----------------------------------------------------------- | ===================== | | 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 12:27:09.837 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111112121111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112 # atoms in fragment 1/2: 117 3 fragment masses (1/2) : 1047.93 16.02 CMA distance (Bohr) : 8.560 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 342 : : # atomic orbitals 341 : : # shells 193 : : # 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 -207.9040086 -0.207904E+03 0.608E+00 0.54 0.0 T 2 -207.5505509 0.353458E+00 0.738E+00 0.04 1.0 T 3 -209.1868873 -0.163634E+01 0.304E+00 1.07 1.0 T 4 -208.0083304 0.117856E+01 0.445E+00 0.18 1.0 T 5 -208.9719281 -0.963598E+00 0.345E+00 0.30 1.0 T 6 -209.1064456 -0.134517E+00 0.244E+00 0.78 1.0 T 7 -209.2640287 -0.157583E+00 0.233E+00 1.19 1.0 T 8 -209.2860154 -0.219866E-01 0.129E+00 1.10 1.0 T 9 -209.3315071 -0.454917E-01 0.346E-01 1.00 1.0 T 10 -209.3348266 -0.331957E-02 0.253E-01 0.91 1.0 T 11 -209.3373787 -0.255212E-02 0.193E-01 0.77 1.0 T 12 -209.3395570 -0.217822E-02 0.126E-01 0.62 1.0 T 13 -209.3396528 -0.958047E-04 0.191E-01 0.50 1.0 T 14 -209.3403220 -0.669188E-03 0.452E-02 0.47 1.0 T 15 -209.3404046 -0.826105E-04 0.200E-02 0.41 1.0 T 16 -209.3404113 -0.676192E-05 0.420E-02 0.42 1.0 T 17 -209.3404369 -0.256035E-04 0.115E-02 0.43 1.0 T 18 -209.3404386 -0.169714E-05 0.275E-03 0.43 3.3 T 19 -209.3404386 0.366750E-07 0.281E-03 0.43 3.3 T 20 -209.3404387 -0.126121E-06 0.355E-03 0.43 2.6 T 21 -209.3404389 -0.144851E-06 0.776E-04 0.43 11.8 T 22 -209.3404389 -0.175812E-07 0.315E-04 0.43 29.0 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8510219 -23.1575 ... ... ... ... 179 2.0000 -0.3789577 -10.3120 180 2.0000 -0.3745423 -10.1918 181 2.0000 -0.3636820 -9.8963 182 2.0000 -0.3620490 -9.8519 183 2.0000 -0.3519866 -9.5780 184 2.0000 -0.3458034 -9.4098 185 1.9995 -0.3309858 -9.0066 (HOMO) 186 0.0005 -0.3151721 -8.5763 (LUMO) 187 0.0000 -0.3123013 -8.4982 188 0.0000 -0.3081012 -8.3839 189 -0.2978026 -8.1036 190 -0.2914469 -7.9307 ... ... ... 341 1.1593082 31.5464 ------------------------------------------------------------- HL-Gap 0.0158137 Eh 0.4303 eV Fermi-level -0.3231018 Eh -8.7920 eV SCC (total) 0 d, 0 h, 0 min, 0.954 sec SCC setup ... 0 min, 0.004 sec ( 0.448%) Dispersion ... 0 min, 0.005 sec ( 0.485%) classical contributions ... 0 min, 0.000 sec ( 0.036%) integral evaluation ... 0 min, 0.018 sec ( 1.886%) iterations ... 0 min, 0.845 sec ( 88.531%) molecular gradient ... 0 min, 0.080 sec ( 8.385%) printout ... 0 min, 0.002 sec ( 0.225%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -206.724293390861 Eh :: :: total w/o Gsasa/hb -206.675401470122 Eh :: :: gradient norm 0.151293634249 Eh/a0 :: :: HOMO-LUMO gap 0.430312049724 eV :: ::.................................................:: :: SCC energy -209.340438878834 Eh :: :: -> isotropic ES 0.364368548856 Eh :: :: -> anisotropic ES 0.016289347084 Eh :: :: -> anisotropic XC 0.086932378591 Eh :: :: -> dispersion -0.193215329208 Eh :: :: -> Gsolv -0.084982634936 Eh :: :: -> Gelec -0.036090714198 Eh :: :: -> Gsasa -0.053415800610 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.598682105747 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 360 : : ANC micro-cycles 20 : : degrees of freedom 354 : :.................................................: : 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 9.9362909345776206E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010135 0.010190 0.010285 0.010346 0.010381 0.010519 0.010608 0.010680 0.010765 0.010851 Highest eigenvalues 2.102302 2.104223 2.138290 2.239397 2.248808 2.255460 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -209.3404389 -0.209340E+03 0.218E-04 0.43 0.0 T 2 -209.3404389 0.579979E-08 0.656E-04 0.43 13.9 T 3 -209.3404389 -0.643269E-08 0.700E-05 0.43 130.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.079 sec * total energy : -206.7242934 Eh change -0.2936559E-08 Eh gradient norm : 0.1512957 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4095043 α lambda -0.3217408E-01 maximum displ.: 0.0967051 α in ANC's #84, #61, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -209.4481460 -0.209448E+03 0.386E-01 0.57 0.0 T 2 -209.4459780 0.216800E-02 0.493E-01 0.44 1.0 T 3 -209.4466820 -0.703963E-03 0.324E-01 0.52 1.0 T 4 -209.4488924 -0.221041E-02 0.194E-01 0.48 1.0 T 5 -209.4493336 -0.441193E-03 0.563E-02 0.50 1.0 T 6 -209.4493966 -0.630504E-04 0.238E-02 0.49 1.0 T 7 -209.4494062 -0.961022E-05 0.918E-03 0.49 1.0 T 8 -209.4494078 -0.154758E-05 0.364E-03 0.49 2.5 T 9 -209.4494078 0.147084E-07 0.347E-03 0.49 2.6 T 10 -209.4494080 -0.178706E-06 0.998E-04 0.49 9.1 T 11 -209.4494080 -0.200799E-08 0.912E-04 0.49 10.0 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -206.7449057 Eh change -0.2061229E-01 Eh gradient norm : 0.0369500 Eh/α predicted -0.1880410E-01 ( -8.77%) displ. norm : 0.4477814 α lambda -0.8305239E-02 maximum displ.: 0.1324514 α in ANC's #61, #69, #39, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -209.5082616 -0.209508E+03 0.350E-01 0.50 0.0 T 2 -209.4915866 0.166750E-01 0.804E-01 0.41 1.0 T 3 -209.5048802 -0.132936E-01 0.542E-01 0.52 1.0 T 4 -209.5095653 -0.468509E-02 0.943E-02 0.49 1.0 T 5 -209.5095874 -0.221137E-04 0.753E-02 0.46 1.0 T 6 -209.5097187 -0.131334E-03 0.254E-02 0.46 1.0 T 7 -209.5097353 -0.165990E-04 0.131E-02 0.47 1.0 T 8 -209.5097357 -0.306772E-06 0.666E-03 0.47 1.4 T 9 -209.5097367 -0.108700E-05 0.379E-03 0.47 2.4 T 10 -209.5097372 -0.437011E-06 0.188E-03 0.47 4.9 T 11 -209.5097372 -0.218397E-07 0.672E-04 0.47 13.6 T 12 -209.5097372 -0.440295E-08 0.421E-04 0.47 21.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.079 sec * total energy : -206.7505488 Eh change -0.5643154E-02 Eh gradient norm : 0.0226335 Eh/α predicted -0.4985602E-02 ( -11.65%) displ. norm : 0.4890787 α lambda -0.3932970E-02 maximum displ.: 0.1506803 α in ANC's #22, #14, #39, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -209.5341863 -0.209534E+03 0.164E-01 0.40 0.0 T 2 -209.5249876 0.919874E-02 0.483E-01 0.37 1.0 T 3 -209.5347151 -0.972754E-02 0.191E-01 0.41 1.0 T 4 -209.5347648 -0.497092E-04 0.593E-02 0.41 1.0 T 5 -209.5348414 -0.765161E-04 0.282E-02 0.39 1.0 T 6 -209.5348654 -0.240825E-04 0.304E-02 0.41 1.0 T 7 -209.5348988 -0.333105E-04 0.373E-03 0.40 2.4 T 8 -209.5348991 -0.355780E-06 0.246E-03 0.40 3.7 T 9 -209.5348992 -0.126785E-06 0.145E-03 0.40 6.3 T 10 -209.5348993 -0.233943E-07 0.632E-04 0.40 14.4 T 11 -209.5348993 -0.646418E-08 0.513E-04 0.40 17.8 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.079 sec * total energy : -206.7536502 Eh change -0.3101354E-02 Eh gradient norm : 0.0192328 Eh/α predicted -0.2436882E-02 ( -21.43%) displ. norm : 0.6304569 α lambda -0.3563714E-02 maximum displ.: 0.2134480 α in ANC's #22, #14, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -209.5387080 -0.209539E+03 0.228E-01 0.31 0.0 T 2 -209.5054012 0.333068E-01 0.104E+00 0.24 1.0 T 3 -209.5394921 -0.340909E-01 0.200E-01 0.31 1.0 T 4 -209.5397227 -0.230592E-03 0.112E-01 0.32 1.0 T 5 -209.5400722 -0.349487E-03 0.494E-02 0.30 1.0 T 6 -209.5401379 -0.656907E-04 0.478E-02 0.31 1.0 T 7 -209.5401851 -0.472341E-04 0.160E-02 0.31 1.0 T 8 -209.5401938 -0.867183E-05 0.477E-03 0.30 1.9 T 9 -209.5401950 -0.121344E-05 0.232E-03 0.30 3.9 T 10 -209.5401951 -0.847460E-07 0.116E-03 0.30 7.9 T 11 -209.5401950 0.740077E-07 0.146E-03 0.30 6.3 T 12 -209.5401951 -0.938282E-07 0.375E-04 0.30 24.3 T 13 -209.5401951 -0.693063E-09 0.237E-04 0.30 38.5 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.7566055 Eh change -0.2955289E-02 Eh gradient norm : 0.0146348 Eh/α predicted -0.2490102E-02 ( -15.74%) displ. norm : 0.7197762 α lambda -0.3284833E-02 maximum displ.: 0.2560640 α in ANC's #22, #14, #30, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -209.5358288 -0.209536E+03 0.291E-01 0.20 0.0 T 2 -209.4700920 0.657368E-01 0.161E+00 0.21 1.0 T 3 -209.5373486 -0.672566E-01 0.249E-01 0.29 1.0 T 4 -209.5378169 -0.468316E-03 0.137E-01 0.22 1.0 T 5 -209.5371273 0.689654E-03 0.156E-01 0.25 1.0 T 6 -209.5381162 -0.988927E-03 0.286E-02 0.22 1.0 T 7 -209.5381002 0.159647E-04 0.257E-02 0.23 1.0 T 8 -209.5381308 -0.305686E-04 0.129E-02 0.22 1.0 T 9 -209.5381334 -0.257685E-05 0.639E-03 0.23 1.4 T 10 -209.5381366 -0.327204E-05 0.277E-03 0.22 3.3 T 11 -209.5381371 -0.427021E-06 0.111E-03 0.22 8.2 T 12 -209.5381371 -0.134271E-07 0.129E-03 0.22 7.1 T 13 -209.5381371 -0.152016E-07 0.100E-03 0.22 9.1 T 14 -209.5381371 -0.244626E-07 0.256E-04 0.22 35.6 T SCC iter. ... 0 min, 0.286 sec gradient ... 0 min, 0.079 sec * total energy : -206.7595593 Eh change -0.2953801E-02 Eh gradient norm : 0.0125405 Eh/α predicted -0.2493316E-02 ( -15.59%) displ. norm : 0.8509284 α lambda -0.3805246E-02 maximum displ.: 0.3009331 α in ANC's #22, #14, #30, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -209.5282149 -0.209528E+03 0.351E-01 0.12 0.0 T 2 -209.5190175 0.919740E-02 0.745E-01 0.28 1.0 T 3 -209.5295982 -0.105808E-01 0.308E-01 0.36 1.0 T 4 -209.5266878 0.291037E-02 0.240E-01 0.12 1.0 T 5 -209.5272741 -0.586203E-03 0.282E-01 0.35 1.0 T 6 -209.5310878 -0.381380E-02 0.119E-01 0.27 1.0 T 7 -209.5330647 -0.197686E-02 0.344E-02 0.16 1.0 T 8 -209.5330639 0.848884E-06 0.245E-02 0.18 1.0 T 9 -209.5331280 -0.641697E-04 0.146E-02 0.17 1.0 T 10 -209.5331509 -0.228516E-04 0.530E-03 0.17 1.7 T 11 -209.5331527 -0.179866E-05 0.303E-03 0.17 3.0 T 12 -209.5331525 0.223729E-06 0.198E-03 0.17 4.6 T 13 -209.5331529 -0.453118E-06 0.638E-04 0.17 14.3 T 14 -209.5331529 -0.280850E-07 0.307E-04 0.17 29.7 T SCC iter. ... 0 min, 0.286 sec gradient ... 0 min, 0.079 sec * total energy : -206.7634681 Eh change -0.3908791E-02 Eh gradient norm : 0.0145101 Eh/α predicted -0.3280276E-02 ( -16.08%) displ. norm : 0.8358934 α lambda -0.4283704E-02 maximum displ.: 0.2950830 α in ANC's #22, #14, #30, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -209.5235115 -0.209524E+03 0.316E-01 0.10 0.0 T 2 -209.5105291 0.129824E-01 0.579E-01 0.55 1.0 T 3 -209.5254460 -0.149169E-01 0.315E-01 0.35 1.0 T 4 -209.5299495 -0.450346E-02 0.148E-01 0.18 1.0 T 5 -209.5281468 0.180267E-02 0.158E-01 0.20 1.0 T 6 -209.3058696 0.222277E+00 0.111E+00 0.01 1.0 T 7 -209.5304478 -0.224578E+00 0.614E-02 0.16 1.0 T 8 -209.5305358 -0.879501E-04 0.290E-02 0.14 1.0 T 9 -209.5306085 -0.726774E-04 0.793E-03 0.15 1.2 T 10 -209.5306088 -0.318618E-06 0.611E-03 0.15 1.5 T 11 -209.5306104 -0.158607E-05 0.659E-03 0.15 1.4 T 12 -209.5306121 -0.171125E-05 0.308E-03 0.15 3.0 T 13 -209.5306124 -0.331347E-06 0.256E-03 0.15 3.6 T 14 -209.5306128 -0.420893E-06 0.190E-03 0.15 4.8 T 15 -209.5306133 -0.441898E-06 0.109E-03 0.15 8.4 T 16 -209.5306134 -0.144428E-06 0.545E-04 0.15 16.7 T 17 -209.5306135 -0.368418E-07 0.314E-04 0.15 29.0 T SCC iter. ... 0 min, 0.345 sec gradient ... 0 min, 0.079 sec * total energy : -206.7679082 Eh change -0.4440091E-02 Eh gradient norm : 0.0202281 Eh/α predicted -0.3638405E-02 ( -18.06%) displ. norm : 0.9187064 α lambda -0.5701177E-02 maximum displ.: 0.3119983 α in ANC's #22, #14, #30, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -209.5123476 -0.209512E+03 0.441E-01 0.10 0.0 T 2 -209.4883156 0.240320E-01 0.773E-01 0.75 1.0 T 3 -209.5146740 -0.263584E-01 0.389E-01 0.30 1.0 T 4 -209.5159490 -0.127506E-02 0.197E-01 0.11 1.0 T 5 -209.5120589 0.389016E-02 0.283E-01 0.39 1.0 T 6 -209.5187731 -0.671417E-02 0.908E-02 0.17 1.0 T 7 -209.5194285 -0.655419E-03 0.486E-02 0.15 1.0 T 8 -209.5194649 -0.363747E-04 0.353E-02 0.13 1.0 T 9 -209.5194547 0.101855E-04 0.322E-02 0.16 1.0 T 10 -209.5196257 -0.171034E-03 0.715E-03 0.14 1.3 T 11 -209.5196233 0.244189E-05 0.670E-03 0.15 1.4 T 12 -209.5196263 -0.305340E-05 0.515E-03 0.14 1.8 T 13 -209.5196303 -0.398350E-05 0.144E-03 0.14 6.3 T 14 -209.5196302 0.657424E-07 0.145E-03 0.14 6.3 T 15 -209.5196306 -0.349540E-06 0.406E-04 0.14 22.5 T 16 -209.5196306 -0.598706E-08 0.315E-04 0.14 29.0 T SCC iter. ... 0 min, 0.326 sec gradient ... 0 min, 0.079 sec * total energy : -206.7713413 Eh change -0.3433097E-02 Eh gradient norm : 0.0362775 Eh/α predicted -0.5256560E-02 ( 53.11%) displ. norm : 0.6792682 α lambda -0.3347201E-02 maximum displ.: 0.2462735 α in ANC's #14, #22, #30, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -209.5180308 -0.209518E+03 0.310E-01 0.13 0.0 T 2 -209.5127916 0.523926E-02 0.439E-01 0.33 1.0 T 3 -209.4099660 0.102826E+00 0.790E-01 0.03 1.0 T 4 -209.5145425 -0.104576E+00 0.183E-01 0.30 1.0 T 5 -209.5168607 -0.231824E-02 0.146E-01 0.23 1.0 T 6 -209.5173391 -0.478385E-03 0.128E-01 0.21 1.0 T 7 -209.5174491 -0.110020E-03 0.109E-01 0.21 1.0 T 8 -209.5180240 -0.574936E-03 0.867E-02 0.19 1.0 T 9 -209.5189866 -0.962599E-03 0.464E-02 0.17 1.0 T 10 -209.5193325 -0.345818E-03 0.144E-02 0.14 1.0 T 11 -209.5193283 0.412584E-05 0.141E-02 0.14 1.0 T 12 -209.5193602 -0.318437E-04 0.530E-03 0.15 1.7 T 13 -209.5193651 -0.486970E-05 0.609E-04 0.15 15.0 T 14 -209.5193650 0.266116E-07 0.612E-04 0.15 14.9 T 15 -209.5193648 0.269552E-06 0.131E-03 0.15 7.0 T 16 -209.5193651 -0.304776E-06 0.228E-04 0.15 40.1 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.079 sec * total energy : -206.7718924 Eh change -0.5511413E-03 Eh gradient norm : 0.0477914 Eh/α predicted -0.2445821E-02 ( 343.77%) displ. norm : 0.5383992 α lambda -0.4787774E-02 maximum displ.: 0.1650441 α in ANC's #37, #39, #40, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -209.5547636 -0.209555E+03 0.273E-01 0.17 0.0 T 2 -209.2227282 0.332035E+00 0.140E+00 0.03 1.0 T 3 -209.5452076 -0.322479E+00 0.400E-01 0.53 1.0 T 4 -209.5506318 -0.542417E-02 0.192E-01 0.37 1.0 T 5 -209.5525922 -0.196039E-02 0.143E-01 0.25 1.0 T 6 -209.5533745 -0.782284E-03 0.123E-01 0.22 1.0 T 7 -209.5542903 -0.915857E-03 0.897E-02 0.19 1.0 T 8 -209.5551666 -0.876308E-03 0.418E-02 0.17 1.0 T 9 -209.5554456 -0.279015E-03 0.136E-02 0.15 1.0 T 10 -209.5554670 -0.213602E-04 0.493E-03 0.15 1.9 T 11 -209.5554702 -0.319992E-05 0.105E-03 0.15 8.7 T 12 -209.5554701 0.880304E-07 0.109E-03 0.15 8.4 T 13 -209.5554703 -0.145482E-06 0.288E-04 0.15 31.7 T 14 -209.5554703 0.197358E-08 0.199E-04 0.15 45.9 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.079 sec * total energy : -206.7731444 Eh change -0.1251979E-02 Eh gradient norm : 0.0565977 Eh/α predicted -0.3087811E-02 ( 146.63%) displ. norm : 0.5305039 α lambda -0.6574449E-02 maximum displ.: 0.1768159 α in ANC's #14, #48, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -209.5551418 -0.209555E+03 0.356E-01 0.13 0.0 T 2 -209.5345600 0.205818E-01 0.659E-01 0.35 1.0 T 3 -209.3736417 0.160918E+00 0.105E+00 0.01 1.0 T 4 -209.5532469 -0.179605E+00 0.211E-01 0.29 1.0 T 5 -209.5578434 -0.459648E-02 0.106E-01 0.15 1.0 T 6 -209.5574642 0.379257E-03 0.958E-02 0.13 1.0 T 7 -209.5569100 0.554192E-03 0.774E-02 0.18 1.0 T 8 -209.5578075 -0.897497E-03 0.291E-02 0.15 1.0 T 9 -209.5578668 -0.593821E-04 0.181E-02 0.15 1.0 T 10 -209.5579245 -0.576800E-04 0.247E-03 0.14 3.7 T 11 -209.5579172 0.733859E-05 0.645E-03 0.14 1.4 T 12 -209.5579221 -0.493383E-05 0.368E-03 0.14 2.5 T 13 -209.5579245 -0.240332E-05 0.912E-04 0.14 10.0 T 14 -209.5579246 -0.571902E-07 0.479E-04 0.14 19.0 T 15 -209.5579246 -0.311917E-07 0.157E-04 0.14 58.2 T SCC iter. ... 0 min, 0.307 sec gradient ... 0 min, 0.080 sec * total energy : -206.7740595 Eh change -0.9150752E-03 Eh gradient norm : 0.0481546 Eh/α predicted -0.4212368E-02 ( 360.33%) displ. norm : 0.1999325 α lambda -0.4353614E-02 maximum displ.: 0.0686681 α in ANC's #63, #52, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -209.5485038 -0.209549E+03 0.261E-01 0.15 0.0 T 2 -209.4567722 0.917316E-01 0.792E-01 0.03 1.0 T 3 -209.5354325 -0.786602E-01 0.460E-01 0.57 1.0 T 4 -209.5428117 -0.737920E-02 0.204E-01 0.40 1.0 T 5 -209.5458900 -0.307833E-02 0.156E-01 0.25 1.0 T 6 -209.5476595 -0.176947E-02 0.113E-01 0.19 1.0 T 7 -209.5491897 -0.153025E-02 0.385E-02 0.15 1.0 T 8 -209.5490728 0.116936E-03 0.345E-02 0.13 1.0 T 9 -209.5492765 -0.203755E-03 0.602E-03 0.14 1.5 T 10 -209.5492369 0.396263E-04 0.152E-02 0.15 1.0 T 11 -209.5492753 -0.384087E-04 0.319E-03 0.14 2.9 T 12 -209.5492738 0.149803E-05 0.412E-03 0.14 2.2 T 13 -209.5492769 -0.304305E-05 0.866E-04 0.14 10.5 T 14 -209.5492769 -0.602048E-07 0.583E-04 0.14 15.7 T 15 -209.5492770 -0.527913E-07 0.250E-04 0.14 36.6 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.079 sec * total energy : -206.7768241 Eh change -0.2764625E-02 Eh gradient norm : 0.0175254 Eh/α predicted -0.2263824E-02 ( -18.11%) displ. norm : 0.4023851 α lambda -0.2169315E-02 maximum displ.: 0.1640048 α in ANC's #14, #20, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -209.5500884 -0.209550E+03 0.224E-01 0.13 0.0 T 2 -209.5461883 0.390008E-02 0.329E-01 0.26 1.0 T 3 -209.3241065 0.222082E+00 0.111E+00 0.01 1.0 T 4 -209.5480536 -0.223947E+00 0.128E-01 0.22 1.0 T 5 -209.5493631 -0.130949E-02 0.101E-01 0.19 1.0 T 6 -209.5490663 0.296821E-03 0.961E-02 0.19 1.0 T 7 -209.5493166 -0.250310E-03 0.849E-02 0.19 1.0 T 8 -209.5498413 -0.524686E-03 0.659E-02 0.18 1.0 T 9 -209.5501288 -0.287482E-03 0.527E-02 0.17 1.0 T 10 -209.5504445 -0.315725E-03 0.316E-02 0.16 1.0 T 11 -209.5506255 -0.180986E-03 0.199E-03 0.14 4.6 T 12 -209.5506257 -0.173436E-06 0.121E-03 0.14 7.5 T 13 -209.5506253 0.328271E-06 0.165E-03 0.14 5.5 T 14 -209.5506258 -0.498623E-06 0.294E-04 0.14 31.0 T 15 -209.5506259 -0.967577E-08 0.822E-05 0.14 111.1 T SCC iter. ... 