval : 620.63 624.66 637.80 638.81 650.35 652.76 eigval : 665.75 667.93 679.14 681.33 686.70 691.03 eigval : 694.29 705.37 707.58 710.32 716.92 731.82 eigval : 769.44 770.91 774.31 776.75 780.17 780.98 eigval : 786.20 796.42 811.31 812.75 827.29 830.15 eigval : 831.23 834.98 847.33 848.10 850.67 868.08 eigval : 879.01 881.11 881.24 881.65 894.82 897.61 eigval : 900.58 901.14 902.78 904.47 907.53 911.19 eigval : 911.88 916.15 923.60 934.27 942.57 957.69 eigval : 965.81 972.26 972.67 974.20 975.32 982.60 eigval : 986.86 992.77 994.16 995.70 996.43 999.01 eigval : 999.60 1000.02 1004.30 1007.16 1014.88 1028.00 eigval : 1030.73 1043.36 1046.77 1052.06 1063.26 1078.68 eigval : 1084.79 1091.55 1093.97 1096.42 1110.25 1121.54 eigval : 1127.51 1133.14 1133.65 1148.84 1152.61 1158.67 eigval : 1161.46 1166.69 1168.29 1171.81 1177.19 1179.75 eigval : 1186.05 1187.95 1188.29 1189.17 1190.01 1195.80 eigval : 1197.10 1201.23 1203.97 1210.97 1217.05 1227.05 eigval : 1228.63 1230.19 1230.73 1233.60 1234.79 1238.01 eigval : 1250.08 1251.83 1262.85 1263.50 1268.56 1274.84 eigval : 1285.37 1287.31 1293.14 1305.85 1310.53 1314.44 eigval : 1319.34 1321.92 1325.52 1327.67 1330.24 1331.96 eigval : 1333.07 1333.14 1338.45 1348.12 1365.51 1366.04 eigval : 1368.46 1368.65 1369.39 1378.18 1391.45 1409.38 eigval : 1418.73 1422.89 1424.45 1428.79 1431.85 1432.30 eigval : 1435.08 1443.35 1444.19 1444.69 1444.94 1446.76 eigval : 1450.65 1455.59 1456.56 1456.94 1459.29 1463.62 eigval : 1467.66 1469.28 1469.97 1470.30 1472.22 1483.39 eigval : 1488.09 1492.76 1528.93 1533.49 1536.26 1562.73 eigval : 1567.83 1567.90 1579.27 1581.38 1583.83 1586.54 eigval : 1590.14 1596.67 1676.85 1708.59 1712.03 1717.70 eigval : 1721.94 1733.18 2819.79 2853.25 2855.16 2893.60 eigval : 2933.11 2934.23 2945.22 2964.74 2967.03 2975.41 eigval : 2978.57 2983.24 2985.60 2992.02 2995.53 3003.62 eigval : 3004.24 3018.55 3021.90 3022.73 3025.02 3027.02 eigval : 3030.07 3047.05 3048.92 3052.10 3053.49 3063.28 eigval : 3063.46 3068.66 3080.56 3092.40 3100.13 3111.16 eigval : 3112.94 3113.20 3113.37 3116.49 3119.83 3121.60 eigval : 3122.52 3122.94 3130.94 3132.47 3142.86 3344.81 eigval : 3375.83 3391.63 3392.58 reduced masses (amu) 1: 22.66 2: 13.41 3: 13.61 4: 17.90 5: 18.19 6: 22.85 7: 4.03 8: 12.43 9: 13.13 10: 13.31 11: 13.38 12: 13.29 13: 15.02 14: 12.88 15: 14.37 16: 13.08 17: 14.74 18: 13.06 19: 15.12 20: 13.97 21: 14.23 22: 13.72 23: 13.75 24: 13.24 25: 13.50 26: 13.44 27: 12.79 28: 12.37 29: 