0 min, 0.305 sec gradient ... 0 min, 0.079 sec * total energy : -206.7784507 Eh change -0.1626633E-02 Eh gradient norm : 0.0206575 Eh/α predicted -0.1260290E-02 ( -22.52%) displ. norm : 0.5341454 α lambda -0.2981347E-02 maximum displ.: 0.1645405 α in ANC's #9, #14, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -209.5508084 -0.209551E+03 0.378E-01 0.12 0.0 T 2 -209.5428365 0.797183E-02 0.553E-01 0.43 1.0 T 3 -209.4532746 0.895619E-01 0.775E-01 0.03 1.0 T 4 -209.5466501 -0.933754E-01 0.198E-01 0.33 1.0 T 5 -209.5500125 -0.336242E-02 0.148E-01 0.21 1.0 T 6 -209.5503583 -0.345837E-03 0.129E-01 0.20 1.0 T 7 -209.5507456 -0.387293E-03 0.107E-01 0.19 1.0 T 8 -209.5523765 -0.163092E-02 0.410E-02 0.15 1.0 T 9 -209.5526587 -0.282138E-03 0.564E-03 0.14 1.6 T 10 -209.5526537 0.494495E-05 0.681E-03 0.14 1.3 T 11 -209.5526530 0.707962E-06 0.602E-03 0.14 1.5 T 12 -209.5526587 -0.571408E-05 0.185E-03 0.14 4.9 T 13 -209.5526590 -0.286653E-06 0.128E-03 0.14 7.2 T 14 -209.5526592 -0.166389E-06 0.716E-04 0.14 12.7 T 15 -209.5526592 0.314409E-07 0.793E-04 0.14 11.5 T SCC iter. ... 0 min, 0.305 sec gradient ... 0 min, 0.079 sec * total energy : -206.7804596 Eh change -0.2008853E-02 Eh gradient norm : 0.0190271 Eh/α predicted -0.1915998E-02 ( -4.62%) displ. norm : 0.6494367 α lambda -0.2384140E-02 maximum displ.: 0.2475163 α in ANC's #14, #9, #15, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -209.5516300 -0.209552E+03 0.315E-01 0.11 0.0 T 2 -209.5389292 0.127009E-01 0.514E-01 0.60 1.0 T 3 -209.5536119 -0.146828E-01 0.282E-01 0.15 1.0 T 4 -209.5548389 -0.122700E-02 0.695E-02 0.14 1.0 T 5 -209.5544995 0.339435E-03 0.641E-02 0.13 1.0 T 6 -209.5525622 0.193729E-02 0.118E-01 0.19 1.0 T 7 -209.5531105 -0.548268E-03 0.101E-01 0.11 1.0 T 8 -209.5546206 -0.151015E-02 0.386E-02 0.13 1.0 T 9 -209.5548735 -0.252879E-03 0.113E-02 0.13 1.0 T 10 -209.5548911 -0.176075E-04 0.360E-03 0.14 2.5 T 11 -209.5548919 -0.754172E-06 0.249E-03 0.14 3.7 T 12 -209.5548919 -0.114549E-07 0.183E-03 0.14 5.0 T 13 -209.5548924 -0.545000E-06 0.567E-04 0.14 16.1 T 14 -209.5548925 -0.353559E-07 0.171E-04 0.14 53.5 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.079 sec * total energy : -206.7820250 Eh change -0.1565405E-02 Eh gradient norm : 0.0137611 Eh/α predicted -0.1694859E-02 ( 8.27%) displ. norm : 0.4408098 α lambda -0.1335228E-02 maximum displ.: 0.1704295 α in ANC's #9, #14, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -209.5632385 -0.209563E+03 0.219E-01 0.14 0.0 T 2 -209.5629532 0.285363E-03 0.300E-01 0.14 1.0 T 3 -209.5634056 -0.452438E-03 0.553E-02 0.13 1.0 T 4 -209.5580747 0.533094E-02 0.189E-01 0.25 1.0 T 5 -209.5635473 -0.547267E-02 0.473E-02 0.14 1.0 T 6 -209.5635529 -0.559373E-05 0.136E-02 0.13 1.0 T 7 -209.5635071 0.457782E-04 0.180E-02 0.14 1.0 T 8 -209.5635420 -0.348630E-04 0.122E-02 0.13 1.0 T 9 -209.5635667 -0.246489E-04 0.321E-03 0.14 2.8 T 10 -209.5635659 0.722535E-06 0.283E-03 0.14 3.2 T 11 -209.5635671 -0.119766E-05 0.101E-03 0.14 9.1 T 12 -209.5635671 0.556830E-07 0.889E-04 0.14 10.3 T 13 -209.5635672 -0.111558E-06 0.438E-04 0.14 20.8 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.079 sec * total energy : -206.7828319 Eh change -0.8069449E-03 Eh gradient norm : 0.0116926 Eh/α predicted -0.7973455E-03 ( -1.19%) displ. norm : 0.3466725 α lambda -0.6795154E-03 maximum displ.: 0.1671185 α in ANC's #9, #11, #14, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -209.5659909 -0.209566E+03 0.990E-02 0.13 0.0 T 2 -209.5614589 0.453196E-02 0.193E-01 0.24 1.0 T 3 -209.4216051 0.139854E+00 0.903E-01 0.01 1.0 T 4 -209.5652164 -0.143611E+00 0.767E-02 0.17 1.0 T 5 -209.5660402 -0.823758E-03 0.379E-02 0.14 1.0 T 6 -209.5659807 0.594970E-04 0.355E-02 0.15 1.0 T 7 -209.5660278 -0.470490E-04 0.277E-02 0.15 1.0 T 8 -209.5661369 -0.109154E-03 0.117E-02 0.14 1.0 T 9 -209.5661464 -0.947206E-05 0.882E-03 0.14 1.0 T 10 -209.5661569 -0.105678E-04 0.449E-03 0.14 2.0 T 11 -209.5661600 -0.304336E-05 0.142E-03 0.14 6.4 T 12 -209.5661603 -0.278932E-06 0.565E-04 0.14 16.2 T 13 -209.5661603 -0.491502E-07 0.135E-04 0.14 67.4 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.079 sec * total energy : -206.7833503 Eh change -0.5183478E-03 Eh gradient norm : 0.0099243 Eh/α predicted -0.3805929E-03 ( -26.58%) displ. norm : 0.4663893 α lambda -0.8792923E-03 maximum displ.: 0.2183366 α in ANC's #9, #11, #21, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -209.5675263 -0.209568E+03 0.835E-02 0.13 0.0 T 2 -209.5665220 0.100429E-02 0.109E-01 0.17 1.0 T 3 -209.4767249 0.897971E-01 0.710E-01 0.03 1.0 T 4 -209.5675361 -0.908112E-01 0.363E-02 0.14 1.0 T 5 -209.5675583 -0.222408E-04 0.290E-02 0.13 1.0 T 6 -209.5675162 0.421819E-04 0.190E-02 0.14 1.0 T 7 -209.5675607 -0.445764E-04 0.102E-02 0.14 1.0 T 8 -209.5675672 -0.647826E-05 0.791E-03 0.14 1.2 T 9 -209.5675720 -0.475036E-05 0.582E-03 0.14 1.6 T 10 -209.5675756 -0.362034E-05 0.355E-03 0.14 2.6 T 11 -209.5675774 -0.181226E-05 0.163E-03 0.14 5.6 T 12 -209.5675777 -0.342278E-06 0.815E-04 0.14 11.2 T 13 -209.5675778 -0.925699E-07 0.365E-04 0.14 25.0 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.7839861 Eh change -0.6358001E-03 Eh gradient norm : 0.0076975 Eh/α predicted -0.5352824E-03 ( -15.81%) displ. norm : 0.4668367 α lambda -0.6003365E-03 maximum displ.: 0.2194981 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -209.5631704 -0.209563E+03 0.852E-02 0.14 0.0 T 2 -209.5489959 0.141745E-01 0.309E-01 0.08 1.0 T 3 -209.5576038 -0.860788E-02 0.185E-01 0.26 1.0 T 4 -209.5624829 -0.487913E-02 0.753E-02 0.16 1.0 T 5 -209.5631223 -0.639367E-03 0.354E-02 0.13 1.0 T 6 -209.5632390 -0.116685E-03 0.220E-02 0.14 1.0 T 7 -209.5632727 -0.337284E-04 0.949E-03 0.14 1.0 T 8 -209.5632831 -0.103857E-04 0.285E-03 0.14 3.2 T 9 -209.5632833 -0.199155E-06 0.224E-03 0.14 4.1 T 10 -209.5632838 -0.462737E-06 0.106E-03 0.14 8.6 T 11 -209.5632839 -0.128750E-06 0.439E-04 0.14 20.8 T 12 -209.5632839 0.138387E-07 0.342E-04 0.14 26.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -206.7844246 Eh change -0.4384944E-03 Eh gradient norm : 0.0075026 Eh/α predicted -0.3655922E-03 ( -16.63%) displ. norm : 0.4954177 α lambda -0.5481981E-03 maximum displ.: 0.2133498 α in ANC's #9, #11, #20, ... * RMSD in coord.: 0.6730035 α energy gain -0.6013117E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9110135579464891E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010085 0.010118 0.010164 0.010316 0.010365 0.010440 0.010536 0.010697 0.010754 0.010827 0.010911 Highest eigenvalues 2.181888 2.207473 2.217881 2.333001 2.347004 2.351538 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -209.5620181 -0.209562E+03 0.964E-02 0.13 0.0 T 2 -209.5582243 0.379378E-02 0.177E-01 0.22 1.0 T 3 -209.4335513 0.124673E+00 0.853E-01 0.02 1.0 T 4 -209.5611816 -0.127630E+00 0.813E-02 0.17 1.0 T 5 -209.5621036 -0.922039E-03 0.407E-02 0.14 1.0 T 6 -209.5618836 0.219958E-03 0.424E-02 0.15 1.0 T 7 -209.5620001 -0.116469E-03 0.317E-02 0.15 1.0 T 8 -209.5621007 -0.100617E-03 0.200E-02 0.14 1.0 T 9 -209.5621356 -0.348783E-04 0.142E-02 0.14 1.0 T 10 -209.5621619 -0.262968E-04 0.728E-03 0.14 1.3 T 11 -209.5621706 -0.866378E-05 0.198E-03 0.14 4.6 T 12 -209.5621711 -0.503995E-06 0.874E-04 0.14 10.4 T 13 -209.5621712 -0.107007E-06 0.305E-04 0.14 29.9 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.7848549 Eh change -0.4303776E-03 Eh gradient norm : 0.0083715 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1386707 α lambda -0.3534956E-03 maximum displ.: 0.0639999 α in ANC's #14, #16, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -209.5641360 -0.209564E+03 0.663E-02 0.14 0.0 T 2 -209.5394300 0.247060E-01 0.381E-01 0.07 1.0 T 3 -209.5605715 -0.211415E-01 0.160E-01 0.21 1.0 T 4 -209.5636896 -0.311816E-02 0.557E-02 0.16 1.0 T 5 -209.5642104 -0.520778E-03 0.160E-02 0.14 1.0 T 6 -209.5642101 0.258567E-06 0.981E-03 0.14 1.0 T 7 -209.5642165 -0.635001E-05 0.603E-03 0.14 1.5 T 8 -209.5642160 0.520580E-06 0.391E-03 0.14 2.3 T 9 -209.5642187 -0.270602E-05 0.878E-04 0.14 10.4 T 10 -209.5642186 0.354039E-07 0.768E-04 0.14 11.9 T 11 -209.5642187 -0.904296E-07 0.281E-04 0.14 32.4 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.7851654 Eh change -0.3104450E-03 Eh gradient norm : 0.0043468 Eh/α predicted -0.1801475E-03 ( -41.97%) displ. norm : 0.6152620 α lambda -0.1229048E-02 maximum displ.: 0.3003718 α in ANC's #14, #16, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -209.5680885 -0.209568E+03 0.172E-01 0.14 0.0 T 2 -209.5622686 0.581990E-02 0.306E-01 0.10 1.0 T 3 -209.5601540 0.211462E-02 0.263E-01 0.36 1.0 T 4 -209.5668495 -0.669550E-02 0.107E-01 0.18 1.0 T 5 -209.5631377 0.371178E-02 0.172E-01 0.10 1.0 T 6 -209.5669095 -0.377175E-02 0.101E-01 0.18 1.0 T 7 -209.5676536 -0.744086E-03 0.690E-02 0.17 1.0 T 8 -209.5681917 -0.538172E-03 0.412E-02 0.15 1.0 T 9 -209.5684873 -0.295536E-03 0.494E-03 0.14 1.8 T 10 -209.5684852 0.206691E-05 0.483E-03 0.14 1.9 T 11 -209.5684885 -0.331084E-05 0.201E-03 0.14 4.6 T 12 -209.5684877 0.810418E-06 0.269E-03 0.14 3.4 T 13 -209.5684888 -0.107922E-05 0.102E-03 0.14 8.9 T 14 -209.5684887 0.562694E-07 0.108E-03 0.14 8.5 T 15 -209.5684889 -0.163101E-06 0.476E-04 0.14 19.2 T 16 -209.5684889 -0.342066E-07 0.157E-04 0.14 58.0 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.079 sec * total energy : -206.7862414 Eh change -0.1076037E-02 Eh gradient norm : 0.0141720 Eh/α predicted -0.8471518E-03 ( -21.27%) displ. norm : 0.8481054 α lambda -0.1604223E-02 maximum displ.: 0.4264209 α in ANC's #14, #16, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -209.5683473 -0.209568E+03 0.226E-01 0.14 0.0 T 2 -209.5680557 0.291692E-03 0.321E-01 0.14 1.0 T 3 -209.5685328 -0.477134E-03 0.853E-02 0.12 1.0 T 4 -209.5631703 0.536248E-02 0.210E-01 0.27 1.0 T 5 -209.5687493 -0.557900E-02 0.629E-02 0.15 1.0 T 6 -209.5679296 0.819729E-03 0.801E-02 0.12 1.0 T 7 -209.5685617 -0.632151E-03 0.549E-02 0.16 1.0 T 8 -209.5690558 -0.494049E-03 0.171E-02 0.14 1.0 T 9 -209.5691011 -0.453144E-04 0.471E-03 0.14 1.9 T 10 -209.5690942 0.688114E-05 0.680E-03 0.14 1.3 T 11 -209.5690987 -0.447148E-05 0.424E-03 0.14 2.2 T 12 -209.5691013 -0.263716E-05 0.146E-03 0.14 6.2 T 13 -209.5691015 -0.196041E-06 0.870E-04 0.14 10.5 T 14 -209.5691016 -0.108999E-06 0.319E-04 0.14 28.6 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.079 sec * total energy : -206.7878130 Eh change -0.1571617E-02 Eh gradient norm : 0.0288368 Eh/α predicted -0.1379057E-02 ( -12.25%) displ. norm : 0.8738322 α lambda -0.2067161E-02 maximum displ.: 0.4463502 α in ANC's #14, #16, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -209.5649451 -0.209565E+03 0.217E-01 0.14 0.0 T 2 -209.5639052 0.103990E-02 0.304E-01 0.16 1.0 T 3 -209.5218564 0.420487E-01 0.500E-01 0.05 1.0 T 4 -209.5645375 -0.426811E-01 0.103E-01 0.18 1.0 T 5 -209.5655289 -0.991420E-03 0.560E-02 0.15 1.0 T 6 -209.5652432 0.285755E-03 0.546E-02 0.16 1.0 T 7 -209.5656596 -0.416385E-03 0.245E-02 0.15 1.0 T 8 -209.5656310 0.285408E-04 0.243E-02 0.15 1.0 T 9 -209.5656999 -0.689291E-04 0.136E-02 0.14 1.0 T 10 -209.5657282 -0.282429E-04 0.484E-03 0.14 1.9 T 11 -209.5657308 -0.262048E-05 0.183E-03 0.14 5.0 T 12 -209.5657314 -0.554696E-06 0.537E-04 0.14 17.0 T 13 -209.5657314 0.171736E-07 0.459E-04 0.14 19.9 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.079 sec * total energy : -206.7895778 Eh change -0.1764775E-02 Eh gradient norm : 0.0389722 Eh/α predicted -0.1822806E-02 ( 3.29%) displ. norm : 0.4563542 α lambda -0.3499019E-02 maximum displ.: 0.2102437 α in ANC's #14, #24, #18, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -209.5634024 -0.209563E+03 0.174E-01 0.12 0.0 T 2 -209.5554476 0.795483E-02 0.271E-01 0.42 1.0 T 3 -209.5304302 0.250174E-01 0.481E-01 0.06 1.0 T 4 -209.5601040 -0.296738E-01 0.163E-01 0.28 1.0 T 5 -209.5631569 -0.305287E-02 0.101E-01 0.18 1.0 T 6 -209.5643566 -0.119973E-02 0.550E-02 0.15 1.0 T 7 -209.5645008 -0.144204E-03 0.188E-02 0.14 1.0 T 8 -209.5644761 0.247374E-04 0.154E-02 0.15 1.0 T 9 -209.5645045 -0.284312E-04 0.436E-03 0.14 2.1 T 10 -209.5645040 0.521029E-06 0.313E-03 0.14 2.9 T 11 -209.5645045 -0.565102E-06 0.186E-03 0.14 4.9 T 12 -209.5645048 -0.228801E-06 0.904E-04 0.14 10.1 T 13 -209.5645048 -0.353940E-07 0.636E-04 0.14 14.4 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.7914395 Eh change -0.1861735E-02 Eh gradient norm : 0.0289306 Eh/α predicted -0.2113892E-02 ( 13.54%) displ. norm : 0.4067985 α lambda -0.2105882E-02 maximum displ.: 0.2013594 α in ANC's #14, #3, #18, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -209.5634623 -0.209563E+03 0.247E-01 0.14 0.0 T 2 -209.5603685 0.309378E-02 0.373E-01 0.20 1.0 T 3 -209.3307483 0.229620E+00 0.115E+00 0.01 1.0 T 4 -209.5623630 -0.231615E+00 0.106E-01 0.19 1.0 T 5 -209.5636858 -0.132279E-02 0.712E-02 0.15 1.0 T 6 -209.5635179 0.167883E-03 0.498E-02 0.16 1.0 T 7 -209.5636186 -0.100736E-03 0.419E-02 0.16 1.0 T 8 -209.5637650 -0.146388E-03 0.303E-02 0.15 1.0 T 9 -209.5638577 -0.927274E-04 0.199E-02 0.15 1.0 T 10 -209.5639008 -0.430385E-04 0.118E-02 0.15 1.0 T 11 -209.5639179 -0.171333E-04 0.659E-03 0.14 1.4 T 12 -209.5639221 -0.421686E-05 0.426E-03 0.14 2.1 T 13 -209.5639252 -0.306451E-05 0.881E-04 0.14 10.4 T 14 -209.5639253 -0.121684E-06 0.240E-04 0.14 38.1 T 15 -209.5639253 -0.667012E-08 0.975E-05 0.14 93.6 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.079 sec * total energy : -206.7930910 Eh change -0.1651416E-02 Eh gradient norm : 0.0208732 Eh/α predicted -0.1227192E-02 ( -25.69%) displ. norm : 0.4014748 α lambda -0.2679409E-02 maximum displ.: 0.1481185 α in ANC's #14, #2, #35, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -209.5737376 -0.209574E+03 0.190E-01 0.14 0.0 T 2 -209.5687709 0.496672E-02 0.327E-01 0.26 1.0 T 3 -209.3989458 0.169825E+00 0.100E+00 0.01 1.0 T 4 -209.5715924 -0.172647E+00 0.128E-01 0.22 1.0 T 5 -209.5737234 -0.213095E-02 0.667E-02 0.16 1.0 T 6 -209.5732073 0.516044E-03 0.730E-02 0.18 1.0 T 7 -209.5734180 -0.210625E-03 0.634E-02 0.17 1.0 T 8 -209.5737480 -0.330055E-03 0.454E-02 0.16 1.0 T 9 -209.5739574 -0.209359E-03 0.296E-02 0.15 1.0 T 10 -209.5740815 -0.124122E-03 0.121E-02 0.15 1.0 T 11 -209.5741026 -0.210624E-04 0.519E-03 0.15 1.8 T 12 -209.5741065 -0.397825E-05 0.202E-03 0.14 4.5 T 13 -209.5741069 -0.324160E-06 0.135E-03 0.14 6.8 T 14 -209.5741071 -0.261980E-06 0.535E-04 0.14 17.1 T 15 -209.5741072 -0.467964E-07 0.140E-04 0.14 65.0 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.079 sec * total energy : -206.7945863 Eh change -0.1495372E-02 Eh gradient norm : 0.0136832 Eh/α predicted -0.1555641E-02 ( 4.03%) displ. norm : 0.6376293 α lambda -0.1447440E-02 maximum displ.: 0.3344795 α in ANC's #14, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -209.5734216 -0.209573E+03 0.138E-01 0.15 0.0 T 2 -209.5726785 0.743076E-03 0.198E-01 0.12 1.0 T 3 -209.5705318 0.214678E-02 0.146E-01 0.24 1.0 T 4 -209.5733219 -0.279011E-02 0.661E-02 0.13 1.0 T 5 -209.5735024 -0.180552E-03 0.386E-02 0.13 1.0 T 6 -209.5732898 0.212650E-03 0.471E-02 0.17 1.0 T 7 -209.5736768 -0.386985E-03 0.661E-03 0.15 1.4 T 8 -209.5736637 0.130258E-04 0.946E-03 0.15 1.0 T 9 -209.5736758 -0.120839E-04 0.325E-03 0.14 2.8 T 10 -209.5736772 -0.136084E-05 0.170E-03 0.14 5.4 T 11 -209.5736774 -0.254494E-06 0.725E-04 0.14 12.6 T 12 -209.5736774 0.426002E-07 0.620E-04 0.15 14.7 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.079 sec * total energy : -206.7954188 Eh change -0.8324475E-03 Eh gradient norm : 0.0101763 Eh/α predicted -0.1017987E-02 ( 22.29%) displ. norm : 0.2735401 α lambda -0.6641759E-03 maximum displ.: 0.1000401 α in ANC's #2, #14, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -209.5763566 -0.209576E+03 0.805E-02 0.13 0.0 T 2 -209.5697564 0.660021E-02 0.269E-01 0.37 1.0 T 3 -209.5757969 -0.604056E-02 0.884E-02 0.19 1.0 T 4 -209.5752512 0.545766E-03 0.969E-02 0.12 1.0 T 5 -209.5763805 -0.112933E-02 0.572E-02 0.17 1.0 T 6 -209.5768914 -0.510896E-03 0.116E-02 0.15 1.0 T 7 -209.5769023 -0.109573E-04 0.708E-03 0.14 1.3 T 8 -209.5769001 0.223641E-05 0.647E-03 0.14 1.4 T 9 -209.5769069 -0.680639E-05 0.218E-03 0.14 4.2 T 10 -209.5769075 -0.572590E-06 0.725E-04 0.14 12.6 T 11 -209.5769072 0.280112E-06 0.136E-03 0.15 6.7 T 12 -209.5769075 -0.326025E-06 0.190E-04 0.14 48.0 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.079 sec * total energy : -206.7959233 Eh change -0.5045350E-03 Eh gradient norm : 0.0068103 Eh/α predicted -0.3569366E-03 ( -29.25%) displ. norm : 0.4095297 α lambda -0.6932175E-03 maximum displ.: 0.1648905 α in ANC's #2, #3, #14, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -209.5768091 -0.209577E+03 0.775E-02 0.13 0.0 T 2 -209.5718825 0.492657E-02 0.220E-01 0.30 1.0 T 3 -209.5767259 -0.484340E-02 0.692E-02 0.13 1.0 T 4 -209.5766664 0.595639E-04 0.563E-02 0.17 1.0 T 5 -209.5726935 0.397288E-02 0.152E-01 0.10 1.0 T 6 -209.5769571 -0.426366E-02 0.260E-02 0.15 1.0 T 7 -209.5770512 -0.940417E-04 0.114E-02 0.15 1.0 T 8 -209.5770676 -0.164259E-04 0.347E-03 0.15 2.6 T 9 -209.5770683 -0.661802E-06 0.169E-03 0.15 5.4 T 10 -209.5770686 -0.277961E-06 0.628E-04 0.14 14.5 T 11 -209.5770685 0.925261E-07 0.818E-04 0.14 11.2 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.7964374 Eh change -0.5140609E-03 Eh gradient norm : 0.0071936 Eh/α predicted -0.4047452E-03 ( -21.27%) displ. norm : 0.4460650 α lambda -0.5267333E-03 maximum displ.: 0.1947201 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -209.5746184 -0.209575E+03 0.777E-02 0.13 0.0 T 2 -209.5683198 0.629860E-02 0.255E-01 0.36 1.0 T 3 -209.5738799 -0.556011E-02 0.877E-02 0.19 1.0 T 4 -209.5729176 0.962278E-03 0.110E-01 0.11 1.0 T 5 -209.5744770 -0.155937E-02 0.668E-02 0.17 1.0 T 6 -209.5749335 -0.456539E-03 0.302E-02 0.16 1.0 T 7 -209.5750541 -0.120585E-03 0.146E-02 0.15 1.0 T 8 -209.5750880 -0.338781E-04 0.262E-03 0.14 3.5 T 9 -209.5750877 0.248582E-06 0.168E-03 0.14 5.4 T 10 -209.5750881 -0.321747E-06 0.638E-04 0.14 14.3 T 11 -209.5750879 0.190164E-06 0.111E-03 0.14 8.2 T 12 -209.5750880 -0.184114E-06 0.443E-04 0.14 20.6 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -206.7968476 Eh change -0.4102416E-03 Eh gradient norm : 0.0080561 Eh/α predicted -0.3157722E-03 ( -23.03%) displ. norm : 0.4574836 α lambda -0.4767134E-03 maximum displ.: 0.2121243 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -209.5735632 -0.209574E+03 0.654E-02 0.13 0.0 T 2 -209.5692723 0.429087E-02 0.190E-01 0.27 1.0 T 3 -209.5736736 -0.440125E-02 0.426E-02 0.14 1.0 T 4 -209.5736055 0.680231E-04 0.429E-02 0.14 1.0 T 5 -209.5734050 0.200534E-03 0.429E-02 0.16 1.0 T 6 -209.5737104 -0.305389E-03 0.127E-02 0.14 1.0 T 7 -209.5737249 -0.144988E-04 0.775E-03 0.15 1.2 T 8 -209.5737334 -0.848176E-05 0.210E-03 0.14 4.3 T 9 -209.5737339 -0.521091E-06 0.799E-04 0.14 11.4 T 10 -209.5737339 -0.406457E-07 0.434E-04 0.14 21.0 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -206.7972169 Eh change -0.3693167E-03 Eh gradient norm : 0.0075483 Eh/α predicted -0.2882461E-03 ( -21.95%) displ. norm : 0.4352275 α lambda -0.3895484E-03 maximum displ.: 0.2171819 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -209.5736948 -0.209574E+03 0.659E-02 0.13 0.0 T 2 -209.5683753 0.531949E-02 0.215E-01 0.31 1.0 T 3 -209.5736325 -0.525721E-02 0.541E-02 0.16 1.0 T 4 -209.5701269 0.350562E-02 0.143E-01 0.10 1.0 T 5 -209.5733013 -0.317439E-02 0.684E-02 0.17 1.0 T 6 -209.5737841 -0.482801E-03 0.331E-02 0.16 1.0 T 7 -209.5738964 -0.112297E-03 0.205E-02 0.15 1.0 T 8 -209.5739599 -0.634700E-04 0.822E-03 0.15 1.1 T 9 -209.5739710 -0.111037E-04 0.136E-03 0.14 6.7 T 10 -209.5739707 0.241798E-06 0.156E-03 0.14 5.9 T 11 -209.5739711 -0.385812E-06 0.373E-04 0.14 24.5 T 12 -209.5739710 0.544094E-07 0.614E-04 0.14 14.9 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.079 sec * total energy : -206.7975085 Eh change -0.2915345E-03 Eh gradient norm : 0.0055230 Eh/α predicted -0.2316723E-03 ( -20.53%) displ. norm : 0.3710656 α lambda -0.2728972E-03 maximum displ.: 0.1985977 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -209.5752464 -0.209575E+03 0.520E-02 0.14 0.0 T 2 -209.5721618 0.308464E-02 0.151E-01 0.23 1.0 T 3 -209.5747222 -0.256042E-02 0.663E-02 0.13 1.0 T 4 -209.5747779 -0.556869E-04 0.631E-02 0.17 1.0 T 5 -209.5752562 -0.478292E-03 0.215E-02 0.14 1.0 T 6 -209.5752431 0.130990E-04 0.216E-02 0.15 1.0 T 7 -209.5753246 -0.815870E-04 0.574E-03 0.14 1.6 T 8 -209.5753291 -0.446433E-05 0.132E-03 0.14 6.9 T 9 -209.5753291 0.138634E-07 0.775E-04 0.14 11.8 T 10 -209.5753291 -0.338626E-07 0.372E-04 0.14 24.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -206.7977071 Eh change -0.1986815E-03 Eh gradient norm : 0.0043617 Eh/α predicted -0.1552403E-03 ( -21.86%) displ. norm : 0.3149263 α lambda -0.1931494E-03 maximum displ.: 0.1804763 α in ANC's #2, #3, #15, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -209.5770139 -0.209577E+03 0.544E-02 0.13 0.0 T 2 -209.5718619 0.515200E-02 0.203E-01 0.29 1.0 T 3 -209.5770206 -0.515868E-02 0.441E-02 0.16 1.0 T 4 -209.5759054 0.111516E-02 0.847E-02 0.12 1.0 T 5 -209.5768167 -0.911255E-03 0.530E-02 0.16 1.0 T 6 -209.5771951 -0.378404E-03 0.171E-02 0.15 1.0 T 7 -209.5772304 -0.353183E-04 0.719E-03 0.14 1.3 T 8 -209.5772382 -0.779412E-05 0.193E-03 0.14 4.7 T 9 -209.5772384 -0.190852E-06 0.124E-03 0.14 7.4 T 10 -209.5772386 -0.207421E-06 0.318E-04 0.14 28.7 T 11 -209.5772385 0.761563E-07 0.674E-04 0.14 13.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -206.7978477 Eh change -0.1405241E-03 Eh gradient norm : 0.0041197 Eh/α predicted -0.1061573E-03 ( -24.46%) displ. norm : 0.2724226 α lambda -0.1442779E-03 maximum displ.: 0.1638921 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -209.5780278 -0.209578E+03 0.410E-02 0.14 0.0 T 2 -209.5750550 0.297280E-02 0.145E-01 0.22 1.0 T 3 -209.5776962 -0.264118E-02 0.546E-02 0.13 1.0 T 4 -209.5779038 -0.207613E-03 0.384E-02 0.15 1.0 T 5 -209.5778427 0.611509E-04 0.367E-02 0.13 1.0 T 6 -209.5780654 -0.222689E-03 0.128E-02 0.15 1.0 T 7 -209.5780924 -0.270475E-04 0.306E-03 0.14 3.0 T 8 -209.5780931 -0.672207E-06 0.121E-03 0.14 7.5 T 9 -209.5780932 -0.107029E-06 0.573E-04 0.14 15.9 T 10 -209.5780932 -0.231960E-07 0.316E-04 0.14 28.8 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -206.7979544 Eh change -0.1067659E-03 Eh gradient norm : 0.0036109 Eh/α predicted -0.7749696E-04 ( -27.41%) displ. norm : 0.2424394 α lambda -0.1131242E-03 maximum displ.: 0.1512693 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -209.5783134 -0.209578E+03 0.344E-02 0.14 0.0 T 2 -209.5755093 0.280410E-02 0.139E-01 0.21 1.0 T 3 -209.5781474 -0.263806E-02 0.426E-02 0.13 1.0 T 4 -209.5783014 -0.153994E-03 0.248E-02 0.15 1.0 T 5 -209.5781299 0.171522E-03 0.356E-02 0.13 1.0 T 6 -209.5783573 -0.227414E-03 0.843E-03 0.14 1.1 T 7 -209.5783686 -0.113281E-04 0.182E-03 0.14 5.0 T 8 -209.5783686 -0.263938E-07 0.961E-04 0.14 9.5 T 9 -209.5783687 -0.851243E-07 0.384E-04 0.14 23.8 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -206.7980431 Eh change -0.8863237E-04 Eh gradient norm : 0.0032362 Eh/α predicted -0.5989048E-04 ( -32.43%) displ. norm : 0.2471492 α lambda -0.1134744E-03 maximum displ.: 0.1536779 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -209.5780144 -0.209578E+03 0.275E-02 0.14 0.0 T 2 -209.5776073 0.407153E-03 0.573E-02 0.16 1.0 T 3 -209.5758460 0.176125E-02 0.112E-01 0.11 1.0 T 4 -209.5779673 -0.212128E-02 0.218E-02 0.15 1.0 T 5 -209.5780164 -0.490934E-04 0.823E-03 0.14 1.1 T 6 -209.5780106 0.577952E-05 0.748E-03 0.14 1.2 T 7 -209.5780193 -0.866462E-05 0.295E-03 0.14 3.1 T 8 -209.5780201 -0.882656E-06 0.155E-03 0.14 5.9 T 9 -209.5780205 -0.307903E-06 0.678E-04 0.14 13.5 T 10 -209.5780205 -0.681088E-07 0.205E-04 0.14 44.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -206.7981362 Eh change -0.9313938E-04 Eh gradient norm : 0.0032222 Eh/α predicted -0.6020742E-04 ( -35.36%) displ. norm : 0.3137662 α lambda -0.1402874E-03 maximum displ.: 0.1919492 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -209.5769726 -0.209577E+03 0.332E-02 0.14 0.0 T 2 -209.5742839 0.268867E-02 0.126E-01 0.11 1.0 T 3 -209.5763948 -0.211085E-02 0.650E-02 0.17 1.0 T 4 -209.5769696 -0.574872E-03 0.199E-02 0.15 1.0 T 5 -209.5769517 0.179326E-04 0.166E-02 0.14 1.0 T 6 -209.5769798 -0.280797E-04 0.667E-03 0.14 1.4 T 7 -209.5769864 -0.656857E-05 0.256E-03 0.14 3.6 T 8 -209.5769869 -0.588442E-06 0.119E-03 0.14 7.7 T 9 -209.5769871 -0.125087E-06 0.700E-04 0.14 13.0 T 10 -209.5769871 -0.699773E-07 0.209E-04 0.14 43.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -206.7982525 Eh change -0.1163219E-03 Eh gradient norm : 0.0039187 Eh/α predicted -0.7705438E-04 ( -33.76%) displ. norm : 0.3888427 α lambda -0.1660278E-03 maximum displ.: 0.2350621 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -209.5761157 -0.209576E+03 0.436E-02 0.15 0.0 T 2 -209.5457262 0.303895E-01 0.412E-01 0.06 1.0 T 3 -209.5759872 -0.302609E-01 0.480E-02 0.16 1.0 T 4 -209.5761572 -0.170004E-03 0.248E-02 0.15 1.0 T 5 -209.5761776 -0.203971E-04 0.137E-02 0.14 1.0 T 6 -209.5761762 0.136794E-05 0.678E-03 0.14 1.3 T 7 -209.5761832 -0.705298E-05 0.309E-03 0.14 3.0 T 8 -209.5761834 -0.177576E-06 0.201E-03 0.14 4.5 T 9 -209.5761837 -0.234328E-06 0.154E-03 0.14 5.9 T 10 -209.5761840 -0.394518E-06 0.395E-04 0.14 23.1 T 11 -209.5761841 -0.108929E-07 0.222E-04 0.14 41.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -206.7983926 Eh change -0.1400666E-03 Eh gradient norm : 0.0046738 Eh/α predicted -0.9557054E-04 ( -31.77%) displ. norm : 0.4964314 α lambda -0.2048013E-03 maximum displ.: 0.3052301 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -209.5742236 -0.209574E+03 0.582E-02 0.16 0.0 T 2 -209.4598669 0.114357E+00 0.799E-01 0.02 1.0 T 3 -209.5740715 -0.114205E+00 0.615E-02 0.16 1.0 T 4 -209.5743008 -0.229263E-03 0.342E-02 0.15 1.0 T 5 -209.5743749 -0.741607E-04 0.180E-02 0.14 1.0 T 6 -209.5743580 0.169677E-04 0.110E-02 0.15 1.0 T 7 -209.5743744 -0.164288E-04 0.607E-03 0.15 1.5 T 8 -209.5743749 -0.463317E-06 0.477E-03 0.15 1.9 T 9 -209.5743763 -0.147663E-05 0.368E-03 0.14 2.5 T 10 -209.5743783 -0.193422E-05 0.164E-03 0.14 5.6 T 11 -209.5743785 -0.229040E-06 0.116E-03 0.14 7.9 T 12 -209.5743787 -0.175479E-06 0.580E-04 0.14 15.7 T 13 -209.5743787 -0.492697E-07 0.256E-04 0.14 35.7 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.079 sec * total energy : -206.7985638 Eh change -0.1712098E-03 Eh gradient norm : 0.0053816 Eh/α predicted -0.1276399E-03 ( -25.45%) displ. norm : 0.5904704 α lambda -0.2508646E-03 maximum displ.: 0.3636322 α in ANC's #2, #1, #9, ... * RMSD in coord.: 0.6377750 α energy gain -0.1413925E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9174498950154923E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010084 0.010174 0.010206 0.010290 0.010371 0.010396 0.010581 0.010680 0.010797 0.010894 0.010964 Highest eigenvalues 2.183351 2.195892 2.215994 2.335063 2.345153 2.355450 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -209.5747366 -0.209575E+03 0.690E-02 0.16 0.0 T 2 -209.3781933 0.196543E+00 0.105E+00 0.00 1.0 T 3 -209.5745852 -0.196392E+00 0.710E-02 0.16 1.0 T 4 -209.5748426 -0.257456E-03 0.415E-02 0.16 1.0 T 5 -209.5749512 -0.108548E-03 0.209E-02 0.15 1.0 T 6 -209.5749269 0.242201E-04 0.138E-02 0.15 1.0 T 7 -209.5749512 -0.242272E-04 0.809E-03 0.15 1.1 T 8 -209.5749518 -0.619431E-06 0.668E-03 0.15 1.4 T 9 -209.5749545 -0.273563E-05 0.527E-03 0.15 1.7 T 10 -209.5749582 -0.371108E-05 0.263E-03 0.15 3.5 T 11 -209.5749588 -0.571730E-06 0.192E-03 0.15 4.8 T 12 -209.5749592 -0.437015E-06 0.108E-03 0.14 8.5 T 13 -209.5749594 -0.165062E-06 0.504E-04 0.14 18.1 T 14 -209.5749594 -0.314071E-07 0.261E-04 0.14 34.9 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.079 sec * total energy : -206.7987679 Eh change -0.2040696E-03 Eh gradient norm : 0.0053759 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0649742 α lambda -0.1116580E-03 maximum displ.: 0.0201104 α in ANC's #17, #26, #2, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -209.5777606 -0.209578E+03 0.121E-02 0.14 0.0 T 2 -209.5777546 0.594461E-05 0.108E-02 0.15 1.0 T 3 -209.5774375 0.317102E-03 0.439E-02 0.13 1.0 T 4 -209.5777341 -0.296540E-03 0.139E-02 0.15 1.0 T 5 -209.5777596 -0.255486E-04 0.426E-03 0.14 2.1 T 6 -209.5777616 -0.200999E-05 0.969E-04 0.14 9.4 T 7 -209.5777617 -0.195676E-07 0.406E-04 0.14 22.5 T 8 -209.5777617 -0.890518E-08 0.261E-04 0.14 35.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -206.7988611 Eh change -0.9318342E-04 Eh gradient norm : 0.0026270 Eh/α predicted -0.5702132E-04 ( -38.81%) displ. norm : 0.2116818 α lambda -0.2284764E-03 maximum displ.: 0.0725961 α in ANC's #17, #2, #26, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -209.5816557 -0.209582E+03 0.328E-02 0.14 0.0 T 2 -209.5799088 0.174686E-02 0.106E-01 0.20 1.0 T 3 -209.5815027 -0.159388E-02 0.393E-02 0.13 1.0 T 4 -209.5816836 -0.180915E-03 0.182E-02 0.15 1.0 T 5 -209.5816486 0.350581E-04 0.162E-02 0.14 1.0 T 6 -209.5816736 -0.250447E-04 0.882E-03 0.15 1.0 T 7 -209.5816878 -0.142178E-04 0.155E-03 0.14 5.9 T 8 -209.5816878 0.503558E-07 0.120E-03 0.14 7.6 T 9 -209.5816879 -0.180145E-06 0.467E-04 0.14 19.5 T 10 -209.5816879 0.299699E-07 0.464E-04 0.14 19.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -206.7990232 Eh change -0.1621590E-03 Eh gradient norm : 0.0038375 Eh/α predicted -0.1193591E-03 ( -26.39%) displ. norm : 0.2762211 α lambda -0.1870230E-03 maximum displ.: 0.0980290 α in ANC's #17, #2, #26, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -209.5822502 -0.209582E+03 0.400E-02 0.14 0.0 T 2 -209.5793108 0.293937E-02 0.139E-01 0.22 1.0 T 3 -209.5822637 -0.295292E-02 0.325E-02 0.14 1.0 T 4 -209.5822594 0.427087E-05 0.255E-02 0.14 1.0 T 5 -209.5822654 -0.598215E-05 0.180E-02 0.15 1.0 T 6 -209.5823158 -0.503522E-04 0.441E-03 0.14 2.1 T 7 -209.5823111 0.467717E-05 0.605E-03 0.15 1.5 T 8 -209.5823173 -0.621136E-05 0.996E-04 0.14 9.2 T 9 -209.5823174 -0.107544E-06 0.542E-04 0.14 16.8 T 10 -209.5823174 0.966921E-08 0.341E-04 0.14 26.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -206.7991824 Eh change -0.1591759E-03 Eh gradient norm : 0.0062849 Eh/α predicted -0.1006520E-03 ( -36.77%) displ. norm : 0.6094029 α lambda -0.4043707E-03 maximum displ.: 0.2152602 α in ANC's #17, #2, #37, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -209.5784084 -0.209578E+03 0.872E-02 0.13 0.0 T 2 -209.5721948 0.621363E-02 0.226E-01 0.33 1.0 T 3 -209.5786034 -0.640863E-02 0.682E-02 0.15 1.0 T 4 -209.5732186 0.538485E-02 0.174E-01 0.10 1.0 T 5 -209.5770757 -0.385711E-02 0.105E-01 0.19 1.0 T 6 -209.5777423 -0.666586E-03 0.768E-02 0.18 1.0 T 7 -209.5781484 -0.406148E-03 0.594E-02 0.17 1.0 T 8 -209.5784571 -0.308724E-03 0.424E-02 0.16 1.0 T 9 -209.5787569 -0.299788E-03 0.109E-02 0.15 1.0 T 10 -209.5787751 -0.181643E-04 0.313E-03 0.14 2.9 T 11 -209.5787756 -0.557076E-06 0.258E-03 0.14 3.5 T 12 -209.5787767 -0.103674E-05 0.800E-04 0.14 11.4 T 13 -209.5787766 0.513843E-07 0.959E-04 0.14 9.5 T 14 -209.5787767 -0.937764E-07 0.611E-04 0.14 14.9 T SCC iter. ... 0 min, 0.286 sec gradient ... 0 min, 0.079 sec * total energy : -206.7995063 Eh change -0.3239465E-03 Eh gradient norm : 0.0103206 Eh/α predicted -0.2772853E-03 ( -14.40%) displ. norm : 0.5290376 α lambda -0.4025406E-03 maximum displ.: 0.1816752 α in ANC's #17, #2, #30, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -209.5731709 -0.209573E+03 0.709E-02 0.13 0.0 T 2 -209.5678513 0.531954E-02 0.199E-01 0.28 1.0 T 3 -209.5732488 -0.539749E-02 0.626E-02 0.13 1.0 T 4 -209.5732258 0.230100E-04 0.400E-02 0.13 1.0 T 5 -209.5728223 0.403560E-03 0.566E-02 0.16 1.0 T 6 -209.5733818 -0.559521E-03 0.968E-03 0.14 1.0 T 7 -209.5733484 0.333477E-04 0.145E-02 0.15 1.0 T 8 -209.5733780 -0.295231E-04 0.565E-03 0.14 1.6 T 9 -209.5733829 -0.492717E-05 0.205E-03 0.14 4.5 T 10 -209.5733830 -0.703685E-07 0.180E-03 0.14 5.1 T 11 -209.5733833 -0.321384E-06 0.114E-03 0.14 8.0 T 12 -209.5733835 -0.186431E-06 0.524E-04 0.14 17.4 T 13 -209.5733835 -0.185305E-07 0.406E-04 0.14 22.5 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.7998005 Eh change -0.2941209E-03 Eh gradient norm : 0.0147862 Eh/α predicted -0.2576146E-03 ( -12.41%) displ. norm : 0.3501753 α lambda -0.7594502E-03 maximum displ.: 0.1223177 α in ANC's #30, #2, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -209.5711545 -0.209571E+03 0.458E-02 0.14 0.0 T 2 -209.5696874 0.146712E-02 0.102E-01 0.18 1.0 T 3 -209.5647695 0.491788E-02 0.193E-01 0.10 1.0 T 4 -209.5709884 -0.621886E-02 0.401E-02 0.15 1.0 T 5 -209.5711566 -0.168275E-03 0.199E-02 0.14 1.0 T 6 -209.5711120 0.446340E-04 0.204E-02 0.15 1.0 T 7 -209.5711715 -0.594860E-04 0.919E-03 0.14 1.0 T 8 -209.5711819 -0.104041E-04 0.403E-03 0.14 2.3 T 9 -209.5711842 -0.227315E-05 0.131E-03 0.14 7.0 T 10 -209.5711845 -0.281348E-06 0.281E-04 0.14 32.5 T 11 -209.5711845 -0.752436E-09 0.987E-05 0.14 92.