13.90 30: 14.78 31: 13.20 32: 12.42 33: 6.61 34: 12.36 35: 10.03 36: 15.73 37: 5.54 38: 11.63 39: 13.65 40: 14.56 41: 12.22 42: 12.00 43: 14.65 44: 17.81 45: 13.32 46: 12.22 47: 14.16 48: 13.31 49: 13.24 50: 14.61 51: 15.00 52: 12.99 53: 15.45 54: 13.09 55: 15.36 56: 14.04 57: 12.95 58: 15.18 59: 13.96 60: 15.32 61: 33.13 62: 18.00 63: 17.40 64: 21.99 65: 27.71 66: 22.16 67: 25.92 68: 16.69 69: 13.05 70: 19.19 71: 12.67 72: 18.05 73: 14.23 74: 16.30 75: 11.03 76: 12.49 77: 11.24 78: 12.69 79: 13.56 80: 11.58 81: 12.26 82: 11.98 83: 12.17 84: 10.07 85: 11.34 86: 12.71 87: 10.70 88: 10.08 89: 10.13 90: 10.14 91: 12.75 92: 10.06 93: 9.82 94: 10.63 95: 11.94 96: 7.84 97: 10.75 98: 12.47 99: 10.57 100: 12.42 101: 11.39 102: 11.04 103: 10.02 104: 10.71 105: 11.79 106: 11.22 107: 10.74 108: 11.42 109: 11.76 110: 9.51 111: 9.83 112: 8.57 113: 11.76 114: 10.11 115: 10.86 116: 11.57 117: 10.42 118: 11.06 119: 11.05 120: 11.02 121: 7.11 122: 8.66 123: 6.31 124: 7.82 125: 11.24 126: 11.29 127: 10.97 128: 11.62 129: 11.83 130: 11.85 131: 11.54 132: 11.44 133: 11.35 134: 11.82 135: 11.42 136: 11.61 137: 10.47 138: 6.34 139: 4.17 140: 11.51 141: 10.78 142: 6.24 143: 10.26 144: 10.65 145: 9.92 146: 12.73 147: 8.16 148: 10.37 149: 12.07 150: 11.80 151: 6.70 152: 9.13 153: 5.68 154: 6.01 155: 8.38 156: 4.79 157: 4.60 158: 4.89 159: 3.56 160: 3.55 161: 3.60 162: 6.75 163: 4.13 164: 3.87 165: 4.31 166: 5.08 167: 7.54 168: 3.58 169: 6.92 170: 4.83 171: 7.42 172: 3.68 173: 10.94 174: 3.66 175: 3.70 176: 10.59 177: 3.62 178: 11.00 179: 7.63 180: 8.85 181: 10.15 182: 11.17 183: 10.96 184: 19.21 185: 12.72 186: 9.89 187: 10.94 188: 11.94 189: 8.44 190: 5.81 191: 10.87 192: 7.69 193: 5.73 194: 6.81 195: 7.25 196: 6.53 197: 8.19 198: 8.16 199: 7.47 200: 8.38 201: 8.70 202: 7.10 203: 7.86 204: 6.90 205: 5.13 206: 8.66 207: 4.51 208: 8.70 209: 9.62 210: 6.69 211: 7.12 212: 4.66 213: 2.42 214: 4.11 215: 4.19 216: 4.10 217: 4.93 218: 6.35 219: 5.48 220: 5.25 221: 6.45 222: 6.13 223: 7.53 224: 6.05 225: 5.50 226: 6.41 227: 6.18 228: 3.87 229: 6.62 230: 3.16 231: 7.32 232: 7.07 233: 6.98 234: 4.23 235: 4.25 236: 4.55 237: 4.06 238: 4.32 239: 3.23 240: 3.81 241: 5.67 242: 5.99 243: 7.25 244: 7.99 245: 6.20 246: 9.53 247: 8.94 248: 4.56 249: 5.63 250: 6.16 251: 8.04 252: 7.91 253: 7.14 254: 10.50 255: 10.78 256: 11.48 257: 10.84 258: 11.59 259: 11.59 260: 11.57 261: 4.05 262: 6.72 263: 3.69 264: 10.59 265: 3.31 266: 3.47 267: 3.30 268: 10.77 269: 10.57 270: 2.78 271: 