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -206.8004011 Eh change -0.6006529E-03 Eh gradient norm : 0.0133474 Eh/α predicted -0.4262905E-03 ( -29.03%) displ. norm : 0.4096255 α lambda -0.1076519E-02 maximum displ.: 0.1393970 α in ANC's #30, #9, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -209.5724749 -0.209572E+03 0.598E-02 0.15 0.0 T 2 -209.4720602 0.100415E+00 0.748E-01 0.03 1.0 T 3 -209.5725241 -0.100464E+00 0.488E-02 0.15 1.0 T 4 -209.5726109 -0.868578E-04 0.375E-02 0.14 1.0 T 5 -209.5726097 0.119691E-05 0.180E-02 0.14 1.0 T 6 -209.5726102 -0.496395E-06 0.110E-02 0.15 1.0 T 7 -209.5726293 -0.190325E-04 0.313E-03 0.14 2.9 T 8 -209.5726291 0.218141E-06 0.278E-03 0.14 3.3 T 9 -209.5726288 0.296311E-06 0.271E-03 0.14 3.4 T 10 -209.5726297 -0.935180E-06 0.146E-03 0.14 6.3 T 11 -209.5726299 -0.172548E-06 0.989E-04 0.14 9.2 T 12 -209.5726300 -0.118373E-06 0.553E-04 0.14 16.5 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -206.8012303 Eh change -0.8292280E-03 Eh gradient norm : 0.0144379 Eh/α predicted -0.6285761E-03 ( -24.20%) displ. norm : 0.6662271 α lambda -0.1190658E-02 maximum displ.: 0.2257226 α in ANC's #9, #30, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -209.5693964 -0.209569E+03 0.808E-02 0.15 0.0 T 2 -209.4819052 0.874912E-01 0.701E-01 0.03 1.0 T 3 -209.5686432 -0.867380E-01 0.977E-02 0.17 1.0 T 4 -209.5694618 -0.818553E-03 0.507E-02 0.15 1.0 T 5 -209.5694534 0.835923E-05 0.346E-02 0.14 1.0 T 6 -209.5694822 -0.288493E-04 0.193E-02 0.15 1.0 T 7 -209.5695205 -0.382432E-04 0.126E-02 0.15 1.0 T 8 -209.5695300 -0.952805E-05 0.985E-03 0.15 1.0 T 9 -209.5695389 -0.884036E-05 0.671E-03 0.15 1.4 T 10 -209.5695458 -0.690120E-05 0.245E-03 0.14 3.7 T 11 -209.5695465 -0.710861E-06 0.131E-03 0.14 6.9 T 12 -209.5695467 -0.239295E-06 0.612E-04 0.14 14.9 T 13 -209.5695468 -0.651875E-07 0.108E-04 0.14 84.1 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.079 sec * total energy : -206.8021761 Eh change -0.9457171E-03 Eh gradient norm : 0.0222947 Eh/α predicted -0.8595725E-03 ( -9.11%) displ. norm : 0.6255985 α lambda -0.2314807E-02 maximum displ.: 0.1704214 α in ANC's #9, #24, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -209.5819473 -0.209582E+03 0.127E-01 0.18 0.0 T 2 -208.8438469 0.738100E+00 0.205E+00 0.13 1.0 T 3 -209.5819314 -0.738084E+00 0.113E-01 0.18 1.0 T 4 -209.5824980 -0.566648E-03 0.726E-02 0.16 1.0 T 5 -209.5827377 -0.239677E-03 0.411E-02 0.14 1.0 T 6 -209.5827543 -0.166383E-04 0.152E-02 0.15 1.0 T 7 -209.5827763 -0.219231E-04 0.894E-03 0.15 1.0 T 8 -209.5827789 -0.264832E-05 0.786E-03 0.15 1.2 T 9 -209.5827828 -0.393809E-05 0.617E-03 0.15 1.5 T 10 -209.5827856 -0.271260E-05 0.459E-03 0.15 2.0 T 11 -209.5827874 -0.180414E-05 0.329E-03 0.15 2.8 T 12 -209.5827886 -0.119406E-05 0.207E-03 0.15 4.4 T 13 -209.5827890 -0.486622E-06 0.124E-03 0.15 7.4 T 14 -209.5827893 -0.210007E-06 0.594E-04 0.15 15.4 T 15 -209.5827893 -0.550730E-07 0.218E-04 0.15 41.8 T SCC iter. ... 0 min, 0.305 sec gradient ... 0 min, 0.079 sec * total energy : -206.8034863 Eh change -0.1310273E-02 Eh gradient norm : 0.0187204 Eh/α predicted -0.1610388E-02 ( 22.90%) displ. norm : 0.6400732 α lambda -0.1814092E-02 maximum displ.: 0.2131111 α in ANC's #9, #37, #30, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -209.5789305 -0.209579E+03 0.812E-02 0.15 0.0 T 2 -209.5518369 0.270935E-01 0.397E-01 0.07 1.0 T 3 -209.5769447 -0.251077E-01 0.126E-01 0.21 1.0 T 4 -209.5786881 -0.174342E-02 0.595E-02 0.17 1.0 T 5 -209.5789352 -0.247159E-03 0.352E-02 0.14 1.0 T 6 -209.5788846 0.506431E-04 0.277E-02 0.16 1.0 T 7 -209.5789841 -0.995264E-04 0.148E-02 0.15 1.0 T 8 -209.5790087 -0.246097E-04 0.786E-03 0.15 1.2 T 9 -209.5790180 -0.930855E-05 0.223E-03 0.15 4.1 T 10 -209.5790188 -0.787827E-06 0.560E-04 0.15 16.3 T 11 -209.5790189 -0.392093E-07 0.220E-04 0.15 41.6 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.8048462 Eh change -0.1359882E-02 Eh gradient norm : 0.0216205 Eh/α predicted -0.1278659E-02 ( -5.97%) displ. norm : 0.4267535 α lambda -0.2483336E-02 maximum displ.: 0.1106567 α in ANC's #37, #24, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -209.5848390 -0.209585E+03 0.102E-01 0.13 0.0 T 2 -209.5792705 0.556846E-02 0.224E-01 0.34 1.0 T 3 -209.5849796 -0.570907E-02 0.959E-02 0.13 1.0 T 4 -209.5852484 -0.268775E-03 0.349E-02 0.14 1.0 T 5 -209.5840732 0.117518E-02 0.831E-02 0.19 1.0 T 6 -209.5853065 -0.123334E-02 0.149E-02 0.14 1.0 T 7 -209.5853294 -0.228090E-04 0.783E-03 0.14 1.2 T 8 -209.5853306 -0.122364E-05 0.557E-03 0.14 1.6 T 9 -209.5853325 -0.194517E-05 0.407E-03 0.15 2.2 T 10 -209.5853345 -0.201320E-05 0.202E-03 0.15 4.5 T 11 -209.5853350 -0.486908E-06 0.922E-04 0.14 9.9 T 12 -209.5853350 0.573693E-07 0.101E-03 0.14 9.1 T 13 -209.5853351 -0.145377E-06 0.432E-04 0.14 21.1 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.079 sec * total energy : -206.8062748 Eh change -0.1428552E-02 Eh gradient norm : 0.0204269 Eh/α predicted -0.1467811E-02 ( 2.75%) displ. norm : 0.5545066 α lambda -0.1622130E-02 maximum displ.: 0.1706562 α in ANC's #9, #7, #24, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -209.5792059 -0.209579E+03 0.807E-02 0.14 0.0 T 2 -209.5760338 0.317208E-02 0.162E-01 0.23 1.0 T 3 -209.5610633 0.149706E-01 0.325E-01 0.08 1.0 T 4 -209.5781357 -0.170724E-01 0.870E-02 0.19 1.0 T 5 -209.5792819 -0.114623E-02 0.321E-02 0.15 1.0 T 6 -209.5790248 0.257122E-03 0.407E-02 0.16 1.0 T 7 -209.5791745 -0.149717E-03 0.275E-02 0.16 1.0 T 8 -209.5792939 -0.119344E-03 0.869E-03 0.15 1.1 T 9 -209.5793057 -0.118817E-04 0.173E-03 0.14 5.3 T 10 -209.5793059 -0.200772E-06 0.514E-04 0.14 17.8 T 11 -209.5793060 -0.171727E-08 0.263E-04 0.14 34.7 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -206.8071578 Eh change -0.8830596E-03 Eh gradient norm : 0.0237614 Eh/α predicted -0.1060455E-02 ( 20.09%) displ. norm : 0.3729492 α lambda -0.1975251E-02 maximum displ.: 0.1091506 α in ANC's #7, #12, #14, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -209.5831331 -0.209583E+03 0.673E-02 0.14 0.0 T 2 -209.5812169 0.191617E-02 0.126E-01 0.20 1.0 T 3 -209.5588559 0.223611E-01 0.370E-01 0.07 1.0 T 4 -209.5825627 -0.237068E-01 0.632E-02 0.17 1.0 T 5 -209.5831753 -0.612644E-03 0.263E-02 0.15 1.0 T 6 -209.5830104 0.164884E-03 0.322E-02 0.16 1.0 T 7 -209.5831089 -0.984406E-04 0.218E-02 0.15 1.0 T 8 -209.5831710 -0.621845E-04 0.103E-02 0.15 1.0 T 9 -209.5831870 -0.159834E-04 0.366E-03 0.15 2.5 T 10 -209.5831893 -0.224033E-05 0.870E-04 0.14 10.5 T 11 -209.5831893 -0.501275E-07 0.587E-04 0.14 15.5 T 12 -209.5831894 -0.349117E-07 0.317E-04 0.14 28.8 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.079 sec * total energy : -206.8084688 Eh change -0.1310973E-02 Eh gradient norm : 0.0130083 Eh/α predicted -0.1124996E-02 ( -14.19%) displ. norm : 0.6752608 α lambda -0.1676942E-02 maximum displ.: 0.2278384 α in ANC's #9, #7, #24, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -209.5795360 -0.209580E+03 0.873E-02 0.16 0.0 T 2 -209.2506107 0.328925E+00 0.136E+00 0.03 1.0 T 3 -209.5795785 -0.328968E+00 0.730E-02 0.16 1.0 T 4 -209.5798459 -0.267468E-03 0.417E-02 0.15 1.0 T 5 -209.5798077 0.381820E-04 0.306E-02 0.15 1.0 T 6 -209.5798119 -0.412078E-05 0.170E-02 0.15 1.0 T 7 -209.5798549 -0.430525E-04 0.563E-03 0.15 1.6 T 8 -209.5798511 0.381246E-05 0.677E-03 0.15 1.3 T 9 -209.5798546 -0.345757E-05 0.516E-03 0.15 1.8 T 10 -209.5798576 -0.300074E-05 0.311E-03 0.15 2.9 T 11 -209.5798582 -0.611791E-06 0.241E-03 0.15 3.8 T 12 -209.5798586 -0.435004E-06 0.184E-03 0.15 5.0 T 13 -209.5798591 -0.468408E-06 0.875E-04 0.14 10.4 T 14 -209.5798592 -0.849885E-07 0.530E-04 0.14 17.2 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.079 sec * total energy : -206.8093847 Eh change -0.9159225E-03 Eh gradient norm : 0.0174346 Eh/α predicted -0.1220802E-02 ( 33.29%) displ. norm : 0.3742510 α lambda -0.1535265E-02 maximum displ.: 0.1174457 α in ANC's #7, #12, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -209.5898874 -0.209590E+03 0.708E-02 0.16 0.0 T 2 -209.4159320 0.173955E+00 0.986E-01 0.01 1.0 T 3 -209.5899557 -0.174024E+00 0.642E-02 0.16 1.0 T 4 -209.5900978 -0.142179E-03 0.344E-02 0.14 1.0 T 5 -209.5900794 0.184266E-04 0.216E-02 0.15 1.0 T 6 -209.5900980 -0.186232E-04 0.675E-03 0.15 1.4 T 7 -209.5901024 -0.434821E-05 0.191E-03 0.15 4.8 T 8 -209.5901008 0.158906E-05 0.320E-03 0.15 2.9 T 9 -209.5901021 -0.125657E-05 0.190E-03 0.15 4.8 T 10 -209.5901024 -0.300632E-06 0.127E-03 0.15 7.2 T 11 -209.5901025 -0.132441E-06 0.894E-04 0.15 10.2 T 12 -209.5901026 -0.789812E-07 0.601E-04 0.15 15.2 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.079 sec * total energy : -206.8101489 Eh change -0.7641713E-03 Eh gradient norm : 0.0161950 Eh/α predicted -0.8751502E-03 ( 14.52%) displ. norm : 0.4905240 α lambda -0.1156775E-02 maximum displ.: 0.1559087 α in ANC's #9, #7, #12, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -209.5883610 -0.209588E+03 0.616E-02 0.14 0.0 T 2 -209.5866630 0.169791E-02 0.118E-01 0.20 1.0 T 3 -209.5743302 0.123328E-01 0.283E-01 0.08 1.0 T 4 -209.5878496 -0.135194E-01 0.602E-02 0.17 1.0 T 5 -209.5883913 -0.541712E-03 0.228E-02 0.14 1.0 T 6 -209.5882953 0.960121E-04 0.247E-02 0.15 1.0 T 7 -209.5883579 -0.626196E-04 0.160E-02 0.15 1.0 T 8 -209.5883964 -0.384510E-04 0.617E-03 0.15 1.5 T 9 -209.5884021 -0.575165E-05 0.152E-03 0.15 6.0 T 10 -209.5884025 -0.332233E-06 0.495E-04 0.15 18.4 T 11 -209.5884025 -0.246679E-07 0.165E-04 0.14 55.3 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.8107492 Eh change -0.6003215E-03 Eh gradient norm : 0.0148048 Eh/α predicted -0.7175557E-03 ( 19.53%) displ. norm : 0.2836426 α lambda -0.6582486E-03 maximum displ.: 0.0981338 α in ANC's #9, #12, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -209.5914647 -0.209591E+03 0.367E-02 0.14 0.0 T 2 -209.5911838 0.280926E-03 0.523E-02 0.16 1.0 T 3 -209.5873350 0.384880E-02 0.154E-01 0.10 1.0 T 4 -209.5912030 -0.386795E-02 0.420E-02 0.16 1.0 T 5 -209.5914699 -0.266961E-03 0.902E-03 0.14 1.0 T 6 -209.5914634 0.652606E-05 0.777E-03 0.15 1.2 T 7 -209.5914704 -0.704888E-05 0.404E-03 0.15 2.3 T 8 -209.5914719 -0.141810E-05 0.259E-03 0.15 3.5 T 9 -209.5914729 -0.109652E-05 0.238E-04 0.15 38.3 T 10 -209.5914729 0.503186E-08 0.224E-04 0.15 40.7 T 11 -209.5914729 -0.503891E-08 0.100E-04 0.15 91.0 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.8112120 Eh change -0.4627429E-03 Eh gradient norm : 0.0077364 Eh/α predicted -0.3556047E-03 ( -23.15%) displ. norm : 0.3979378 α lambda -0.5542057E-03 maximum displ.: 0.1450507 α in ANC's #9, #12, #7, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -209.5931313 -0.209593E+03 0.640E-02 0.16 0.0 T 2 -209.3650090 0.228122E+00 0.113E+00 0.01 1.0 T 3 -209.5929968 -0.227988E+00 0.623E-02 0.17 1.0 T 4 -209.5932745 -0.277714E-03 0.343E-02 0.16 1.0 T 5 -209.5933149 -0.404621E-04 0.254E-02 0.15 1.0 T 6 -209.5933403 -0.253402E-04 0.144E-02 0.15 1.0 T 7 -209.5933599 -0.196295E-04 0.892E-03 0.15 1.0 T 8 -209.5933642 -0.429809E-05 0.733E-03 0.15 1.2 T 9 -209.5933691 -0.492129E-05 0.501E-03 0.15 1.8 T 10 -209.5933717 -0.254614E-05 0.333E-03 0.15 2.7 T 11 -209.5933724 -0.760922E-06 0.255E-03 0.15 3.6 T 12 -209.5933733 -0.887931E-06 0.122E-03 0.15 7.5 T 13 -209.5933736 -0.230358E-06 0.449E-04 0.15 20.3 T 14 -209.5933736 -0.211918E-07 0.271E-04 0.15 33.7 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.079 sec * total energy : -206.8116213 Eh change -0.4093332E-03 Eh gradient norm : 0.0053071 Eh/α predicted -0.3209854E-03 ( -21.58%) displ. norm : 0.4447734 α lambda -0.3837288E-03 maximum displ.: 0.1698419 α in ANC's #9, #12, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -209.5918677 -0.209592E+03 0.652E-02 0.15 0.0 T 2 -209.5765413 0.153263E-01 0.298E-01 0.08 1.0 T 3 -209.5901598 -0.136184E-01 0.115E-01 0.20 1.0 T 4 -209.5916226 -0.146284E-02 0.477E-02 0.17 1.0 T 5 -209.5918167 -0.194110E-03 0.315E-02 0.14 1.0 T 6 -209.5918861 -0.694133E-04 0.146E-02 0.15 1.0 T 7 -209.5919099 -0.238135E-04 0.853E-03 0.15 1.1 T 8 -209.5919205 -0.105378E-04 0.246E-03 0.15 3.7 T 9 -209.5919211 -0.647028E-06 0.115E-03 0.15 8.0 T 10 -209.5919213 -0.201251E-06 0.337E-04 0.15 27.1 T 11 -209.5919213 -0.131828E-07 0.130E-04 0.15 70.0 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -206.8118765 Eh change -0.2552540E-03 Eh gradient norm : 0.0054346 Eh/α predicted -0.2298216E-03 ( -9.96%) displ. norm : 0.3217648 α lambda -0.2960893E-03 maximum displ.: 0.1068882 α in ANC's #9, #22, #12, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -209.5960225 -0.209596E+03 0.623E-02 0.15 0.0 T 2 -209.5951288 0.893682E-03 0.900E-02 0.12 1.0 T 3 -209.5930891 0.203972E-02 0.143E-01 0.23 1.0 T 4 -209.5959662 -0.287716E-02 0.351E-02 0.16 1.0 T 5 -209.5945485 0.141773E-02 0.885E-02 0.12 1.0 T 6 -209.5959326 -0.138404E-02 0.245E-02 0.16 1.0 T 7 -209.5959965 -0.639250E-04 0.153E-02 0.15 1.0 T 8 -209.5960282 -0.317205E-04 0.756E-03 0.15 1.2 T 9 -209.5960376 -0.937702E-05 0.178E-03 0.15 5.1 T 10 -209.5960374 0.216889E-06 0.198E-03 0.15 4.6 T 11 -209.5960380 -0.664600E-06 0.387E-04 0.15 23.6 T 12 -209.5960380 -0.695823E-08 0.305E-04 0.15 29.9 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.079 sec * total energy : -206.8119302 Eh change -0.5364205E-04 Eh gradient norm : 0.0104089 Eh/α predicted -0.1633739E-03 ( 204.56%) displ. norm : 0.2215483 α lambda -0.2628859E-03 maximum displ.: 0.0914514 α in ANC's #9, #12, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -209.5916410 -0.209592E+03 0.376E-02 0.15 0.0 T 2 -209.5911332 0.507864E-03 0.665E-02 0.13 1.0 T 3 -209.5899125 0.122070E-02 0.107E-01 0.20 1.0 T 4 -209.5916444 -0.173190E-02 0.144E-02 0.15 1.0 T 5 -209.5915315 0.112862E-03 0.269E-02 0.14 1.0 T 6 -209.5916293 -0.977612E-04 0.110E-02 0.15 1.0 T 7 -209.5916496 -0.203828E-04 0.246E-03 0.15 3.7 T 8 -209.5916497 -0.357458E-07 0.160E-03 0.15 5.7 T 9 -209.5916500 -0.378986E-06 0.424E-04 0.15 21.5 T 10 -209.5916500 0.179004E-07 0.453E-04 0.15 20.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -206.8120646 Eh change -0.1344151E-03 Eh gradient norm : 0.0051296 Eh/α predicted -0.1378959E-03 ( 2.59%) displ. norm : 0.0846273 α lambda -0.1280307E-03 maximum displ.: 0.0338392 α in ANC's #17, #14, #22, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -209.5927992 -0.209593E+03 0.223E-02 0.14 0.0 T 2 -209.5911286 0.167058E-02 0.104E-01 0.20 1.0 T 3 -209.5927688 -0.164012E-02 0.245E-02 0.14 1.0 T 4 -209.5928288 -0.600292E-04 0.725E-03 0.15 1.3 T 5 -209.5928166 0.122201E-04 0.883E-03 0.15 1.0 T 6 -209.5928281 -0.114978E-04 0.263E-03 0.15 3.5 T 7 -209.5928288 -0.737915E-06 0.128E-03 0.15 7.1 T 8 -209.5928287 0.759594E-07 0.124E-03 0.15 7.3 T 9 -209.5928289 -0.210047E-06 0.545E-04 0.15 16.8 T 10 -209.5928290 -0.304693E-07 0.349E-04 0.15 26.2 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -206.8121334 Eh change -0.6879846E-04 Eh gradient norm : 0.0048797 Eh/α predicted -0.6447399E-04 ( -6.29%) displ. norm : 0.1407728 α lambda -0.1242946E-03 maximum displ.: 0.0579407 α in ANC's #17, #14, #4, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -209.5936071 -0.209594E+03 0.388E-02 0.14 0.0 T 2 -209.5911753 0.243177E-02 0.132E-01 0.22 1.0 T 3 -209.5926219 -0.144659E-02 0.837E-02 0.12 1.0 T 4 -209.5935297 -0.907827E-03 0.293E-02 0.16 1.0 T 5 -209.5935213 0.842341E-05 0.282E-02 0.14 1.0 T 6 -209.5936586 -0.137266E-03 0.550E-03 0.15 1.7 T 7 -209.5936615 -0.290729E-05 0.310E-03 0.15 2.9 T 8 -209.5936620 -0.556798E-06 0.156E-03 0.15 5.9 T 9 -209.5936624 -0.326214E-06 0.669E-04 0.15 13.6 T 10 -209.5936624 -0.171850E-07 0.523E-04 0.15 17.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -206.8122329 Eh change -0.9948506E-04 Eh gradient norm : 0.0039058 Eh/α predicted -0.6337988E-04 ( -36.29%) displ. norm : 0.3315395 α lambda -0.1944408E-03 maximum displ.: 0.1312305 α in ANC's #17, #4, #9, ... * RMSD in coord.: 0.6738601 α energy gain -0.1366908E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9166391439949181E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010080 0.010180 0.010204 0.010261 0.010405 0.010422 0.010568 0.010670 0.010756 0.010930 0.011060 Highest eigenvalues 2.184166 2.197493 2.213160 2.336578 2.347640 2.355011 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -209.5934697 -0.209593E+03 0.723E-02 0.15 0.0 T 2 -209.5928267 0.643003E-03 0.939E-02 0.13 1.0 T 3 -209.5903784 0.244828E-02 0.148E-01 0.24 1.0 T 4 -209.5934814 -0.310296E-02 0.304E-02 0.15 1.0 T 5 -209.5925349 0.946438E-03 0.721E-02 0.12 1.0 T 6 -209.5933268 -0.791905E-03 0.307E-02 0.16 1.0 T 7 -209.5934691 -0.142224E-03 0.109E-02 0.15 1.0 T 8 -209.5934890 -0.199271E-04 0.114E-03 0.15 8.0 T 9 -209.5934886 0.401171E-06 0.174E-03 0.15 5.2 T 10 -209.5934890 -0.399053E-06 0.602E-04 0.15 15.2 T 11 -209.5934890 0.834666E-08 0.573E-04 0.15 15.9 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.079 sec * total energy : -206.8123542 Eh change -0.1212684E-03 Eh gradient norm : 0.0040879 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0446732 α lambda -0.4907171E-04 maximum displ.: 0.0154637 α in ANC's #5, #17, #3, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -209.5934336 -0.209593E+03 0.130E-02 0.15 0.0 T 2 -209.5907917 0.264188E-02 0.123E-01 0.11 1.0 T 3 -209.5934338 -0.264208E-02 0.118E-02 0.15 1.0 T 4 -209.5934438 -0.100645E-04 0.595E-03 0.15 1.5 T 5 -209.5934400 0.382451E-05 0.617E-03 0.14 1.5 T 6 -209.5934464 -0.638114E-05 0.821E-04 0.15 11.1 T 7 -209.5934464 -0.248526E-07 0.658E-04 0.15 13.9 T 8 -209.5934465 -0.383333E-07 0.165E-04 0.15 55.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -206.8123973 Eh change -0.4312316E-04 Eh gradient norm : 0.0017899 Eh/α predicted -0.2751787E-04 ( -36.19%) displ. norm : 0.1674264 α lambda -0.7330026E-04 maximum displ.: 0.0651448 α in ANC's #5, #17, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -209.5928677 -0.209593E+03 0.409E-02 0.16 0.0 T 2 -209.5049181 0.879496E-01 0.701E-01 0.03 1.0 T 3 -209.5928900 -0.879718E-01 0.362E-02 0.16 1.0 T 4 -209.5929793 -0.893212E-04 0.190E-02 0.15 1.0 T 5 -209.5930043 -0.250377E-04 0.984E-03 0.15 1.0 T 6 -209.5930016 0.269837E-05 0.478E-03 0.15 1.9 T 7 -209.5930029 -0.125726E-05 0.353E-03 0.15 2.6 T 8 -209.5930044 -0.149325E-05 0.163E-03 0.15 5.6 T 9 -209.5930043 0.679774E-07 0.164E-03 0.15 5.6 T 10 -209.5930047 -0.347275E-06 0.868E-04 0.15 10.5 T 11 -209.5930047 -0.739145E-07 0.568E-04 0.15 16.1 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.079 sec * total energy : -206.8124497 Eh change -0.5243492E-04 Eh gradient norm : 0.0034925 Eh/α predicted -0.3710690E-04 ( -29.23%) displ. norm : 0.0506848 α lambda -0.2554009E-04 maximum displ.: 0.0230225 α in ANC's #5, #17, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -209.5931247 -0.209593E+03 0.780E-03 0.15 0.0 T 2 -209.5931069 0.177608E-04 0.113E-02 0.14 1.0 T 3 -209.5930259 0.810386E-04 0.246E-02 0.16 1.0 T 4 -209.5931245 -0.986195E-04 0.491E-03 0.15 1.9 T 5 -209.5931221 0.244487E-05 0.408E-03 0.15 2.2 T 6 -209.5931249 -0.286777E-05 0.830E-04 0.15 11.0 T 7 -209.5931250 -0.945373E-07 0.243E-04 0.15 37.5 T 8 -209.5931250 -0.493316E-09 0.123E-04 0.15 74.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -206.8124726 Eh change -0.2293263E-04 Eh gradient norm : 0.0026800 Eh/α predicted -0.1280317E-04 ( -44.17%) displ. norm : 0.2342413 α lambda -0.1001072E-03 maximum displ.: 0.1049291 α in ANC's #5, #17, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -209.5932290 -0.209593E+03 0.354E-02 0.15 0.0 T 2 -209.5922215 0.100749E-02 0.787E-02 0.12 1.0 T 3 -209.5925825 -0.361018E-03 0.672E-02 0.18 1.0 T 4 -209.5931563 -0.573754E-03 0.287E-02 0.16 1.0 T 5 -209.5932259 -0.696167E-04 0.101E-02 0.15 1.0 T 6 -209.5932251 0.776481E-06 0.861E-03 0.15 1.1 T 7 -209.5932358 -0.106767E-04 0.382E-03 0.15 2.4 T 8 -209.5932375 -0.175455E-05 0.173E-03 0.15 5.3 T 9 -209.5932380 -0.437838E-06 0.392E-04 0.15 23.3 T 10 -209.5932380 -0.585183E-08 0.307E-04 0.15 29.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.079 sec * total energy : -206.8125389 Eh change -0.6630189E-04 Eh gradient norm : 0.0022602 Eh/α predicted -0.5280014E-04 ( -20.36%) displ. norm : 0.1772616 α lambda -0.3956254E-04 maximum displ.: 0.0826885 α in ANC's #5, #3, #17, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -209.5930561 -0.209593E+03 0.253E-02 0.15 0.0 T 2 -209.5929836 0.724697E-04 0.263E-02 0.16 1.0 T 3 -209.5904044 0.257923E-02 0.124E-01 0.11 1.0 T 4 -209.5929584 -0.255404E-02 0.261E-02 0.16 1.0 T 5 -209.5930553 -0.968448E-04 0.454E-03 0.15 2.0 T 6 -209.5930545 0.730618E-06 0.454E-03 0.15 2.0 T 7 -209.5930557 -0.115293E-05 0.345E-03 0.15 2.6 T 8 -209.5930577 -0.202677E-05 0.668E-04 0.15 13.7 T 9 -209.5930577 -0.460603E-07 0.182E-04 0.15 50.2 T 10 -209.5930577 0.753889E-08 0.244E-04 0.15 37.3 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.079 sec * total energy : -206.8125698 Eh change -0.3080710E-04 Eh gradient norm : 0.0031468 Eh/α predicted -0.2040391E-04 ( -33.77%) displ. norm : 0.1975575 α lambda -0.4555876E-04 maximum displ.: 0.0957920 α in ANC's #5, #3, #17, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -209.5930023 -0.209593E+03 0.285E-02 0.15 0.0 T 2 -209.5929322 0.700853E-04 0.266E-02 0.16 1.0 T 3 -209.5883673 0.456486E-02 0.163E-01 0.10 1.0 T 4 -209.5929619 -0.459460E-02 0.238E-02 0.15 1.0 T 5 -209.5929899 -0.279425E-04 0.916E-03 0.15 1.0 T 6 -209.5930005 -0.106459E-04 0.478E-03 0.15 1.9 T 7 -209.5930011 -0.606747E-06 0.403E-03 0.15 2.3 T 8 -209.5930038 -0.264976E-05 0.125E-03 0.15 7.3 T 9 -209.5930040 -0.222885E-06 0.211E-04 0.15 43.3 T 10 -209.5930040 -0.516422E-09 0.143E-04 0.15 63.9 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.079 sec * total energy : -206.8126067 Eh change -0.3690413E-04 Eh gradient norm : 0.0028153 Eh/α predicted -0.2366977E-04 ( -35.86%) displ. norm : 0.2251210 α lambda -0.5202329E-04 maximum displ.: 0.1138355 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -209.5930159 -0.209593E+03 0.333E-02 0.15 0.0 T 2 -209.5926382 0.377671E-03 0.515E-02 0.17 1.0 T 3 -209.5904018 0.223644E-02 0.124E-01 0.11 1.0 T 4 -209.5929895 -0.258770E-02 0.251E-02 0.15 1.0 T 5 -209.5930100 -0.204776E-04 0.103E-02 0.15 1.0 T 6 -209.5930124 -0.244472E-05 0.744E-03 0.15 1.2 T 7 -209.5930208 -0.839698E-05 0.265E-03 0.15 3.4 T 8 -209.5930208 0.183705E-07 0.231E-03 0.15 4.0 T 9 -209.5930217 -0.901246E-06 0.604E-04 0.15 15.1 T 10 -209.5930217 -0.630605E-07 0.190E-04 0.15 48.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.079 sec * total energy : -206.8126462 Eh change -0.3952783E-04 Eh gradient norm : 0.0016448 Eh/α predicted -0.2733137E-04 ( -30.86%) displ. norm : 0.2871055 α lambda -0.3675604E-04 maximum displ.: 0.1504502 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -209.5929966 -0.209593E+03 0.425E-02 0.15 0.0 T 2 -209.5924424 0.554242E-03 0.634E-02 0.17 1.0 T 3 -209.5871525 0.528985E-02 0.184E-01 0.10 1.0 T 4 -209.5929401 -0.578755E-02 0.315E-02 0.16 1.0 T 5 -209.5929748 -0.346636E-04 0.166E-02 0.15 1.0 T 6 -209.5929793 -0.449752E-05 0.126E-02 0.15 1.0 T 7 -209.5930034 -0.241869E-04 0.480E-03 0.15 1.9 T 8 -209.5930043 -0.853877E-06 0.366E-03 0.15 2.5 T 9 -209.5930066 -0.235492E-05 0.381E-04 0.15 24.0 T 10 -209.5930067 -0.135123E-07 0.255E-04 0.15 35.9 T 11 -209.5930067 -0.331744E-08 0.955E-05 0.15 95.6 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -206.8126830 Eh change -0.3676858E-04 Eh gradient norm : 0.0015302 Eh/α predicted -0.1905180E-04 ( -48.18%) displ. norm : 0.1692048 α lambda -0.2263664E-04 maximum displ.: 0.0897659 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -209.5932868 -0.209593E+03 0.237E-02 0.15 0.0 T 2 -209.5928471 0.439650E-03 0.530E-02 0.17 1.0 T 3 -209.5927376 0.109471E-03 0.593E-02 0.13 1.0 T 4 -209.5932900 -0.552383E-03 0.133E-02 0.15 1.0 T 5 -209.5932846 0.537296E-05 0.753E-03 0.15 1.2 T 6 -209.5932919 -0.724057E-05 0.292E-03 0.15 3.1 T 7 -209.5932932 -0.128294E-05 0.820E-04 0.15 11.1 T 8 -209.5932932 -0.810806E-08 0.578E-04 0.15 15.8 T 9 -209.5932932 -0.427666E-07 0.260E-04 0.15 35.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.079 sec * total energy : -206.8127119 Eh change -0.2896826E-04 Eh gradient norm : 0.0016139 Eh/α predicted -0.1146702E-04 ( -60.42%) displ. norm : 0.2889736 α lambda -0.3862644E-04 maximum displ.: 0.1512174 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -209.5928644 -0.209593E+03 0.378E-02 0.14 0.0 T 2 -209.5923868 0.477538E-03 0.576E-02 0.17 1.0 T 3 -209.5892670 0.311980E-02 0.145E-01 0.11 1.0 T 4 -209.5928407 -0.357368E-02 0.267E-02 0.15 1.0 T 5 -209.5928079 0.328299E-04 0.201E-02 0.16 1.0 T 6 -209.5928532 -0.453699E-04 0.111E-02 0.15 1.0 T 7 -209.5928722 -0.189089E-04 0.373E-03 0.15 2.4 T 8 -209.5928729 -0.721743E-06 0.261E-03 0.15 3.5 T 9 -209.5928740 -0.111912E-05 0.529E-04 0.15 17.2 T 10 -209.5928740 -0.476221E-07 0.167E-04 0.15 54.7 T 11 -209.5928740 0.568974E-09 0.124E-04 0.15 73.7 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.079 sec * total energy : -206.8127534 Eh change -0.4143692E-04 Eh gradient norm : 0.0013075 Eh/α predicted -0.2003189E-04 ( -51.66%) displ. norm : 0.2525221 α lambda -0.2747184E-04 maximum displ.: 0.1308585 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -209.5933202 -0.209593E+03 0.323E-02 0.14 0.0 T 2 -209.5912475 0.207263E-02 0.116E-01 0.21 1.0 T 3 -209.5932946 -0.204708E-02 0.315E-02 0.14 1.0 T 4 -209.5933450 -0.503644E-04 0.173E-02 0.14 1.0 T 5 -209.5933004 0.445985E-04 0.194E-02 0.16 1.0 T 6 -209.5933653 -0.649529E-04 0.212E-03 0.15 4.3 T 7 -209.5933645 0.816056E-06 0.253E-03 0.15 3.6 T 8 -209.5933654 -0.847704E-06 0.936E-04 0.15 9.8 T 9 -209.5933655 -0.142955E-06 0.298E-04 0.15 30.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -206.8127757 Eh change -0.2238809E-04 Eh gradient norm : 0.0027995 Eh/α predicted -0.1412730E-04 ( -36.90%) displ. norm : 0.1230739 α lambda -0.1739247E-04 maximum displ.: 0.0660082 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -209.5931450 -0.209593E+03 0.145E-02 0.15 0.0 T 2 -209.5930528 0.921518E-04 0.249E-02 0.16 1.0 T 3 -209.5927960 0.256864E-03 0.461E-02 0.13 1.0 T 4 -209.5931457 -0.349731E-03 0.975E-03 0.15 1.0 T 5 -209.5931398 0.593375E-05 0.648E-03 0.15 1.4 T 6 -209.5931459 -0.612807E-05 0.191E-03 0.15 4.8 T 7 -209.5931464 -0.541052E-06 0.537E-04 0.15 17.0 T 8 -209.5931464 -0.240147E-07 0.196E-04 0.15 46.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.079 sec * total energy : -206.8127899 Eh change -0.1415677E-04 Eh gradient norm : 0.0012420 Eh/α predicted -0.8833736E-05 ( -37.60%) displ. norm : 0.2442420 α lambda -0.2448534E-04 maximum displ.: 0.1295275 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -209.5931024 -0.209593E+03 0.264E-02 0.15 0.0 T 2 -209.5930999 0.255981E-05 0.230E-02 0.15 1.0 T 3 -209.5930936 0.631528E-05 0.193E-02 0.15 1.0 T 4 -209.5920085 0.108508E-02 0.804E-02 0.12 1.0 T 5 -209.5930237 -0.101523E-02 0.210E-02 0.16 1.0 T 6 -209.5931033 -0.795723E-04 0.336E-03 0.15 2.7 T 7 -209.5931043 -0.104002E-05 0.178E-03 0.15 5.1 T 8 -209.5931048 -0.439131E-06 0.419E-04 0.15 21.8 T 9 -209.5931048 -0.169191E-07 0.152E-04 0.15 60.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128154 Eh change -0.2544722E-04 Eh gradient norm : 0.0017183 Eh/α predicted -0.1257033E-04 ( -50.60%) displ. norm : 0.2072622 α lambda -0.1944916E-04 maximum displ.: 0.1082343 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -209.5930841 -0.209593E+03 0.245E-02 0.14 0.0 T 2 -209.5919531 0.113095E-02 0.841E-02 0.19 1.0 T 3 -209.5929089 -0.955779E-03 0.388E-02 0.14 1.0 T 4 -209.5931002 -0.191261E-03 0.132E-02 0.15 1.0 T 5 -209.5931010 -0.840946E-06 0.525E-03 0.15 1.7 T 6 -209.5930968 0.425057E-05 0.514E-03 0.15 1.8 T 7 -209.5931016 -0.478865E-05 0.845E-04 0.15 10.8 T 8 -209.5931016 -0.276017E-07 0.318E-04 0.15 28.7 T 9 -209.5931016 -0.279397E-08 0.194E-04 0.15 47.0 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128366 Eh change -0.2122768E-04 Eh gradient norm : 0.0015025 Eh/α predicted -0.9911584E-05 ( -53.31%) displ. norm : 0.2095090 α lambda -0.1757692E-04 maximum displ.: 0.1070842 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -209.5935017 -0.209594E+03 0.240E-02 0.15 0.0 T 2 -209.5925917 0.910031E-03 0.773E-02 0.12 1.0 T 3 -209.5932580 -0.666260E-03 0.397E-02 0.16 1.0 T 4 -209.5934693 -0.211367E-03 0.199E-02 0.14 1.0 T 5 -209.5935002 -0.308770E-04 0.792E-03 0.15 1.2 T 6 -209.5935057 -0.554806E-05 0.385E-03 0.15 2.4 T 7 -209.5935082 -0.243269E-05 0.885E-04 0.15 10.3 T 8 -209.5935082 -0.140145E-08 0.550E-04 0.15 16.6 T 9 -209.5935082 -0.439260E-07 0.129E-04 0.15 70.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128529 Eh change -0.1632074E-04 Eh gradient norm : 0.0013334 Eh/α predicted -0.8960783E-05 ( -45.10%) displ. norm : 0.1590633 α lambda -0.1180963E-04 maximum displ.: 0.0828445 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -209.5934068 -0.209593E+03 0.194E-02 0.14 0.0 T 2 -209.5929137 0.493050E-03 0.555E-02 0.17 1.0 T 3 -209.5931156 -0.201899E-03 0.444E-02 0.13 1.0 T 4 -209.5934122 -0.296616E-03 0.103E-02 0.15 1.0 T 5 -209.5934019 0.103523E-04 0.855E-03 0.14 1.1 T 6 -209.5934116 -0.967454E-05 0.280E-03 0.15 3.3 T 7 -209.5934129 -0.138401E-05 0.693E-04 0.15 13.2 T 8 -209.5934130 -0.192811E-07 0.313E-04 0.15 29.1 T 9 -209.5934130 -0.107419E-07 0.141E-04 0.15 64.8 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128653 Eh change -0.1237654E-04 Eh gradient norm : 0.0010437 Eh/α predicted -0.5974477E-05 ( -51.73%) displ. norm : 0.1435429 α lambda -0.1089442E-04 maximum displ.: 0.0710508 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -209.5935465 -0.209594E+03 0.174E-02 0.15 0.0 T 2 -209.5925532 0.993221E-03 0.780E-02 0.12 1.0 T 3 -209.5934832 -0.929940E-03 0.218E-02 0.15 1.0 T 4 -209.5935360 -0.528579E-04 0.135E-02 0.14 1.0 T 5 -209.5935521 -0.160279E-04 0.298E-03 0.15 3.1 T 6 -209.5935515 0.548185E-06 0.236E-03 0.15 3.9 T 7 -209.5935525 -0.973045E-06 0.430E-04 0.15 21.2 T 8 -209.5935525 0.245204E-07 0.459E-04 0.15 19.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128777 Eh change -0.1247091E-04 Eh gradient norm : 0.0010031 Eh/α predicted -0.5498271E-05 ( -55.91%) displ. norm : 0.1541386 α lambda -0.1006920E-04 maximum displ.: 0.0753101 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -209.5932865 -0.209593E+03 0.172E-02 0.15 0.0 T 2 -209.5926144 0.672094E-03 0.647E-02 0.13 1.0 T 3 -209.5932116 -0.597197E-03 0.228E-02 0.16 1.0 T 4 -209.5932620 -0.504191E-04 0.156E-02 0.14 1.0 T 5 -209.5932903 -0.283672E-04 0.297E-03 0.15 3.1 T 6 -209.5932893 0.101323E-05 0.300E-03 0.15 3.0 T 7 -209.5932909 -0.152840E-05 0.777E-04 0.15 11.7 T 8 -209.5932909 -0.315779E-07 0.502E-04 0.15 18.2 T 9 -209.5932909 -0.392197E-07 0.131E-04 0.15 69.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128880 Eh change -0.1021090E-04 Eh gradient norm : 0.0006438 Eh/α predicted -0.5092600E-05 ( -50.13%) displ. norm : 0.1029944 α lambda -0.5107112E-05 maximum displ.: 0.0504393 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -209.5934220 -0.209593E+03 0.116E-02 0.15 0.0 T 2 -209.5934180 0.395415E-05 0.948E-03 0.15 1.0 T 3 -209.5931870 0.231003E-03 0.366E-02 0.13 1.0 T 4 -209.5934198 -0.232797E-03 0.777E-03 0.15 1.2 T 5 -209.5934193 0.558305E-06 0.459E-03 0.15 2.0 T 6 -209.5934221 -0.285079E-05 0.121E-03 0.15 7.6 T 7 -209.5934223 -0.145786E-06 0.659E-04 0.15 13.9 T 8 -209.5934223 -0.598928E-07 0.191E-04 0.15 47.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128932 Eh change -0.5261074E-05 Eh gradient norm : 0.0005926 Eh/α predicted -0.2569982E-05 ( -51.15%) displ. norm : 0.0782254 α lambda -0.4189555E-05 maximum displ.: 0.0402792 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -209.5933354 -0.209593E+03 0.959E-03 0.14 0.0 T 2 -209.5930293 0.306027E-03 0.424E-02 0.16 1.0 T 3 -209.5933234 -0.294057E-03 0.121E-02 0.14 1.0 T 4 -209.5933342 -0.108168E-04 0.625E-03 0.14 1.5 T 5 -209.5933341 0.111165E-06 0.538E-03 0.15 1.7 T 6 -209.5933385 -0.439071E-05 0.144E-03 0.15 6.3 T 7 -209.5933388 -0.292399E-06 0.405E-04 0.15 22.6 T 8 -209.5933388 -0.192354E-07 0.152E-04 0.15 60.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.079 sec * total energy : -206.8128979 Eh change -0.4670217E-05 Eh gradient norm : 0.0005215 Eh/α predicted -0.2103560E-05 ( -54.96%) displ. norm : 0.0753673 α lambda -0.4094049E-05 maximum displ.: 0.0400185 α in ANC's #1, #5, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 87 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0886045 Eh -55.6002 kcal/mol total RMSD : 1.3294480 a0 0.7035 Å total power (kW/mol): -2.6739205 (step) -7.5286 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 30.900 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.755 sec ( 2.444%) ANC generation ... 0 min, 0.060 sec ( 0.195%) coordinate transformation ... 0 min, 0.008 sec ( 0.027%) single point calculation ... 