2.58 272: 9.62 273: 8.90 274: 8.67 275: 9.49 276: 9.27 277: 6.80 278: 2.53 279: 2.27 280: 2.70 281: 3.31 282: 2.23 283: 2.48 284: 1.67 285: 1.82 286: 1.84 287: 1.57 288: 4.64 289: 10.11 290: 9.07 291: 8.52 292: 7.12 293: 6.23 294: 11.44 295: 5.00 296: 8.83 297: 11.95 298: 12.07 299: 12.06 300: 11.69 301: 11.69 302: 11.67 303: 11.69 304: 11.68 305: 11.60 306: 11.60 307: 11.59 308: 11.81 309: 13.34 310: 13.20 311: 13.32 312: 13.34 313: 13.21 314: 13.48 315: 1.70 316: 1.72 317: 1.76 318: 1.73 319: 1.65 320: 1.79 321: 1.79 322: 1.84 323: 1.68 324: 1.69 325: 1.82 326: 1.72 327: 1.64 328: 1.72 329: 1.67 330: 1.70 331: 1.72 332: 1.77 333: 1.77 334: 1.96 335: 1.87 336: 1.48 337: 1.56 338: 1.58 339: 1.82 340: 1.82 341: 1.82 342: 1.74 343: 1.82 344: 1.73 345: 1.82 346: 1.82 347: 1.80 348: 1.83 349: 1.83 350: 1.88 351: 1.87 352: 1.85 353: 1.85 354: 1.83 355: 1.86 356: 1.83 357: 1.83 358: 1.87 359: 1.84 360: 1.84 361: 1.96 362: 1.83 363: 1.83 IR intensities (km·mol⁻¹) 1: 0.59 2: 0.51 3: 0.99 4: 0.26 5: 1.18 6: 1.21 7: 2.52 8: 0.18 9: 1.71 10: 0.25 11: 0.54 12: 2.16 13: 0.73 14: 1.67 15: 3.36 16: 4.21 17: 2.05 18: 14.19 19: 0.73 20: 2.26 21: 1.07 22: 10.92 23: 6.05 24: 4.64 25: 16.57 26: 2.61 27: 9.70 28: 4.43 29: 4.00 30: 3.63 31: 0.72 32: 1.65 33: 3.50 34: 4.14 35: 0.43 36: 7.31 37: 0.58 38: 2.90 39: 1.62 40: 1.47 41: 0.58 42: 2.94 43: 4.01 44: 2.83 45: 2.16 46: 5.27 47: 2.82 48: 4.08 49: 2.96 50: 6.68 51: 1.22 52: 1.02 53: 5.49 54: 2.31 55: 5.63 56: 7.98 57: 2.18 58: 0.42 59: 5.62 60: 2.03 61: 6.02 62: 4.97 63: 1.58 64: 11.94 65: 12.07 66: 15.36 67: 12.56 68: 2.10 69: 0.51 70: 31.90 71: 1.57 72: 14.15 73: 4.47 74: 4.23 75: 2.97 76: 10.45 77: 9.33 78: 4.42 79: 10.01 80: 5.24 81: 30.50 82: 15.12 83: 0.48 84: 1.54 85: 1.12 86: 2.80 87: 14.31 88: 0.57 89: 4.56 90: 8.68 91: 15.35 92: 2.04 93: 7.73 94: 1.40 95: 21.14 96: 3.20 97: 3.47 98: 52.18 99: 8.36 100: 42.66 101: 18.02 102: 22.45 103: 3.03 104: 8.12 105: 6.53 106: 5.58 107: 21.04 108: 11.32 109: 2.42 110: 71.22 111: 17.42 112: 59.69 113: 17.76 114: 31.85 115: 6.21 116: 9.65 117: 13.14 118: 29.36 119: 13.26 120: 10.49 121: 11.12 122: 78.90 123: 35.59 124: 4.72 125: 10.66 126: 1.85 127: 15.51 128: 6.13 129: 7.61 130: 0.46 131: 1.96 132: 3.30 133: 2.50 134: 4.39 135: 4.11 136: 31.32 137: 9.27 138: 48.60 139:131.13 140: 6.46 141: 34.92 142:118.71 143: 10.55 144: 18.84 145: 16.67 146: 47.17 147: 20.05 148: 20.92 149: 51.90 150:106.20 151: 21.07 152: 20.14 153: 21.17 154: 15.87 155: 36.53 156: 83.67 