0 min, 29.768 sec ( 96.337%) optimization log ... 0 min, 0.053 sec ( 0.172%) hessian update ... 0 min, 0.011 sec ( 0.035%) rational function ... 0 min, 0.052 sec ( 0.167%) ================ final structure: ================ 120 xtb: 6.5.1 (b24c23e) N -3.24787311605913 3.47552409378147 4.11674886699505 Mo -4.55664239688809 2.15374285515189 3.04215278524631 N -4.72077590558171 0.79518200429427 4.85531482976727 C -3.93605215225951 -0.03828306322264 5.71971619828138 C -2.69909779518016 0.72052002392179 6.22602171657694 N -1.96340958990217 1.35621380574206 5.16249558727133 C -1.35877827897666 2.63942309492773 5.44302840220912 C -1.85780966350940 3.69524093725285 4.42589152736356 C -1.17951671884206 0.49399958237887 4.31067456889467 C -1.38642741358939 0.88762635565384 2.83285372872235 N -2.79446414998080 0.98881048675277 2.53354318274724 H -1.29465640172449 3.63339008220407 3.49242423782352 H -1.71107526424301 4.70242689399426 4.83797005206070 H -0.26169828508726 2.58221374599303 5.40514603418073 H -1.64261286420640 2.95811513844824 6.44903123976094 H -0.90691580009410 0.14516508667087 2.18139506654293 H -0.92064102859802 1.85323507813129 2.63249749149902 H -1.51452959776827 -0.53651978161073 4.45324185023299 H -0.10491837821334 0.54403184856395 4.55465025431850 H -4.50270333028517 -0.37204890198838 6.60087441735454 H -3.61817792274328 -0.94179525638885 5.17199943003002 H -3.04884169597474 1.49881672735583 6.90644974552476 H -2.07734195386644 0.01259724103810 6.80400616381557 C -10.64395053408931 1.72417128895879 7.45926246476492 C -9.36976419411860 2.41255092522399 7.88533595365667 O -9.25696453393137 3.62207980898810 7.93142840091300 N -8.36871752305348 1.53576650593229 8.18697649488120 C -7.05817708711239 1.81173049477339 8.56007873595059 C -6.20564674528839 0.72724048251045 8.78165953857219 C -4.88428393969116 0.93620477109082 9.11489690608667 C -4.40896235437702 2.23067201870590 9.22748989189479 F -3.08991300008085 2.40066570138282 9.48671469148062 C -5.23181654353378 3.33649775607446 9.02715663897446 C -4.68455554809298 4.71744168761997 9.14048449561589 O -3.85819439599499 5.02338367810933 9.96970422563930 C -5.21094691289707 5.70679794935648 8.11217749483424 C -5.26861085321546 5.07197869208793 6.75191088667888 C -6.50132589935359 4.80499504727364 6.12992725547716 C -6.51610129706790 4.05517556278959 4.97756228496203 N -5.40281961435658 3.60447720670136 4.40336962318951 C -4.19011918753979 3.94734535670371 4.91317694587141 C -4.10813434743042 4.67340776811329 6.12912500931656 C -6.56725961572716 3.10556447860690 8.70845034174835 C -2.23883434680947 -2.04736496866469 9.90493873030793 C -2.55288384066510 -2.52978023214393 8.51206684957469 O -3.68080392816086 -2.81663239365644 8.14570179683340 N -1.45028726631894 -2.61937225258038 7.71965814727827 C -1.33297294494883 -3.04535278424618 6.39273460267225 C -0.04804056618816 -3.11859023196357 5.84620468564011 C 0.12874553766066 -3.56132431536731 4.55066519934605 C -0.96945969710143 -3.91036203942289 3.78594532408089 F -0.72676405075817 -4.37437238784649 2.53881484451273 C -2.27052411515261 -3.82584777047205 4.28459357981095 C -3.51593775636740 -4.17679457366707 3.55584577436427 O -4.49492025914092 -4.56522364686370 4.16859591550349 C -3.58312157239335 -3.90629150565159 2.06231260065320 C -3.97073159370930 -2.45325133131018 1.96612236059347 C -5.30912363684957 -2.09187069545702 1.73007431676345 C -5.66327260011480 -0.76533398640378 1.80704666650440 N -4.78932311787460 0.19623013602431 2.10196420032965 C -3.47643958382611 -0.11191846782181 2.27186543290240 C -3.04689857586560 -1.46351376640618 2.20471168344648 C -2.42151527515146 -3.40181094985436 5.60987282283531 C -3.02842680049452 -6.28643343799617 8.12690497917197 C -4.43862207935535 -6.47333952677784 7.61209636718331 O -4.88883995525486 -7.55483937700751 7.29370584426340 N -5.13256792058016 -5.29917529134725 7.56535536223582 C -6.41820464320862 -5.06727165374393 7.09374649104509 C -7.23350957622606 -6.06742048875361 6.56215266782920 C -8.49726597080634 -5.75675730185240 6.09689262291456 C -8.94017681923013 -4.44999464853734 6.13587583267959 F -10.19000491694484 -4.17159877392890 5.68754102567525 C -8.15862132725266 -3.42730561818567 6.67077327267555 C -8.61522799584553 -2.01787923449690 6.73073695246293 O -8.50386835742013 -1.35634042869500 7.74674548773093 C -9.15245899686463 -1.42148023639769 5.45164948654201 C -8.18715879522932 -0.41275320795522 4.87227055977362 C -8.65451572477956 0.49555783041508 3.89871438336999 C -7.75719368070769 1.35090355230213 3.30636869713809 N -6.47193844623566 1.39428888515679 3.64661980007963 C -5.99218127109452 0.57263514457022 4.62939185008932 C -6.86555011040484 -0.38201510566668 5.22660567156271 C -6.90432069591595 -3.76305501807325 7.16935460573780 H -10.55581474031187 1.45357236692439 6.40851572028860 H -10.82442362264292 0.82728501050315 8.04509640791945 H -11.47712221768155 2.41308778448909 7.56661718514052 H -8.56775218009650 0.54103391380453 8.08163978256902 H -6.59191457064745 -0.27664761482620 8.69256935509243 H -4.21535942422561 0.10763492082610 9.27999986505158 H -4.55274833751204 6.57796055066526 8.12118053094329 H -6.20728610663850 6.02435044582619 8.42538089606109 H -7.42755315976775 5.14771561350313 6.55936601586039 H -7.45279158612614 3.80075943523705 4.49410325197299 H -3.15139597596162 4.87955159264191 6.58323511501328 H -7.24469468880371 3.93204432324660 8.59113528457089 H -1.83718118782424 -1.03574992406526 9.87393852304505 H -3.14498466386850 -2.05331359193901 10.50494465258157 H -1.50008286071341 -2.69615858741555 10.37113371682085 H -0.56831994671509 -2.36458985066762 8.15130300397383 H 0.81101938161303 -2.84228756230173 6.43788698636093 H 1.11384696093735 -3.64737527973340 4.12083227243304 H -2.63723801273279 -4.09150625065371 1.56289007639658 H -4.36291453474135 -4.53343006373302 1.63073325918609 H -6.04834713075133 -2.84395233298403 1.51089301204321 H -6.68819491763111 -0.45248593941195 1.63677101087866 H -2.01256202653753 -1.71421081778828 2.37596047862080 H -3.42316862899682 -3.35600251979833 6.00439308423041 H -2.54343807602654 -7.25516606210799 8.20347298287320 H -2.47175643701097 -5.65830430720537 7.43486288704064 H -3.04703728700348 -5.80928802261339 9.10371478705540 H -4.63306084874292 -4.45669775367927 7.83990505447787 H -6.87104187853307 -7.08046337351955 6.51642926100619 H -9.14174993061516 -6.52163555665286 5.69413101169825 H -10.10058617808110 -0.92122824946222 5.66478081825521 H -9.33463584526268 -2.19320695677045 4.70283841510849 H -9.68860584360816 0.49274954018658 3.59836376814825 H -8.05697019622485 2.03272724682535 2.51827178549695 H -6.46034367169605 -1.07697767318465 5.94380500215388 H -6.28153895591857 -2.98994271867066 7.59529100938011 N -4.75893656875908 3.07845310521076 1.60616557839316 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.1482 N1-C8=1.4409 N1-C41=1.3209 Mo2-N1=2.1482 Mo2-N3=2.2716 Mo2-N11=2.1728 Mo2-N40=2.1618 Mo2-C41=2.6176 Mo2-N60=2.1840 Mo2-C61=2.6255 Mo2-N80=2.1472 Mo2-C81=2.6608 Mo2-N120=1.7199 N3-Mo2=2.2716 N3-C4=1.4344 N3-C81=1.3104 C4-N3=1.4344 C4-C5=1.5369 C4-H20=1.0995 C4-H21=1.1033 C5-C4=1.5369 C5-N6=1.4410 C5-H22=1.0914 C5-H23=1.1054 N6-C5=1.4410 N6-C7=1.4460 N6-C9=1.4434 C7-N6=1.4460 C7-C8=1.5487 C7-H14=1.0992 C7-H15=1.0928 C8-N1=1.4409 C8-C7=1.5487 C8-H12=1.0919 C8-H13=1.0981 C9-N6=1.4434 C9-C10=1.5433 C9-H18=1.0929 C9-H19=1.1031 C10-C9=1.5433 C10-N11=1.4430 C10-H16=1.0980 C10-H17=1.0906 N11-Mo2=2.1728 N11-C10=1.4430 N11-C61=1.3210 H12-C8=1.0919 H13-C8=1.0981 H14-C7=1.0992 H15-C7=1.0928 H16-C10=1.0980 H17-C10=1.0906 H18-C9=1.0929 H19-C9=1.1031 H20-C4=1.0995 H21-C4=1.1033 H22-C5=1.0914 H23-C5=1.1054 C24-C25=1.5096 C24-H84=1.0886 C24-H85=1.0864 C24-H86=1.0864 C25-C24=1.5096 C25-O26=1.2157 C25-N27=1.3645 O26-C25=1.2157 N27-C25=1.3645 N27-C28=1.3903 N27-H87=1.0199 C28-N27=1.3903 C28-C29=1.3971 C28-C43=1.3918 C29-C28=1.3971 C29-C30=1.3787 C29-H88=1.0793 C30-C29=1.3787 C30-C31=1.3836 C30-H89=1.0776 C31-C30=1.3836 C31-F32=1.3550 C31-C33=1.3929 F32-C31=1.3550 C33-C31=1.3929 C33-C34=1.4897 C33-C43=1.3922 C34-C33=1.4897 C34-O35=1.2100 C34-C36=1.5210 O35-C34=1.2100 C36-C34=1.5210 C36-C37=1.5022 C36-H90=1.0919 C36-H91=1.0916 C37-C36=1.5022 C37-C38=1.4063 C37-C42=1.3760 C38-C37=1.4063 C38-C39=1.3749 C38-H92=1.0769 C39-C38=1.3749 C39-N40=1.3312 C39-H93=1.0844 N40-Mo2=2.1618 N40-C39=1.3312 N40-C41=1.3595 C41-N1=1.3209 C41-Mo2=2.6176 C41-N40=1.3595 C41-C42=1.4186 C42-C37=1.3760 C42-C41=1.4186 C42-H94=1.0789 C43-C28=1.3918 C43-C33=1.3922 C43-H95=1.0751 C44-C45=1.5071 C44-H96=1.0889 C44-H97=1.0868 C44-H98=1.0881 C45-C44=1.5071 C45-O46=1.2201 C45-N47=1.3608 O46-C45=1.2201 N47-C45=1.3608 N47-C48=1.3986 N47-H99=1.0144 C48-N47=1.3986 C48-C49=1.3983 C48-C63=1.3874 C49-C48=1.3983 C49-C50=1.3805 C49-H100=1.0791 C50-C49=1.3805 C50-C51=1.3830 C50-H101=1.0782 C51-C50=1.3830 C51-F52=1.3526 C51-C53=1.3959 F52-C51=1.3526 C53-C51=1.3959 C53-C54=1.4850 C53-C63=1.3996 C54-C53=1.4850 C54-O55=1.2185 C54-C56=1.5193 O55-C54=1.2185 C56-C54=1.5193 C56-C57=1.5069 C56-H102=1.0856 C56-H103=1.0898 C57-C56=1.5069 C57-C58=1.4063 C57-C62=1.3748 C58-C57=1.4063 C58-C59=1.3752 C58-H104=1.0771 C59-C58=1.3752 C59-N60=1.3324 C59-H105=1.0851 N60-Mo2=2.1840 N60-C59=1.3324 N60-C61=1.3592 C61-Mo2=2.6255 C61-N11=1.3210 C61-N60=1.3592 C61-C62=1.4198 C62-C57=1.3748 C62-C61=1.4198 C62-H106=1.0780 C63-C48=1.3874 C63-C53=1.3996 C63-H107=1.0775 C64-C65=1.5128 C64-H108=1.0861 C64-H109=1.0878 C64-H110=1.0873 C65-C64=1.5128 C65-O66=1.2140 C65-N67=1.3647 O66-C65=1.2140 N67-C65=1.3647 N67-C68=1.3889 N67-H111=1.0172 C68-N67=1.3889 C68-C69=1.3956 C68-C83=1.3939 C69-C68=1.3956 C69-C70=1.3820 C69-H112=1.0769 C70-C69=1.3820 C70-C71=1.3803 C70-H113=1.0782 C71-C70=1.3803 C71-F72=1.3567 C71-C73=1.3939 F72-C71=1.3567 C73-C71=1.3939 C73-C74=1.4828 C73-C83=1.3909 C74-C73=1.4828 C74-O75=1.2175 C74-C76=1.5101 O75-C74=1.2175 C76-C74=1.5101 C76-C77=1.5116 C76-H114=1.0930 C76-H115=1.0906 C77-C76=1.5116 C77-C78=1.4111 C77-C82=1.3686 C78-C77=1.4111 C78-C79=1.3739 C78-H116=1.0768 C79-C78=1.3739 C79-N80=1.3302 C79-H117=1.0844 N80-Mo2=2.1472 N80-C79=1.3302 N80-C81=1.3679 C81-Mo2=2.6608 C81-N3=1.3104 C81-N80=1.3679 C81-C82=1.4251 C82-C77=1.3686 C82-C81=1.4251 C82-H118=1.0777 C83-C68=1.3939 C83-C73=1.3909 C83-H119=1.0803 H84-C24=1.0886 H85-C24=1.0864 H86-C24=1.0864 H87-N27=1.0199 H88-C29=1.0793 H89-C30=1.0776 H90-C36=1.0919 H91-C36=1.0916 H92-C38=1.0769 H93-C39=1.0844 H94-C42=1.0789 H95-C43=1.0751 H96-C44=1.0889 H97-C44=1.0868 H98-C44=1.0881 H99-N47=1.0144 H100-C49=1.0791 H101-C50=1.0782 H102-C56=1.0856 H103-C56=1.0898 H104-C58=1.0771 H105-C59=1.0851 H106-C62=1.0780 H107-C63=1.0775 H108-C64=1.0861 H109-C64=1.0878 H110-C64=1.0873 H111-N67=1.0172 H112-C69=1.0769 H113-C70=1.0782 H114-C76=1.0930 H115-C76=1.0906 H116-C78=1.0768 H117-C79=1.0844 H118-C82=1.0777 H119-C83=1.0803 N120-Mo2=1.7199 C H Rav=1.0870 sigma=0.0081 Rmin=1.0751 Rmax=1.1054 45 C C Rav=1.4319 sigma=0.0592 Rmin=1.3686 Rmax=1.5487 45 N H Rav=1.0172 sigma=0.0022 Rmin=1.0144 Rmax=1.0199 3 N C Rav=1.3785 sigma=0.0458 Rmin=1.3104 Rmax=1.4460 21 O C Rav=1.2160 sigma=0.0033 Rmin=1.2100 Rmax=1.2201 6 F C Rav=1.3548 sigma=0.0017 Rmin=1.3526 Rmax=1.3567 3 Mo C Rav=2.6347 sigma=0.0188 Rmin=2.6176 Rmax=2.6608 3 Mo N Rav=2.1151 sigma=0.1661 Rmin=1.7199 Rmax=2.2716 7 selected bond angles (degree) -------------------- C8-N1-Mo2=142.08 C41-N1-Mo2= 94.98 C41-N1-C8=120.29 N3-Mo2-N1= 90.73 N11-Mo2-N1= 87.30 N11-Mo2-N3= 85.69 N40-Mo2-N1= 60.70 N40-Mo2-N3= 82.56 N40-Mo2-N11=145.55 C41-Mo2-N1= 30.18 C41-Mo2-N3= 81.34 C41-Mo2-N11=114.91 C41-Mo2-N40= 31.23 N60-Mo2-N1=146.28 N60-Mo2-N3= 78.46 N60-Mo2-N11= 60.34 N60-Mo2-N40=146.18 N60-Mo2-C41=159.51 C61-Mo2-N1=115.28 C61-Mo2-N3= 75.39 C61-Mo2-N11= 30.12 C61-Mo2-N40=157.65 C61-Mo2-C41=138.02 C61-Mo2-N60= 31.14 N80-Mo2-N1=128.33 N80-Mo2-N3= 59.95 N80-Mo2-N11=126.85 N80-Mo2-N40= 73.20 N80-Mo2-C41= 99.56 N80-Mo2-N60= 73.09 N80-Mo2-C61= 98.30 C81-Mo2-N1=113.32 C81-Mo2-N3= 29.48 C81-Mo2-N11=104.99 C81-Mo2-N40= 79.16 C81-Mo2-C41= 93.23 C81-Mo2-N60= 70.53 C81-Mo2-C61= 83.35 C81-Mo2-N80= 30.76 N120-Mo2-N1= 99.12 N120-Mo2-N3=168.37 N120-Mo2-N11=100.85 N120-Mo2-N40= 96.83 N120-Mo2-C41=104.17 N120-Mo2-N60= 96.31 N120-Mo2-C61=105.51 N120-Mo2-N80=108.68 N120-Mo2-C81=138.94 C4-N3-Mo2=142.09 C81-N3-Mo2= 91.95 C81-N3-C4=122.41 C5-C4-N3=110.61 H20-C4-N3=112.17 H20-C4-C5=107.50 H21-C4-N3=109.53 H21-C4-C5=109.63 H21-C4-H20=107.32 N6-C5-C4=112.68 H22-C5-C4=107.43 H22-C5-N6=108.01 H23-C5-C4=107.98 H23-C5-N6=112.41 H23-C5-H22=108.12 C7-N6-C5=117.50 C9-N6-C5=116.70 C9-N6-C7=114.68 C8-C7-N6=110.05 H14-C7-N6=111.37 H14-C7-C8=109.54 H15-C7-N6=109.20 H15-C7-C8=108.79 H15-C7-H14=107.83 C7-C8-N1=110.35 H12-C8-N1=107.79 H12-C8-C7=110.90 H13-C8-N1=110.44 H13-C8-C7=109.62 H13-C8-H12=107.69 C10-C9-N6=109.87 H18-C9-N6=108.65 H18-C9-C10=108.92 H19-C9-N6=111.80 H19-C9-C10=109.32 H19-C9-H18=108.21 N11-C10-C9=110.32 H16-C10-C9=109.70 H16-C10-N11=110.52 H17-C10-C9=110.15 H17-C10-N11=108.45 H17-C10-H16=107.65 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 88.10 N3-Mo2-N1-C41=288.76 N11-Mo2-N1-C8= 2.45 N11-Mo2-N1-C41=203.11 N40-Mo2-N1-C8=169.14 N40-Mo2-N1-C41= 9.80 C41-Mo2-N1-C8=159.34 N60-Mo2-N1-C8= 18.06 N60-Mo2-N1-C41=218.72 C61-Mo2-N1-C8= 13.94 C61-Mo2-N1-C41=214.59 N80-Mo2-N1-C8=139.18 N80-Mo2-N1-C41=339.83 C81-Mo2-N1-C8=107.62 C81-Mo2-N1-C41=308.27 N120-Mo2-N1-C8=261.89 N120-Mo2-N1-C41=102.55 C4-N3-Mo2-N1=297.88 C4-N3-Mo2-N11= 25.11 C4-N3-Mo2-N40=237.56 C4-N3-Mo2-C41=269.09 C4-N3-Mo2-N60= 85.70 C4-N3-Mo2-C61= 53.85 C4-N3-Mo2-N80=162.70 C4-N3-Mo2-C81=156.43 C4-N3-Mo2-N120=149.85 C81-N3-Mo2-N1=141.44 C81-N3-Mo2-N11=228.68 C81-N3-Mo2-N40= 81.13 C81-N3-Mo2-C41=112.66 C81-N3-Mo2-N60=289.26 C81-N3-Mo2-C61=257.42 C81-N3-Mo2-N80= 6.27 C81-N3-Mo2-N120=353.42 C5-C4-N3-Mo2= 50.20 C5-C4-N3-C81=201.95 H20-C4-N3-Mo2=170.21 H20-C4-N3-C81=321.96 H21-C4-N3-Mo2=289.26 H21-C4-N3-C81= 81.01 N6-C5-C4-N3=310.20 N6-C5-C4-H20=187.43 N6-C5-C4-H21= 71.08 H22-C5-C4-N3= 69.04 H22-C5-C4-H20=306.28 H22-C5-C4-H21=189.93 H23-C5-C4-N3=185.44 H23-C5-C4-H20= 62.68 H23-C5-C4-H21=306.32 C7-N6-C5-C4=143.81 C7-N6-C5-H22= 25.31 C7-N6-C5-H23=266.11 C9-N6-C5-C4=285.87 C9-N6-C5-H22=167.37 C9-N6-C5-H23= 48.17 C8-C7-N6-C5=236.27 C8-C7-N6-C9= 93.46 H14-C7-N6-C5=114.59 H14-C7-N6-C9=331.78 H15-C7-N6-C5=355.62 H15-C7-N6-C9=212.81 C7-C8-N1-Mo2=287.06 C7-C8-N1-C41= 83.04 H12-C8-N1-Mo2= 48.29 H12-C8-N1-C41=204.28 H13-C8-N1-Mo2=165.69 H13-C8-N1-C41=321.68 N1-C8-C7-N6= 37.41 N1-C8-C7-H14=160.17 N1-C8-C7-H15=277.81 H12-C8-C7-N6=278.04 H12-C8-C7-H14= 40.81 H12-C8-C7-H15=158.44 H13-C8-C7-N6=159.26 H13-C8-C7-H14=282.03 H13-C8-C7-H15= 39.67 C10-C9-N6-C5=135.39 C10-C9-N6-C7=278.51 H18-C9-N6-C5= 16.31 H18-C9-N6-C7=159.43 H19-C9-N6-C5=256.95 H19-C9-N6-C7= 40.08 N11-C10-C9-N6=310.05 N11-C10-C9-H18= 68.95 N11-C10-C9-H19=187.01 H16-C10-C9-N6=188.07 H16-C10-C9-H18=306.98 H16-C10-C9-H19= 65.03 H17-C10-C9-N6= 69.75 H17-C10-C9-H18=188.65 H17-C10-C9-H19=306.71 CMA Distance (Angstroems) --------------------------- R(CMA): 4.5553 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 342 : : # atomic orbitals 341 : : # shells 193 : : # 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 -209.5933388 -0.209593E+03 0.513E-05 0.15 0.0 T 2 -209.5933388 0.521240E-08 0.170E-04 0.15 53.8 T 3 -209.5933388 -0.295725E-08 0.134E-04 0.15 68.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8484941 -23.0887 ... ... ... ... 179 2.0000 -0.3846881 -10.4679 180 2.0000 -0.3753641 -10.2142 181 2.0000 -0.3710406 -10.0965 182 2.0000 -0.3637307 -9.8976 183 2.0000 -0.3615373 -9.8379 184 2.0000 -0.3511149 -9.5543 185 1.8856 -0.3153087 -8.5800 (HOMO) 186 0.1080 -0.3099268 -8.4335 (LUMO) 187 0.0064 -0.3071944 -8.3592 188 0.0000 -0.3006756 -8.1818 189 -0.2813196 -7.6551 190 -0.2799268 -7.6172 ... ... ... 341 1.0127997 27.5597 ------------------------------------------------------------- HL-Gap 0.0053819 Eh 0.1464 eV Fermi-level -0.3126468 Eh -8.5076 eV SCC (total) 0 d, 0 h, 0 min, 0.169 sec SCC setup ... 0 min, 0.003 sec ( 1.979%) Dispersion ... 0 min, 0.005 sec ( 2.837%) classical contributions ... 0 min, 0.000 sec ( 0.184%) integral evaluation ... 0 min, 0.017 sec ( 9.911%) iterations ... 0 min, 0.063 sec ( 37.074%) molecular gradient ... 0 min, 0.079 sec ( 46.770%) printout ... 0 min, 0.002 sec ( 1.205%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -206.812897892775 Eh :: :: total w/o Gsasa/hb -206.764821517796 Eh :: :: gradient norm 0.000518501585 Eh/a0 :: :: HOMO-LUMO gap 0.146448480814 eV :: ::.................................................:: :: SCC energy -209.593338810743 Eh :: :: -> isotropic ES 0.342613962566 Eh :: :: -> anisotropic ES 0.004423415372 Eh :: :: -> anisotropic XC 0.079640655383 Eh :: :: -> dispersion -0.196941994981 Eh :: :: -> Gsolv -0.075775146703 Eh :: :: -> Gelec -0.027698771724 Eh :: :: -> Gsasa -0.052600254851 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.762673551362 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 125.57 min estimated wall time 10.47 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -10.08 8.29 13.95 15.55 21.33 24.88 eigval : 29.84 37.15 38.11 39.30 42.08 45.25 eigval : 48.62 53.29 61.46 62.15 63.48 69.07 eigval : 73.27 74.64 77.30 80.07 82.42 91.87 eigval : 96.62 98.17 102.37 106.90 113.12 114.81 eigval : 117.36 119.57 120.86 124.65 125.78 131.96 eigval : 137.02 143.69 147.63 150.00 152.61 162.75 eigval : 167.98 170.01 172.52 177.21 181.79 186.69 eigval : 193.19 202.20 203.32 208.47 219.73 231.68 eigval : 238.16 244.72 252.54 265.92 272.70 284.23 eigval : 289.94 290.84 295.96 298.12 307.98 308.28 eigval : 310.26 311.92 314.61 333.62 339.78 345.82 eigval : 349.45 361.84 362.63 364.64 365.33 366.17 eigval : 368.28 370.06 380.40 400.27 410.12 412.45 eigval : 413.72 417.20 421.23 429.07 445.24 454.54 eigval : 466.89 474.42 477.43 481.47 487.41 490.06 eigval : 493.47 497.55 503.69 515.39 517.83 521.65 eigval : 527.08 536.10 543.97 552.72 555.90 559.13 eigval : 560.34 564.16 569.84 578.42 581.40 584.91 eigval : 594.53 596.93 600.08 609.60 618.76 624.79 eigval : 633.17 638.51 640.27 651.79 652.60 664.91 eigval : 675.40 680.17 682.09 699.84 704.77 711.47 eigval : 715.21 721.81 732.15 737.35 763.51 766.99 eigval : 769.72 771.99 774.47 777.50 779.06 781.27 eigval : 788.95 793.21 801.24 818.71 820.53 824.65 eigval : 828.01 832.33 835.95 863.46 874.62 875.58 eigval : 876.86 886.53 890.61 893.62 894.61 900.37 eigval : 901.03 905.22 907.94 914.41 915.87 918.78 eigval : 935.55 941.12 945.46 947.54 957.16 973.65 eigval : 974.33 976.03 977.68 982.41 986.84 990.99 eigval : 994.29 998.92 999.25 1003.26 1003.56 1008.02 eigval : 1008.63 1009.63 1027.62 1031.30 1032.89 1044.55 eigval : 1046.14 1055.30 1064.82 1081.07 1086.46 1092.79 eigval : 1101.78 1105.71 1110.97 1116.32 1132.38 1133.09 eigval : 1136.43 1151.46 1153.18 1159.90 1162.88 1168.07 eigval : 1173.81 1176.04 1176.37 1185.18 1186.11 1187.12 eigval : 1188.29 1193.01 1194.85 1196.83 1202.03 1210.49 eigval : 1215.70 1217.38 1220.71 1226.79 1231.13 1231.40 eigval : 1232.74 1233.90 1237.20 1241.42 1246.09 1253.72 eigval : 1256.42 1259.51 1270.69 1274.91 1293.04 1298.96 eigval : 1300.89 1307.41 1312.65 1313.72 1315.65 1324.40 eigval : 1331.80 1332.42 1335.15 1335.98 1337.13 1337.65 eigval : 1346.34 1353.85 1364.84 1365.60 1370.55 1371.03 eigval : 1372.25 1377.08 1391.80 1416.33 1422.39 1424.79 eigval : 1436.26 1441.25 1442.64 1443.06 1446.31 1446.83 eigval : 1448.25 1449.14 1452.92 1453.65 1455.26 1456.99 eigval : 1457.73 1459.21 1463.01 1463.95 1467.64 1467.87 eigval : 1471.66 1480.59 1488.64 1490.70 1496.69 1500.80 eigval : 1535.41 1539.53 1548.69 1555.72 1559.96 1566.80 eigval : 1567.95 1580.76 1584.73 1589.49 1594.26 1609.92 eigval : 1630.36 1661.76 1691.40 1706.29 1712.99 1716.46 eigval : 2789.92 2820.01 2820.93 2869.12 2880.36 2893.05 eigval : 2894.41 2957.82 2966.02 2968.68 2968.81 2979.38 eigval : 2989.75 2990.41 2990.59 2998.63 3013.01 3018.26 eigval : 3019.65 3026.20 3028.12 3028.69 3032.40 3033.28 eigval : 3036.07 3043.37 3056.74 3059.47 3062.19 3066.37 eigval : 3087.84 3094.92 3096.29 3099.01 3106.66 3112.29 eigval : 3113.21 3115.32 3115.99 3118.78 3118.88 3122.83 eigval : 3129.09 3133.01 3150.86 3256.63 3309.67 3378.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8484942 -23.0887 ... ... ... ... 173 2.0000 -0.4138095 -11.2603 174 2.0000 -0.4129610 -11.2372 175 2.0000 -0.4086384 -11.1196 176 2.0000 -0.4055690 -11.0361 177 2.0000 -0.4050233 -11.0212 178 2.0000 -0.4005951 -10.9007 179 2.0000 -0.3846879 -10.4679 180 2.0000 -0.3753640 -10.2142 181 2.0000 -0.3710405 -10.0965 182 2.0000 -0.3637304 -9.8976 183 2.0000 -0.3615370 -9.8379 184 2.0000 -0.3511144 -9.5543 185 1.8855 -0.3153078 -8.5800 (HOMO) 186 0.1081 -0.3099271 -8.4335 (LUMO) 187 0.0064 -0.3071943 -8.3592 188 0.0000 -0.3006755 -8.1818 189 -0.2813196 -7.6551 190 -0.2799268 -7.6172 191 -0.2694181 -7.3312 192 -0.2673463 -7.2749 193 -0.2647710 -7.2048 194 -0.2629483 -7.1552 195 -0.2475489 -6.7361 196 -0.2465970 -6.7102 ... ... ... 341 1.0127998 27.5597 ------------------------------------------------------------- HL-Gap 0.0053807 Eh 0.1464 eV Fermi-level -0.3126465 Eh -8.5075 eV # Z covCN q C6AA α(0) 1 7 N 2.705 -0.200 25.354 7.478 2 42 Mo 7.242 0.683 352.726 38.628 3 7 N 2.640 -0.325 28.357 7.909 4 6 C 3.745 0.046 19.861 6.357 5 6 C 3.746 0.019 20.327 6.431 6 7 N 2.731 -0.156 24.372 7.332 7 6 C 3.747 0.001 20.628 6.478 8 6 C 3.750 0.004 20.581 6.470 9 6 C 3.749 0.006 20.540 6.464 10 6 C 3.754 0.006 20.535 6.462 11 7 N 2.692 -0.210 25.581 7.512 12 1 H 0.924 0.064 2.150 2.293 13 1 H 0.923 0.050 2.316 2.380 14 1 H 0.923 0.040 2.444 2.445 15 1 H 0.924 0.039 2.458 2.452 16 1 H 0.923 0.048 2.350 2.397 17 1 H 0.924 0.065 2.138 2.286 18 1 H 0.924 0.031 2.570 2.507 19 1 H 0.923 0.033 2.549 2.497 20 1 H 0.923 0.010 2.885 2.656 21 1 H 0.923 0.004 2.984 2.702 22 1 H 0.924 0.035 2.512 2.478 23 1 H 0.922 0.004 2.993 2.706 24 6 C 3.758 -0.154 23.530 6.916 25 6 C 2.747 0.281 22.238 7.722 26 8 O 0.858 -0.447 22.635 6.379 27 7 N 2.698 -0.172 24.726 7.385 28 6 C 2.902 0.077 26.275 8.405 29 6 C 2.929 -0.050 29.242 8.868 30 6 C 2.915 -0.049 29.209 8.862 31 6 C 2.788 0.164 24.453 8.100 32 9 F 0.786 -0.236 11.609 4.025 33 6 C 2.965 -0.030 28.742 8.794 34 6 C 2.820 0.250 22.816 7.827 35 8 O 0.857 -0.374 21.176 6.170 36 6 C 3.810 -0.096 22.322 6.725 37 6 C 2.974 0.033 27.260 8.564 38 6 C 2.915 -0.071 29.776 8.948 39 6 C 2.876 0.051 26.855 8.495 40 7 N 2.715 -0.144 24.120 7.294 41 6 C 3.386 0.163 21.347 7.178 42 6 C 2.914 -0.081 30.024 8.985 43 6 C 2.928 -0.052 29.287 8.875 44 6 C 3.758 -0.157 23.586 6.924 45 6 C 2.746 0.279 22.270 7.727 46 8 O 0.858 -0.463 22.975 6.426 47 7 N 2.697 -0.144 24.128 7.295 48 6 C 2.899 0.068 26.480 8.437 49 6 C 2.928 -0.051 29.265 8.872 50 6 C 2.915 -0.044 29.085 8.844 51 6 C 2.784 0.163 24.462 8.101 52 9 F 0.787 -0.231 11.565 4.017 53 6 C 2.963 -0.033 28.822 8.806 54 6 C 2.837 0.237 23.048 7.867 55 8 O 0.858 -0.411 21.900 6.274 56 6 C 3.810 -0.090 22.205 6.708 57 6 C 2.988 0.035 27.198 8.555 58 6 C 2.915 -0.070 29.756 8.945 59 6 C 2.875 0.052 26.831 8.491 60 7 N 2.700 -0.157 24.397 7.336 61 6 C 3.377 0.167 21.457 7.223 62 6 C 2.914 -0.084 30.113 8.999 63 6 C 2.933 -0.045 29.107 8.848 64 6 C 3.758 -0.151 23.479 6.908 65 6 C 2.747 0.284 22.192 7.714 66 8 O 0.857 -0.442 22.534 6.365 67 7 N 2.699 -0.166 24.600 7.366 68 6 C 2.902 0.085 26.103 8.377 69 6 C 2.924 -0.038 28.949 8.823 70 6 C 2.916 -0.043 29.072 8.842 71 6 C 2.786 0.160 24.528 8.112 72 9 F 0.786 -0.237 11.621 4.027 73 6 C 2.966 -0.029 28.714 8.789 74 6 C 2.822 0.251 22.787 7.822 75 8 O 0.857 -0.397 21.626 6.235 76 6 C 3.809 -0.091 22.236 6.712 77 6 C 2.971 0.031 27.298 8.570 78 6 C 2.916 -0.080 29.997 8.981 79 6 C 2.872 0.049 26.898 8.502 80 7 N 2.701 -0.170 24.673 7.377 81 6 C 3.315 0.168 22.601 7.580 82 6 C 2.914 -0.087 30.180 9.009 83 6 C 2.936 -0.045 29.130 8.852 84 1 H 0.925 0.079 1.994 2.208 85 1 H 0.925 0.069 2.092 2.262 86 1 H 0.925 0.083 1.946 2.181 87 1 H 0.860 0.222 0.999 1.565 88 1 H 0.926 0.069 2.095 2.263 89 1 H 0.926 0.075 2.033 2.229 90 1 H 0.924 0.086 1.914 2.164 91 1 H 0.924 0.095 1.834 2.118 92 1 H 0.926 0.067 2.119 2.276 93 1 H 0.925 0.056 2.244 2.343 94 1 H 0.926 0.046 2.366 2.405 95 1 H 0.926 0.096 1.823 2.111 96 1 H 0.925 0.082 1.956 2.187 97 1 H 0.925 0.084 1.941 2.178 98 1 H 0.925 0.085 1.931 2.173 99 1 H 0.860 0.196 1.125 1.662 100 1 H 0.926 0.074 2.037 2.232 101 1 H 0.926 0.086 1.919 2.166 102 1 H 0.925 0.086 1.923 2.168 103 1 H 0.925 0.073 2.056 2.242 104 1 H 0.926 0.055 2.264 2.353 105 1 H 0.925 0.054 2.275 2.359 106 1 H 0.926 0.045 2.387 2.416 107 1 H 0.926 0.078 1.996 2.209 108 1 H 0.925 0.080 1.979 2.200 109 1 H 0.925 0.066 2.130 2.283 110 1 H 0.925 0.072 2.063 2.246 111 1 H 0.860 0.223 0.998 1.565 112 1 H 0.926 0.092 1.858 2.131 113 1 H 0.926 0.082 1.962 2.190 114 1 H 0.924 0.094 1.844 2.124 115 1 H 0.924 0.085 1.930 2.172 116 1 H 0.926 0.059 2.212 2.326 117 1 H 0.925 0.068 2.109 2.271 118 1 H 0.926 0.023 2.686 2.563 119 1 H 0.926 0.063 2.162 2.299 120 7 N 0.857 -0.482 33.149 8.361 Mol. C6AA /au·bohr⁶ : 192143.061374 Mol. C8AA /au·bohr⁸ : 5059672.966222 Mol. α(0) /au : 688.698176 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 3.421 -- 41 C 1.362 8 C 1.003 2 Mo 0.686 40 N 0.102 2 42 Mo 7.006 -- 120 N 2.666 1 N 0.686 11 N 0.668 40 N 0.644 80 N 0.635 60 N 0.615 3 N 0.375 3 7 N 3.222 -- 81 C 1.435 4 C 1.019 2 Mo 0.375 80 N 0.108 4 6 C 3.990 -- 3 N 1.019 5 C 0.987 20 H 0.959 21 H 0.952 5 6 C 3.986 -- 6 N 1.012 4 C 0.987 22 H 0.968 23 H 0.963 6 7 N 3.208 -- 5 C 1.012 9 C 1.009 7 C 1.008 7 6 C 3.980 -- 6 N 1.008 15 H 0.970 8 C 0.969 14 H 0.964 8 6 C 3.979 -- 1 N 1.003 7 C 0.969 13 H 0.959 12 H 0.952 9 6 C 3.982 -- 6 N 1.009 10 C 0.974 18 H 0.968 19 H 0.961 10 6 C 3.980 -- 11 N 1.003 9 C 0.974 16 H 0.958 17 H 0.954 11 7 N 3.406 -- 61 C 1.367 10 C 1.003 2 Mo 0.668 60 N 0.103 12 1 H 0.994 -- 8 C 0.952 13 1 H 0.996 -- 8 C 0.959 14 1 H 0.997 -- 7 C 0.964 15 1 H 0.998 -- 7 C 0.970 16 1 H 0.997 -- 10 C 0.958 17 1 H 0.994 -- 10 C 0.954 18 1 H 0.999 -- 9 C 0.968 19 1 H 0.998 -- 9 C 0.961 20 1 H 0.998 -- 4 C 0.959 21 1 H 0.996 -- 4 C 0.952 22 1 H 0.998 -- 5 C 0.968 23 1 H 0.999 -- 5 C 0.963 24 6 C 3.990 -- 25 C 0.991 86 H 0.978 85 H 0.974 84 H 0.956 25 6 C 3.941 -- 26 O 1.688 27 N 1.201 24 C 0.991 26 8 O 2.001 -- 25 C 1.688 27 N 0.156 27 7 N 3.504 -- 25 C 1.201 28 C 1.105 87 H 0.888 26 O 0.156 28 6 C 3.971 -- 43 C 1.376 29 C 1.344 27 N 1.105 29 6 C 3.986 -- 30 C 1.461 28 C 1.344 88 H 0.959 30 6 C 3.986 -- 29 C 1.461 31 C 1.388 89 H 0.962 31 6 C 3.880 -- 30 C 1.388 33 C 1.348 32 F 0.949 32 9 F 1.074 -- 31 C 0.949 33 6 C 3.986 -- 43 C 1.390 31 C 1.348 34 C 1.010 34 6 C 3.916 -- 35 O 1.832 33 C 1.010 36 C 0.970 35 8 O 2.064 -- 34 C 1.832 36 6 C 3.991 -- 37 C 1.004 34 C 0.970 90 H 0.956 91 H 0.935 37 6 C 3.972 -- 42 C 1.507 38 C 1.308 36 C 1.004 38 6 C 3.976 -- 39 C 1.478 37 C 1.308 92 H 0.963 39 6 C 3.970 -- 38 C 1.478 40 N 1.348 93 H 0.942 40 7 N 3.518 -- 39 C 1.348 41 C 1.183 2 Mo 0.644 1 N 0.102 41 6 C 3.967 -- 1 N 1.362 42 C 1.217 40 N 1.183 42 6 C 3.980 -- 37 C 1.507 41 C 1.217 94 H 0.962 43 6 C 3.981 -- 33 C 1.390 28 C 1.376 95 H 0.950 44 6 C 3.987 -- 45 C 0.997 97 H 0.980 98 H 0.961 96 H 0.959 45 6 C 3.937 -- 46 O 1.650 47 N 1.217 44 C 0.997 46 8 O 1.992 -- 45 C 1.650 47 N 0.156 47 7 N 3.512 -- 45 C 1.217 48 C 1.081 99 H 0.929 46 O 0.156 48 6 C 3.964 -- 63 C 1.395 49 C 1.342 47 N 1.081 49 6 C 3.954 -- 50 C 1.451 48 C 1.342 100 H 0.963 50 6 C 3.981 -- 49 C 1.451 51 C 1.399 101 H 0.962 51 6 C 3.862 -- 50 C 1.399 53 C 1.338 52 F 0.951 52 9 F 1.083 -- 51 C 0.951 53 6 C 3.966 -- 63 C 1.365 51 C 1.338 54 C 1.028 54 6 C 3.868 -- 55 O 1.769 53 C 1.028 56 C 0.966 55 8 O 1.996 -- 54 C 1.769 56 6 C 3.989 -- 57 C 0.982 103 H 0.967 54 C 0.966 102 H 0.955 57 6 C 3.968 -- 62 C 1.505 58 C 1.303 56 C 0.982 58 6 C 3.976 -- 59 C 1.482 57 C 1.303 104 H 0.967 59 6 C 3.972 -- 58 C 1.482 60 N 1.348 105 H 0.943 60 7 N 3.497 -- 59 C 1.348 61 C 1.186 2 Mo 0.615 11 N 0.103 61 6 C 3.967 -- 11 N 1.367 62 C 1.213 60 N 1.186 62 6 C 3.977 -- 57 C 1.505 61 C 1.213 106 H 0.960 63 6 C 3.966 -- 48 C 1.395 53 C 1.365 107 H 0.955 64 6 C 3.991 -- 65 C 0.986 108 H 0.982 110 H 0.968 109 H 0.965 65 6 C 3.941 -- 66 O 1.698 67 N 1.199 64 C 0.986 66 8 O 2.008 -- 65 C 1.698 67 N 0.157 67 7 N 3.506 -- 65 C 1.199 68 C 1.106 111 H 0.891 66 O 0.157 68 6 C 3.970 -- 83 C 1.365 69 C 1.354 67 N 1.106 69 6 C 3.981 -- 70 C 1.447 68 C 1.354 112 H 0.957 70 6 C 3.987 -- 69 C 1.447 71 C 1.405 113 H 0.962 71 6 C 3.878 -- 70 C 1.405 73 C 1.334 72 F 0.946 72 9 F 1.072 -- 71 C 0.946 73 6 C 3.985 -- 83 C 1.397 71 C 1.334 74 C 1.022 74 6 C 3.903 -- 75 O 1.784 73 C 1.022 76 C 0.991 75 8 O 2.054 -- 74 C 1.784 76 6 C 3.991 -- 74 C 0.991 77 C 0.984 115 H 0.952 114 H 0.939 77 6 C 3.980 -- 82 C 1.542 78 C 1.286 76 C 0.984 78 6 C 3.970 -- 79 C 1.489 77 C 1.286 116 H 0.967 79 6 C 3.971 -- 78 C 1.489 80 N 1.345 117 H 0.943 80 7 N 3.501 -- 79 C 1.345 81 C 1.166 2 Mo 0.635 3 N 0.108 81 6 C 3.970 -- 3 N 1.435 82 C 1.189 80 N 1.166 82 6 C 3.980 -- 77 C 1.542 81 C 1.189 118 H 0.960 83 6 C 3.984 -- 73 C 1.397 68 C 1.365 119 H 0.961 84 1 H 0.993 -- 24 C 0.956 85 1 H 0.995 -- 24 C 0.974 86 1 H 0.993 -- 24 C 0.978 87 1 H 0.950 -- 27 N 0.888 88 1 H 0.995 -- 29 C 0.959 89 1 H 0.993 -- 30 C 0.962 90 1 H 0.991 -- 36 C 0.956 91 1 H 0.990 -- 36 C 0.935 92 1 H 0.994 -- 38 C 0.963 93 1 H 0.994 -- 39 C 0.942 94 1 H 0.997 -- 42 C 0.962 95 1 H 0.991 -- 43 C 0.950 96 1 H 0.993 -- 44 C 0.959 97 1 H 0.993 -- 44 C 0.980 98 1 H 0.992 -- 44 C 0.961 99 1 H 0.961 -- 47 N 0.929 100 1 H 0.994 -- 49 C 0.963 101 1 H 0.992 -- 50 C 0.962 102 1 H 0.991 -- 56 C 0.955 103 1 H 0.993 -- 56 C 0.967 104 1 H 0.995 -- 58 C 0.967 105 1 H 0.995 -- 59 C 0.943 106 1 H 0.998 -- 62 C 0.960 107 1 H 0.994 -- 63 C 0.955 108 1 H 0.993 -- 64 C 0.982 109 1 H 0.995 -- 64 C 0.965 110 1 H 0.994 -- 64 C 0.968 111 1 H 0.950 -- 67 N 0.891 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.992 -- 70 C 0.962 114 1 H 0.989 -- 76 C 0.939 115 1 H 0.991 -- 76 C 0.952 116 1 H 0.994 -- 78 C 0.967 117 1 H 0.993 -- 79 C 0.943 118 1 H 0.999 -- 82 C 0.960 119 1 H 0.996 -- 83 C 0.961 120 7 N 2.882 -- 2 Mo 2.666 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.305 -0.397 0.580 full: 2.665 -1.726 1.962 9.487 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 22.681 -15.723 -41.385 46.850 -23.924 18.704 q+dip: 23.148 -0.734 -61.932 39.607 -29.447 38.784 full: 18.585 -1.152 -63.086 35.688 -31.021 44.501 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1063.9538497 center of mass at/Å : -4.8853922 -0.2307700 5.5920009 moments of inertia/u·Å² : 0.1278400E+05 0.1702438E+05 0.1964509E+05 rotational constants/cm⁻¹ : 0.1318651E-02 0.9902056E-03 0.8581092E-03 * 111 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.1481947 3 7 N 4 6 C 1.4344495 4 6 C 5 6 C 1.5369398 5 6 C 6 7 N 1.4409830 6 7 N 7 6 C 1.4459959 1 7 N 8 6 C 1.4408752 6 7 N 9 6 C 1.4434337 2 42 Mo 11 7 N 2.1727918 (max) 10 6 C 11 7 N 1.4430498 8 6 C 12 1 H 1.0919380 8 6 C 13 1 H 1.0980726 7 6 C 14 1 H 1.0992237 7 6 C 15 1 H 1.0927802 10 6 C 16 1 H 1.0979885 10 6 C 17 1 H 1.0906420 9 6 C 18 1 H 1.0929453 9 6 C 19 1 H 1.1030817 4 6 C 20 1 H 1.0995150 4 6 C 21 1 H 1.1033459 5 6 C 22 1 H 1.0913519 5 6 C 23 1 H 1.1053512 25 6 C 26 8 O 1.2156515 25 6 C 27 7 N 1.3644899 27 7 N 28 6 C 1.3902798 28 6 C 29 6 C 1.3971489 29 6 C 30 6 C 1.3786636 30 6 C 31 6 C 1.3835655 31 6 C 33 6 C 1.3928652 34 6 C 35 8 O 1.2099913 37 6 C 38 6 C 1.4063181 38 6 C 39 6 C 1.3749156 2 42 Mo 40 7 N 2.1618414 39 6 C 40 7 N 1.3312485 1 7 N 41 6 C 1.3208864 40 7 N 41 6 C 1.3594502 37 6 C 42 6 C 1.3760186 41 6 C 42 6 C 1.4185973 28 6 C 43 6 C 1.3917690 33 6 C 43 6 C 1.3922329 45 6 C 46 8 O 1.2201277 45 6 C 47 7 N 1.3607563 47 7 N 48 6 C 1.3985523 48 6 C 49 6 C 1.3982526 49 6 C 50 6 C 1.3804672 50 6 C 51 6 C 1.3829964 51 6 C 53 6 C 1.3959089 54 6 C 55 8 O 1.2185019 57 6 C 58 6 C 1.4062746 58 6 C 59 6 C 1.3751532 59 6 C 60 7 N 1.3324301 11 7 N 61 6 C 1.3210489 60 7 N 61 6 C 1.3592224 57 6 C 62 6 C 1.3747629 61 6 C 62 6 C 1.4197976 48 6 C 63 6 C 1.3873931 53 6 C 63 6 C 1.3996324 65 6 C 66 8 O 1.2139649 65 6 C 67 7 N 1.3647005 67 7 N 68 6 C 1.3889047 68 6 C 69 6 C 1.3955688 69 6 C 70 6 C 1.3820489 70 6 C 71 6 C 1.3803328 71 6 C 73 6 C 1.3938570 74 6 C 75 8 O 1.2175008 77 6 C 78 6 C 1.4111213 78 6 C 79 6 C 1.3739276 2 42 Mo 80 7 N 2.1472099 79 6 C 80 7 N 1.3302385 3 7 N 81 6 C 1.3103588 80 7 N 81 6 C 1.3678900 77 6 C 82 6 C 1.3686300 81 6 C 82 6 C 1.4250596 68 6 C 83 6 C 1.3939178 73 6 C 83 6 C 1.3908923 24 6 C 84 1 H 1.0886049 24 6 C 85 1 H 1.0863596 24 6 C 86 1 H 1.0864190 27 7 N 87 1 H 1.0199038 29 6 C 88 1 H 1.0793199 30 6 C 89 1 H 1.0776118 36 6 C 90 1 H 1.0918933 36 6 C 91 1 H 1.0916171 38 6 C 92 1 H 1.0769272 39 6 C 93 1 H 1.0843658 42 6 C 94 1 H 1.0789160 43 6 C 95 1 H 1.0750583 44 6 C 96 1 H 1.0888763 44 6 C 97 1 H 1.0868078 44 6 C 98 1 H 1.0881291 47 7 N 99 1 H 1.0144446 (min) 49 6 C 100 1 H 1.0790808 50 6 C 101 1 H 1.0782329 56 6 C 102 1 H 1.0855521 56 6 C 103 1 H 1.0897893 58 6 C 104 1 H 1.0770881 59 6 C 105 1 H 1.0850501 62 6 C 106 1 H 1.0779738 63 6 C 107 1 H 1.0775223 64 6 C 108 1 H 1.0860570 64 6 C 109 1 H 1.0878192 64 6 C 110 1 H 1.0872772 67 7 N 111 1 H 1.0171792 69 6 C 112 1 H 1.0769074 70 6 C 113 1 H 1.0782465 76 6 C 114 1 H 1.0929878 