157: 59.98 158: 55.45 159: 5.59 160: 3.87 161: 4.70 162: 25.13 163: 4.02 164: 8.89 165: 2.60 166: 11.55 167: 24.15 168: 0.92 169: 3.56 170: 14.16 171: 9.52 172: 0.10 173: 0.75 174: 0.63 175: 3.90 176: 23.78 177: 1.14 178: 11.90 179: 5.20 180: 12.22 181: 1.95 182: 90.12 183: 17.00 184: 64.19 185: 33.81 186: 99.88 187: 38.02 188: 3.67 189: 14.34 190: 26.15 191: 4.15 192: 20.79 193: 31.25 194: 47.14 195: 17.56 196: 22.42 197: 41.51 198: 5.80 199: 34.81 200: 22.04 201: 69.57 202: 3.01 203: 9.77 204: 18.35 205: 19.86 206: 78.78 207: 17.85 208: 21.78 209: 22.79 210:217.19 211:100.75 212: 63.68 213: 9.16 214: 47.63 215: 11.62 216: 5.79 217: 35.78 218: 13.92 219:233.93 220: 52.97 221: 43.74 222:137.98 223:373.03 224:340.59 225:169.18 226: 36.31 227:157.08 228: 9.84 229: 32.39 230: 7.15 231: 1.33 232: 43.02 233:151.83 234: 68.05 235: 35.58 236: 25.45 237: 48.75 238:102.38 239: 7.50 240: 40.20 241: 37.54 242: 15.90 243: 40.05 244: 86.95 245:127.98 246: 71.08 247:227.76 248: 18.34 249: 29.02 250: 27.81 251: 17.66 252: 86.91 253: 15.10 254: 8.24 255: 21.80 256: 19.60 257: 80.41 258: 4.86 259: 21.99 260: 8.63 261: 42.31 262: 46.00 263: 3.15 264:121.19 265: 95.08 266:126.78 267: 32.41 268:574.19 269:428.84 270: 48.88 271: 24.56 272: 94.71 273:110.77 274:653.00 275: 51.55 276: 21.75 277: 35.01 278: 23.80 279: 20.65 280: 37.35 281: 17.68 282: 11.01 283: 32.67 284: 11.34 285: 19.94 286: 3.18 287: 16.00 288: 6.05 289:365.74 290:297.08 291:326.16 292:137.61 293:208.61 294:313.78 295:166.82 296:335.82 297: 33.52 298: 61.89 299: 35.92 300: 63.43 301: 15.13 302: 15.28 303:381.16 304:****** 305: 34.77 306: 24.00 307: 29.61 308:467.45 309:692.35 310:485.63 311:327.42 312:906.96 313:542.95 314:821.99 315:138.28 316:171.47 317: 41.41 318:107.10 319: 43.75 320: 43.80 321: 46.94 322: 5.68 323: 29.41 324: 24.20 325: 5.45 326: 10.09 327: 7.88 328: 43.93 329: 10.72 330: 36.17 331: 10.90 332: 14.33 333: 0.56 334: 7.35 335: 5.27 336: 9.35 337: 5.77 338: 8.14 339: 7.56 340: 4.68 341: 3.80 342: 4.52 343: 5.95 344: 10.12 345: 8.91 346: 8.66 347: 2.82 348: 8.71 349: 3.97 350: 14.27 351: 3.50 352: 5.28 353: 5.20 354: 2.99 355: 1.18 356: 2.76 357: 0.36 358: 6.86 359: 16.93 360:414.06 361:120.95 362: 37.55 363: 45.73 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 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0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 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 inverting freq 2 5.6978349477668324 inverting freq 3 4.6781732189108620 ................................................... : SETUP : :.................................................: : # frequencies 356 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.70 -2.72172 ( 0.02%) -1.69992 ( 99.98%) -1.70010 2 4.68 -2.83854 ( 0.01%) -1.75833 ( 99.99%) -1.75841 3 8.10 -2.51314 ( 0.07%) -1.59564 ( 99.93%) -1.59627 4 12.73 -2.24535 ( 0.42%) -1.46173 ( 99.58%) -1.46501 5 17.57 -2.05472 ( 1.50%) -1.36637 ( 98.50%) -1.37671 6 22.58 -1.90617 ( 3.99%) -1.29205 ( 96.01%) -1.31657 7 23.25 -1.88897 ( 4.46%) -1.28343 ( 95.54%) -1.31046 8 25.67 -1.83032 ( 6.49%) -1.25408 ( 93.51%) -1.29150 9 29.29 -1.75225 ( 10.53%) -1.21499 ( 89.47%) -1.27157 10 38.45 -1.59133 ( 25.91%) -1.13435 ( 74.09%) -1.25276 11 41.46 -1.54678 ( 32.11%) -1.11201 ( 67.89%) -1.25160 12 42.69 -1.52951 ( 34.71%) -1.10334 ( 65.29%) -1.25126 13 44.03 -1.51132 ( 37.55%) -1.09422 ( 62.45%) -1.25084 14 46.66 -1.47707 ( 43.13%) -1.07702 ( 56.87%) -1.24957 15 48.67 -1.45223 ( 47.30%) -1.06455 ( 52.70%) -1.24793 16 60.22 -1.32678 ( 67.78%) -1.00146 ( 32.22%) -1.22197 17 62.08 -1.30891 ( 70.38%) -0.99246 ( 29.62%) -1.21517 18 64.50 -1.28634 ( 73.47%) -0.98109 ( 26.53%) -1.20537 19 65.14 -1.28057 ( 74.23%) -0.97818 ( 25.77%) -1.20265 20 66.14 -1.27167 ( 75.38%) -0.97369 ( 24.62%) -1.19829 21 71.68 -1.22438 ( 80.86%) -0.94983 ( 19.14%) -1.17183 22 73.28 -1.21142 ( 82.19%) -0.94329 ( 17.81%) -1.16367 23 78.77 -1.16910 ( 86.04%) -0.92189 ( 13.96%) -1.13458 24 82.08 -1.14502 ( 87.90%) -0.90969 ( 12.10%) -1.11654 25 89.35 -1.09550 ( 91.07%) -0.88458 ( 8.93%) -1.07666 26 94.14 -1.06506 ( 92.63%) -0.86911 ( 7.37%) -1.05062 27 94.89 -1.06041 ( 92.84%) -0.86674 ( 7.16%) -1.04655 28 98.35 -1.03958 ( 93.74%) -0.85614 ( 6.26%) -1.02810 29 107.50 -0.98796 ( 95.53%) -0.82980 ( 4.47%) -0.98089 30 108.20 -0.98415 ( 95.64%) -0.82785 ( 4.36%) -0.97734 31 108.56 -0.98223 ( 95.69%) -0.82687 ( 4.31%) -0.97554 32 116.98 -0.93908 ( 96.77%) -0.80475 ( 3.23%) -0.93474 33 119.66 -0.92602 ( 97.04%) -0.79804 ( 2.96%) -0.92223 34 123.27 -0.90892 ( 97.36%) -0.78924 ( 2.64%) -0.90576 35 128.11 -0.88678 ( 97.73%) -0.77784 ( 2.27%) -0.88431 36 137.87 -0.84474 ( 98.30%) -0.75608 ( 1.70%) -0.84323 37 142.79 -0.82472 ( 98.52%) -0.74569 ( 1.48%) -0.82355 38 147.23 -0.80730 ( 98.69%) -0.73661 ( 1.31%) -0.80637 39 151.33 -0.79173 ( 98.82%) -0.72849 ( 1.18%) -0.79099 40 154.94 -0.77838 ( 98.93%) -0.72150 ( 1.07%) -0.77777 41 163.13 -0.74930 ( 99.13%) -0.70623 ( 0.87%) -0.74892 