76 6 C 115 1 H 1.0906277 78 6 C 116 1 H 1.0768291 79 6 C 117 1 H 1.0843645 82 6 C 118 1 H 1.0777478 83 6 C 119 1 H 1.0802693 2 42 Mo 120 7 N 1.7199046 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0870348 1.1053512 1.0750583 6 C 6 C 31 1.3962913 1.5369398 1.3686300 1 H 7 N 3 1.0171759 1.0199038 1.0144446 6 C 7 N 21 1.3785355 1.4459959 1.3103588 6 C 8 O 6 1.2159564 1.2201277 1.2099913 7 N 42 Mo 5 2.0699885 2.1727918 1.7199046 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -10.08 8.29 13.95 15.55 21.33 24.88 eigval : 29.84 37.15 38.11 39.30 42.08 45.25 eigval : 48.62 53.29 61.46 62.15 63.48 69.07 eigval : 73.27 74.64 77.30 80.07 82.42 91.87 eigval : 96.62 98.17 102.37 106.90 113.12 114.81 eigval : 117.36 119.57 120.86 124.65 125.78 131.96 eigval : 137.02 143.69 147.63 150.00 152.61 162.75 eigval : 167.98 170.01 172.52 177.21 181.79 186.69 eigval : 193.19 202.20 203.32 208.47 219.73 231.68 eigval : 238.16 244.72 252.54 265.92 272.70 284.23 eigval : 289.94 290.84 295.96 298.12 307.98 308.28 eigval : 310.26 311.92 314.61 333.62 339.78 345.82 eigval : 349.45 361.84 362.63 364.64 365.33 366.17 eigval : 368.28 370.06 380.40 400.27 410.12 412.45 eigval : 413.72 417.20 421.23 429.07 445.24 454.54 eigval : 466.89 474.42 477.43 481.47 487.41 490.06 eigval : 493.47 497.55 503.69 515.39 517.83 521.65 eigval : 527.08 536.10 543.97 552.72 555.90 559.13 eigval : 560.34 564.16 569.84 578.42 581.40 584.91 eigval : 594.53 596.93 600.08 609.60 618.76 624.79 eigval : 633.17 638.51 640.27 651.79 652.60 664.91 eigval : 675.40 680.17 682.09 699.84 704.77 711.47 eigval : 715.21 721.81 732.15 737.35 763.51 766.99 eigval : 769.72 771.99 774.47 777.50 779.06 781.27 eigval : 788.95 793.21 801.24 818.71 820.53 824.65 eigval : 828.01 832.33 835.95 863.46 874.62 875.58 eigval : 876.86 886.53 890.61 893.62 894.61 900.37 eigval : 901.03 905.22 907.94 914.41 915.87 918.78 eigval : 935.55 941.12 945.46 947.54 957.16 973.65 eigval : 974.33 976.03 977.68 982.41 986.84 990.99 eigval : 994.29 998.92 999.25 1003.26 1003.56 1008.02 eigval : 1008.63 1009.63 1027.62 1031.30 1032.89 1044.55 eigval : 1046.14 1055.30 1064.82 1081.07 1086.46 1092.79 eigval : 1101.78 1105.71 1110.97 1116.32 1132.38 1133.09 eigval : 1136.43 1151.46 1153.18 1159.90 1162.88 1168.07 eigval : 1173.81 1176.04 1176.37 1185.18 1186.11 1187.12 eigval : 1188.29 1193.01 1194.85 1196.83 1202.03 1210.49 eigval : 1215.70 1217.38 1220.71 1226.79 1231.13 1231.40 eigval : 1232.74 1233.90 1237.20 1241.42 1246.09 1253.72 eigval : 1256.42 1259.51 1270.69 1274.91 1293.04 1298.96 eigval : 1300.89 1307.41 1312.65 1313.72 1315.65 1324.40 eigval : 1331.80 1332.42 1335.15 1335.98 1337.13 1337.65 eigval : 1346.34 1353.85 1364.84 1365.60 1370.55 1371.03 eigval : 1372.25 1377.08 1391.80 1416.33 1422.39 1424.79 eigval : 1436.26 1441.25 1442.64 1443.06 1446.31 1446.83 eigval : 1448.25 1449.14 1452.92 1453.65 1455.26 1456.99 eigval : 1457.73 1459.21 1463.01 1463.95 1467.64 1467.87 eigval : 1471.66 1480.59 1488.64 1490.70 1496.69 1500.80 eigval : 1535.41 1539.53 1548.69 1555.72 1559.96 1566.80 eigval : 1567.95 1580.76 1584.73 1589.49 1594.26 1609.92 eigval : 1630.36 1661.76 1691.40 1706.29 1712.99 1716.46 eigval : 2789.92 2820.01 2820.93 2869.12 2880.36 2893.05 eigval : 2894.41 2957.82 2966.02 2968.68 2968.81 2979.38 eigval : 2989.75 2990.41 2990.59 2998.63 3013.01 3018.26 eigval : 3019.65 3026.20 3028.12 3028.69 3032.40 3033.28 eigval : 3036.07 3043.37 3056.74 3059.47 3062.19 3066.37 eigval : 3087.84 3094.92 3096.29 3099.01 3106.66 3112.29 eigval : 3113.21 3115.32 3115.99 3118.78 3118.88 3122.83 eigval : 3129.09 3133.01 3150.86 3256.63 3309.67 3378.85 reduced masses (amu) 1: 23.48 2: 12.77 3: 17.00 4: 22.48 5: 22.06 6: 12.93 7: 13.44 8: 14.51 9: 14.98 10: 13.36 11: 13.72 12: 13.42 13: 16.06 14: 13.61 15: 13.60 16: 12.97 17: 15.20 18: 13.76 19: 15.19 20: 13.66 21: 13.05 22: 12.76 23: 13.01 24: 14.39 25: 12.90 26: 12.11 27: 12.69 28: 12.44 29: 8.66 30: 14.03 31: 12.36 32: 12.52 33: 13.09 34: 11.91 35: 6.75 36: 9.25 37: 16.50 38: 11.44 39: 12.82 40: 11.67 41: 13.04 42: 14.03 43: 14.31 44: 11.97 45: 15.97 46: 6.26 47: 13.67 48: 17.54 49: 15.61 50: 15.08 51: 14.04 52: 13.04 53: 17.46 54: 13.56 55: 16.02 56: 14.71 57: 13.22 58: 14.28 59: 19.15 60: 17.58 61: 20.97 62: 14.54 63: 20.96 64: 19.90 65: 21.85 66: 18.23 67: 12.66 68: 27.20 69: 27.66 70: 15.83 71: 16.18 72: 14.33 73: 12.67 74: 13.23 75: 21.55 76: 12.73 77: 11.55 78: 13.44 79: 13.80 80: 12.46 81: 10.31 82: 12.04 83: 11.64 84: 12.36 85: 11.36 86: 11.31 87: 11.54 88: 9.50 89: 10.60 90: 11.54 91: 12.52 92: 9.78 93: 10.33 94: 9.65 95: 12.03 96: 8.06 97: 10.64 98: 11.34 99: 10.92 100: 12.26 101: 11.28 102: 10.97 103: 11.56 104: 11.19 105: 10.78 106: 10.58 107: 11.51 108: 11.38 109: 11.44 110: 11.25 111: 10.39 112: 11.13 113: 10.05 114: 9.92 115: 10.05 116: 10.21 117: 11.19 118: 11.53 119: 11.34 120: 11.07 121: 11.81 122: 10.94 123: 11.14 124: 11.28 125: 10.96 126: 11.57 127: 3.55 128: 11.89 129: 11.16 130: 11.52 131: 11.36 132: 11.28 133: 11.67 134: 11.73 135: 11.71 136: 11.36 137: 11.62 138: 10.89 139: 10.25 140: 3.55 141: 10.74 142: 3.01 143: 9.08 144: 11.58 145: 8.24 146: 10.16 147: 8.76 148: 9.30 149: 11.82 150: 10.76 151: 7.30 152: 7.01 153: 6.58 154: 3.88 155: 4.43 156: 3.71 157: 4.25 158: 4.63 159: 3.87 160: 6.78 161: 3.16 162: 3.57 163: 6.71 164: 3.13 165: 7.60 166: 3.42 167: 3.87 168: 3.97 169: 3.73 170: 10.33 171: 7.71 172: 3.47 173: 3.60 174: 11.10 175: 11.00 176: 7.96 177: 7.55 178: 8.91 179: 8.76 180: 10.86 181: 11.56 182: 10.70 183: 10.93 184: 10.10 185: 10.36 186: 9.98 187: 10.63 188: 5.77 189: 6.16 190: 8.23 191: 6.41 192: 6.55 193: 6.35 194: 6.79 195: 11.66 196: 19.31 197: 9.67 198: 8.43 199: 9.07 200: 7.12 201: 7.92 202: 7.42 203: 5.32 204: 3.84 205: 9.14 206: 9.26 207: 6.10 208: 8.88 209: 6.04 210: 4.61 211: 3.26 212: 4.35 213: 4.32 214: 4.53 215: 5.28 216: 5.37 217: 7.21 218: 6.81 219: 7.62 220: 5.92 221: 5.82 222: 6.06 223: 6.47 224: 6.37 225: 7.40 226: 5.63 227: 3.51 228: 2.94 229: 6.48 230: 6.42 231: 6.13 232: 3.97 233: 5.10 234: 5.17 235: 4.66 236: 4.57 237: 4.27 238: 3.79 239: 4.62 240: 6.29 241: 10.01 242: 5.73 243: 5.36 244: 9.48 245: 4.80 246: 5.88 247: 9.32 248: 9.00 249: 6.82 250: 9.98 251: 9.53 252: 4.28 253: 11.75 254: 10.38 255: 9.84 256: 10.66 257: 10.59 258: 11.34 259: 4.04 260: 5.47 261: 3.78 262: 3.39 263: 9.98 264: 3.54 265: 3.28 266: 10.76 267: 10.59 268: 2.44 269: 6.01 270: 4.63 271: 6.82 272: 9.26 273: 8.47 274: 7.81 275: 3.35 276: 5.73 277: 3.05 278: 5.62 279: 2.66 280: 4.67 281: 1.67 282: 2.46 283: 1.72 284: 2.20 285: 2.41 286: 8.85 287: 10.10 288: 7.56 289: 4.28 290: 2.72 291: 5.72 292: 8.18 293: 11.30 294: 11.01 295: 12.13 296: 12.15 297: 11.62 298: 11.79 299: 12.06 300: 11.65 301: 11.64 302: 11.61 303: 11.73 304: 11.61 305: 11.81 306: 11.87 307: 13.05 308: 13.35 309: 13.11 310: 13.24 311: 13.43 312: 13.19 313: 1.69 314: 1.75 315: 1.78 316: 1.73 317: 1.56 318: 1.77 319: 1.75 320: 1.65 321: 1.68 322: 1.74 323: 1.81 324: 1.88 325: 1.70 326: 1.61 327: 1.70 328: 1.66 329: 1.72 330: 1.87 331: 1.75 332: 1.81 333: 1.57 334: 1.79 335: 1.81 336: 1.61 337: 1.81 338: 1.63 339: 1.77 340: 1.73 341: 1.78 342: 1.76 343: 1.83 344: 1.82 345: 1.82 346: 1.82 347: 1.82 348: 1.81 349: 1.83 350: 1.85 351: 1.87 352: 1.85 353: 1.85 354: 1.86 355: 1.82 356: 1.87 357: 1.83 358: 1.87 359: 1.85 360: 1.83 IR intensities (km·mol⁻¹) 1: 42.29 2: 5.69 3: 11.34 4: 9.52 5: 19.79 6: 3.80 7: 54.23 8: 5.53 9: 8.21 10: 0.65 11: 11.11 12: 0.91 13: 5.06 14: 28.04 15: 2.79 16: 11.70 17: 12.05 18: 13.08 19: 57.71 20: 2.44 21: 63.81 22: 2.97 23: 11.19 24: 9.19 25: 8.03 26: 7.19 27: 5.03 28: 6.23 29: 1.36 30: 6.78 31: 31.21 32: 8.06 33: 31.62 34: 27.48 35: 53.56 36: 6.32 37: 5.43 38: 50.78 39: 4.50 40: 10.23 41: 72.38 42: 45.82 43: 13.73 44: 5.61 45: 16.74 46: 76.85 47: 65.14 48: 1.68 49: 5.49 50: 26.53 51: 17.82 52: 0.32 53: 1.08 54: 8.70 55: 18.85 56: 2.87 57: 18.63 58: 3.77 59: 10.75 60: 4.54 61: 28.54 62: 19.63 63: 4.19 64: 2.58 65: 15.67 66: 10.88 67: 57.66 68: 18.87 69: 15.04 70: 16.93 71: 6.17 72:177.76 73: 2.87 74: 33.01 75: 19.17 76: 12.86 77: 14.46 78: 6.28 79: 14.65 80: 38.89 81: 85.30 82: 42.34 83: 4.68 84: 6.81 85: 9.40 86: 5.49 87: 0.98 88: 6.09 89: 31.94 90: 16.91 91: 55.94 92: 20.27 93: 1.94 94: 14.27 95: 19.59 96: 0.96 97: 7.34 98: 13.91 99: 3.19 100: 52.81 101: 15.56 102: 25.86 103: 9.13 104: 30.40 105: 3.15 106: 31.43 107: 20.13 108: 7.28 109: 1.93 110: 8.97 111: 36.82 112: 0.36 113: 8.03 114: 28.07 115: 59.67 116: 69.45 117: 2.11 118: 12.27 119:175.91 120:320.26 121: 5.94 122: 11.42 123: 30.55 124: 3.53 125:113.54 126: 28.43 127:232.98 128: 19.90 129: 23.51 130: 2.21 131: 7.90 132: 3.42 133: 44.44 134: 17.77 135: 46.50 136: 41.85 137: 37.33 138: 58.12 139: 21.63 140:393.17 141: 19.86 142:396.09 143: 6.69 144: 42.78 145: 12.31 146: 62.22 147: 83.29 148: 50.88 149: 77.13 150: 80.01 151: 18.96 152:179.11 153: 62.50 154:136.44 155: 6.43 156:129.01 157:176.30 158: 62.44 159: 27.80 160: 19.46 161: 6.36 162: 3.11 163: 12.64 164: 2.11 165: 16.27 166: 5.50 167: 79.26 168:118.86 169: 5.59 170: 17.29 171:235.07 172: 6.00 173: 70.27 174: 46.78 175: 17.33 176: 24.74 177: 11.46 178: 81.64 179: 90.72 180: 37.09 181: 47.43 182:117.28 183: 10.94 184: 60.53 185: 71.21 186: 13.41 187: 26.55 188:269.40 189: 39.13 190: 18.96 191: 16.17 192: 30.56 193: 10.12 194:166.77 195: 19.96 196: 29.88 197:169.74 198: 6.71 199: 11.38 200: 8.10 201: 6.40 202: 51.99 203:490.29 204: 57.30 205: 93.05 206: 79.10 207:162.59 208: 19.86 209: 86.46 210:108.40 211: 92.72 212: 64.12 213: 66.68 214: 47.11 215: 38.07 216: 51.05 217: 62.77 218: 90.14 219: 50.51 220:586.53 221:403.11 222:216.59 223:229.67 224: 37.54 225:239.66 226:175.11 227: 10.72 228: 13.58 229: 2.64 230: 26.61 231:155.71 232: 19.96 233:218.93 234: 7.85 235: 78.53 236: 23.18 237:278.29 238: 36.74 239: 72.71 240:111.70 241: 41.11 242: 38.39 243: 26.67 244: 42.20 245: 81.23 246: 94.39 247:174.13 248: 18.48 249: 36.79 250: 19.52 251: 50.19 252: 17.92 253: 61.82 254: 31.22 255: 8.05 256: 9.99 257: 35.78 258: 26.32 259:136.94 260: 73.66 261:355.69 262:115.70 263:122.35 264: 49.46 265:214.85 266:391.40 267:500.79 268: 36.60 269:448.80 270:101.71 271:127.08 272: 30.44 273: 25.29 274: 90.83 275:168.40 276:120.78 277:122.70 278: 13.29 279: 69.09 280:111.50 281: 4.46 282: 9.43 283: 71.99 284: 29.64 285: 48.79 286:220.55 287:331.80 288:345.32 289:139.71 290:150.71 291:120.89 292:266.58 293: 96.82 294:326.78 295: 67.08 296:242.05 297:876.99 298:779.52 299:370.96 300: 24.47 301: 15.41 302: 71.21 303:935.86 304: 17.99 305:261.85 306:803.79 307:****** 308:****** 309:742.98 310:830.93 311:965.32 312:663.87 313:977.41 314:310.08 315:102.32 316:173.06 317:133.76 318:117.55 319:530.81 320: 95.83 321:430.48 322: 47.04 323: 15.21 324:106.82 325: 49.44 326: 6.24 327: 76.42 328: 38.81 329: 18.98 330: 54.27 331: 15.07 332: 35.04 333: 18.10 334: 23.68 335: 29.20 336: 10.77 337: 4.60 338: 82.82 339: 18.00 340: 8.70 341: 9.19 342: 3.59 343: 8.28 344:175.25 345: 71.70 346: 11.55 347: 40.39 348: 9.01 349: 20.49 350: 23.45 351: 15.70 352: 4.79 353: 37.02 354: 1.37 355: 73.52 356: 18.85 357: 3.80 358:617.51 359:478.37 360:177.05 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 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213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 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 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 1 10.077570591201646 ................................................... : SETUP : :.................................................: : # frequencies 354 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 10.08 -2.38391 ( 0.16%) -1.53101 ( 99.84%) -1.53242 2 8.29 -2.49966 ( 0.08%) -1.58889 ( 99.92%) -1.58958 3 13.95 -2.19139 ( 0.60%) -1.43473 ( 99.40%) -1.43929 4 15.55 -2.12706 ( 0.93%) -1.40256 ( 99.07%) -1.40927 5 21.33 -1.93980 ( 3.21%) -1.30887 ( 96.79%) -1.32911 6 24.88 -1.84864 ( 5.78%) -1.26325 ( 94.22%) -1.29709 7 29.84 -1.74120 ( 11.26%) -1.20945 ( 88.74%) -1.26931 8 37.15 -1.61168 ( 23.35%) -1.14455 ( 76.65%) -1.25365 9 38.11 -1.59663 ( 25.23%) -1.13701 ( 74.77%) -1.25296 10 39.30 -1.57846 ( 27.62%) -1.12790 ( 72.38%) -1.25234 11 42.08 -1.53802 ( 33.41%) -1.10761 ( 66.59%) -1.25143 12 45.25 -1.49518 ( 40.15%) -1.08612 ( 59.85%) -1.25035 13 48.62 -1.45278 ( 47.21%) -1.06482 ( 52.79%) -1.24797 14 53.29 -1.39876 ( 56.33%) -1.03768 ( 43.67%) -1.24109 15 61.46 -1.31480 ( 69.53%) -0.99543 ( 30.47%) -1.21750 16 62.15 -1.30817 ( 70.48%) -0.99209 ( 29.52%) -1.21487 17 63.48 -1.29576 ( 72.21%) -0.98584 ( 27.79%) -1.20962 18 69.07 -1.24613 ( 78.46%) -0.96081 ( 21.54%) -1.18467 19 73.27 -1.21152 ( 82.18%) -0.94333 ( 17.82%) -1.16373 20 74.64 -1.20071 ( 83.24%) -0.93787 ( 16.76%) -1.15665 21 77.30 -1.18014 ( 85.10%) -0.92747 ( 14.90%) -1.14250 22 80.07 -1.15959 ( 86.80%) -0.91707 ( 13.20%) -1.12757 23 82.42 -1.14263 ( 88.07%) -0.90848 ( 11.93%) -1.11470 24 91.87 -1.07926 ( 91.93%) -0.87633 ( 8.07%) -1.06289 25 96.62 -1.04991 ( 93.31%) -0.86140 ( 6.69%) -1.03730 26 98.17 -1.04065 ( 93.69%) -0.85668 ( 6.31%) -1.02905 27 102.37 -1.01631 ( 94.61%) -0.84428 ( 5.39%) -1.00705 28 106.90 -0.99117 ( 95.43%) -0.83144 ( 4.57%) -0.98387 29 113.12 -0.95846 ( 96.32%) -0.81469 ( 3.68%) -0.95317 30 114.81 -0.94988 ( 96.53%) -0.81029 ( 3.47%) -0.94503 31 117.36 -0.93720 ( 96.81%) -0.80379 ( 3.19%) -0.93295 32 119.57 -0.92644 ( 97.03%) -0.79826 ( 2.97%) -0.92264 33 120.86 -0.92026 ( 97.15%) -0.79508 ( 2.85%) -0.91669 34 124.65 -0.90249 ( 97.48%) -0.78593 ( 2.52%) -0.89955 35 125.78 -0.89733 ( 97.56%) -0.78327 ( 2.44%) -0.89455 36 131.96 -0.86978 ( 97.98%) -0.76905 ( 2.02%) -0.86775 37 137.02 -0.84827 ( 98.26%) -0.75791 ( 1.74%) -0.84669 38 143.69 -0.82115 ( 98.56%) -0.74383 ( 1.44%) -0.82003 39 147.63 -0.80577 ( 98.70%) -0.73581 ( 1.30%) -0.80486 40 150.00 -0.79672 ( 98.78%) -0.73109 ( 1.22%) -0.79592 41 152.61 -0.78695 ( 98.86%) -0.72598 ( 1.14%) -0.78625 42 162.75 -0.75063 ( 99.12%) -0.70693 ( 0.88%) -0.75024 43 167.98 -0.73283 ( 99.22%) -0.69755 ( 0.78%) -0.73256 44 170.01 -0.72610 ( 99.26%) -0.69399 ( 0.74%) -0.72586 45 172.52 -0.71789 ( 99.30%) -0.68965 ( 0.70%) -0.71770 46 177.21 -0.70293 ( 99.37%) -0.68172 ( 0.63%) -0.70280 47 181.79 -0.68871 ( 99.43%) -0.67415 ( 0.57%) -0.68863 48 186.69 -0.67395 ( 99.49%) -0.66627 ( 0.51%) -0.67391 49 193.19 -0.65505 ( 99.55%) -0.65614 ( 0.45%) -0.65505 50 202.20 -0.62999 ( 99.63%) -0.64263 ( 0.37%) -0.63004 51 203.32 -0.62695 ( 99.64%) -0.64099 ( 0.36%) -0.62700 52 208.47 -0.61330 ( 99.67%) -0.63358 ( 0.33%) -0.61337 53 219.73 -0.58478 ( 99.73%) -0.61800 ( 0.27%) -0.58486 54 231.68 -0.55631 ( 99.78%) -0.60231 ( 0.22%) -0.55641 55 238.16 -0.54161 ( 99.81%) -0.59414 ( 0.19%) -0.54171 56 244.72 -0.52722 ( 99.83%) -0.58609 ( 0.17%) -0.52733 57 252.54 -0.51066 ( 99.85%) -0.57677 ( 0.15%) -0.51076 58 265.92 -0.48378 ( 99.88%) -0.56148 ( 0.12%) -0.48387 59 272.70 -0.47078 ( 99.89%) -0.55402 ( 0.11%) -0.47088 60 284.23 -0.44964 ( 99.90%) -0.54175 ( 0.10%) -0.44972 61 289.94 -0.43956 ( 99.91%) -0.53586 ( 0.09%) -0.43964 62 290.84 -0.43800 ( 99.91%) -0.53494 ( 0.09%) -0.43808 63 295.96 -0.42923 ( 99.92%) -0.52977 ( 0.08%) -0.42932 64 298.12 -0.42559 ( 99.92%) -0.52761 ( 0.08%) -0.42567 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.210E+33 40794.359 240.877 259.892 ROT 0.158E+09 888.752 2.981 40.496 INT 0.332E+41 41683.112 243.858 300.388 TR 0.336E+29 1481.254 4.968 46.745 TOT 43164.3656 248.8258 347.1330 1452.4045 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.687868E-01 0.969336E+00 0.164934E+00 0.804402E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -206.008495709015 Eh :: ::.................................................:: :: total energy -206.812897895953 Eh :: :: zero point energy 0.900549484989 Eh :: :: G(RRHO) w/o ZPVE -0.096147298051 Eh :: :: G(RRHO) contrib. 0.804402186938 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -206.812897895953 Eh | | TOTAL ENTHALPY -205.843561615865 Eh | | TOTAL FREE ENERGY -206.008495709015 Eh | | GRADIENT NORM 0.000519242728 Eh/α | | HOMO-LUMO GAP 0.146416210991 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:37.375 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 27.538 sec * cpu-time: 0 d, 0 h, 16 min, 35.755 sec * ratio c/w: 11.375 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.956 sec * cpu-time: 0 d, 0 h, 0 min, 6.948 sec * ratio c/w: 7.267 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 31.106 sec * cpu-time: 0 d, 0 h, 6 min, 13.011 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.745 sec * cpu-time: 0 d, 0 h, 10 min, 9.994 sec * ratio c/w: 11.565 speedup