42 165.69 -0.74054 ( 99.18%) -0.70162 ( 0.82%) -0.74022 43 174.50 -0.71151 ( 99.33%) -0.68627 ( 0.67%) -0.71134 44 176.02 -0.70669 ( 99.35%) -0.68371 ( 0.65%) -0.70654 45 180.17 -0.69368 ( 99.41%) -0.67680 ( 0.59%) -0.69358 46 182.00 -0.68805 ( 99.43%) -0.67380 ( 0.57%) -0.68797 47 193.65 -0.65373 ( 99.56%) -0.65543 ( 0.44%) -0.65374 48 195.18 -0.64939 ( 99.57%) -0.65310 ( 0.43%) -0.64941 49 201.31 -0.63239 ( 99.62%) -0.64393 ( 0.38%) -0.63244 50 205.40 -0.62141 ( 99.65%) -0.63798 ( 0.35%) -0.62147 51 209.96 -0.60943 ( 99.68%) -0.63147 ( 0.32%) -0.60950 52 219.07 -0.58638 ( 99.73%) -0.61888 ( 0.27%) -0.58647 53 231.65 -0.55638 ( 99.78%) -0.60235 ( 0.22%) -0.55648 54 242.46 -0.53211 ( 99.82%) -0.58883 ( 0.18%) -0.53222 55 246.38 -0.52364 ( 99.83%) -0.58408 ( 0.17%) -0.52375 56 254.15 -0.50733 ( 99.85%) -0.57488 ( 0.15%) -0.50743 57 267.87 -0.48000 ( 99.88%) -0.55931 ( 0.12%) -0.48009 58 270.09 -0.47574 ( 99.88%) -0.55687 ( 0.12%) -0.47583 59 290.51 -0.43858 ( 99.91%) -0.53528 ( 0.09%) -0.43866 60 295.33 -0.43030 ( 99.92%) -0.53040 ( 0.08%) -0.43038 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.654E+34 40621.493 239.077 260.931 ROT 0.195E+09 888.752 2.981 40.918 INT 0.128E+43 41510.245 242.058 301.849 TR 0.336E+29 1481.254 4.968 46.748 TOT 42991.4990 247.0258 348.5970 1458.5297 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.685113E-01 0.980392E+00 0.165630E+00 0.814762E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -206.242448677213 Eh :: ::.................................................:: :: total energy -207.057211132434 Eh :: :: zero point energy 0.911880812698 Eh :: :: G(RRHO) w/o ZPVE -0.097118357477 Eh :: :: G(RRHO) contrib. 0.814762455221 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -207.057211132434 Eh | | TOTAL ENTHALPY -206.076819005090 Eh | | TOTAL FREE ENERGY -206.242448677213 Eh | | GRADIENT NORM 0.000431604459 Eh/α | | HOMO-LUMO GAP 1.262652984776 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:36.812 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 21.205 sec * cpu-time: 0 d, 0 h, 14 min, 34.017 sec * ratio c/w: 10.763 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.459 sec * cpu-time: 0 d, 0 h, 0 min, 5.501 sec * ratio c/w: 11.985 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.842 sec * cpu-time: 0 d, 0 h, 5 min, 9.771 sec * ratio c/w: 11.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 48.503 sec * cpu-time: 0 d, 0 h, 9 min, 16.019 sec * ratio c/w: 11.464 speedup