----------------------------------------------------------- | ===================== | | 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 12:27:09.878 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 119 4 fragment masses (1/2) : 1049.95 30.03 CMA distance (Bohr) : 11.404 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 348 : : # atomic orbitals 347 : : # shells 197 : : # electrons 377 : : 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 -211.6895135 -0.211690E+03 0.705E+00 1.58 0.0 T 2 -210.6415890 0.104792E+01 0.858E+00 0.37 1.0 T 3 -213.0451819 -0.240359E+01 0.351E+00 0.05 1.0 T 4 -213.2521686 -0.206987E+00 0.347E+00 1.04 1.0 T 5 -213.1119221 0.140246E+00 0.250E+00 0.68 1.0 T 6 -213.3563854 -0.244463E+00 0.895E-01 0.05 1.0 T 7 -213.3822493 -0.258639E-01 0.460E-01 0.20 1.0 T 8 -213.2495333 0.132716E+00 0.237E+00 0.08 1.0 T 9 -213.3779319 -0.128399E+00 0.789E-01 0.29 1.0 T 10 -213.3777840 0.147897E-03 0.685E-01 0.26 1.0 T 11 -213.3860689 -0.828493E-02 0.150E-01 0.07 1.0 T 12 -213.3862066 -0.137659E-03 0.356E-01 0.15 1.0 T 13 -213.3875069 -0.130037E-02 0.181E-01 0.11 1.0 T 14 -213.3888582 -0.135130E-02 0.339E-02 0.10 1.0 T 15 -213.3888926 -0.343809E-04 0.241E-02 0.10 1.0 T 16 -213.3889378 -0.451678E-04 0.406E-02 0.10 1.0 T 17 -213.3889179 0.198758E-04 0.491E-02 0.09 1.0 T 18 -213.3889798 -0.618583E-04 0.743E-03 0.10 1.2 T 19 -213.3889805 -0.699824E-06 0.695E-03 0.09 1.3 T 20 -213.3889815 -0.974298E-06 0.201E-03 0.09 4.5 T 21 -213.3889815 -0.939079E-07 0.389E-04 0.09 23.1 T 22 -213.3889815 0.148882E-07 0.114E-03 0.10 7.9 T 23 -213.3889816 -0.355492E-07 0.965E-05 0.10 93.5 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8442281 -22.9726 ... ... ... ... 183 2.0000 -0.3750709 -10.2062 184 2.0000 -0.3700057 -10.0684 185 2.0000 -0.3689918 -10.0408 186 2.0000 -0.3600059 -9.7963 187 2.0000 -0.3583977 -9.7525 188 2.0000 -0.3399795 -9.2513 189 0.8306 -0.3084937 -8.3945 (HOMO) 190 0.1104 -0.3050011 -8.2995 (LUMO) 191 0.0578 -0.3043318 -8.2813 192 0.0011 -0.3005098 -8.1773 193 -0.2759006 -7.5076 194 -0.2681162 -7.2958 ... ... ... 347 1.0970283 29.8517 ------------------------------------------------------------- HL-Gap 0.0034926 Eh 0.0950 eV Fermi-level -0.3156187 Eh -8.5884 eV SCC (total) 0 d, 0 h, 0 min, 0.941 sec SCC setup ... 0 min, 0.005 sec ( 0.525%) Dispersion ... 0 min, 0.006 sec ( 0.588%) classical contributions ... 0 min, 0.000 sec ( 0.038%) integral evaluation ... 0 min, 0.018 sec ( 1.918%) iterations ... 0 min, 0.827 sec ( 87.935%) molecular gradient ... 0 min, 0.082 sec ( 8.755%) printout ... 0 min, 0.002 sec ( 0.234%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.752031403315 Eh :: :: total w/o Gsasa/hb -210.699825867845 Eh :: :: gradient norm 0.088660381141 Eh/a0 :: :: HOMO-LUMO gap 0.095038804102 eV :: ::.................................................:: :: SCC energy -213.388981567597 Eh :: :: -> isotropic ES 0.339208407701 Eh :: :: -> anisotropic ES 0.013602901780 Eh :: :: -> anisotropic XC 0.085674479834 Eh :: :: -> dispersion -0.194094981981 Eh :: :: -> Gsolv -0.082085204198 Eh :: :: -> Gelec -0.029879668728 Eh :: :: -> Gsasa -0.056729415342 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.621218895140 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : 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 9.9871310234653544E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010137 0.010206 0.010263 0.010345 0.010377 0.010419 0.010436 0.010541 0.010650 0.010677 Highest eigenvalues 2.108010 2.110024 2.138068 2.247004 2.249101 2.251328 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -213.3889816 -0.213389E+03 0.274E-05 0.10 0.0 T 2 -213.3889816 0.341123E-08 0.367E-04 0.10 24.6 T 3 -213.3889816 -0.329243E-08 0.595E-05 0.10 151.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.081 sec * total energy : -210.7520314 Eh change -0.1051603E-09 Eh gradient norm : 0.0886600 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4084534 α lambda -0.1966214E-01 maximum displ.: 0.0996320 α in ANC's #79, #41, #26, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -213.5036878 -0.213504E+03 0.592E-01 0.03 0.0 T 2 -213.4449000 0.587878E-01 0.210E+00 0.90 1.0 T 3 -213.4984576 -0.535576E-01 0.866E-01 0.39 1.0 T 4 -213.5093985 -0.109409E-01 0.432E-01 0.04 1.0 T 5 -213.5138927 -0.449417E-02 0.386E-01 0.15 1.0 T 6 -213.4883897 0.255030E-01 0.961E-01 0.00 1.0 T 7 -213.5169598 -0.285701E-01 0.135E-01 0.08 1.0 T 8 -213.5152583 0.170150E-02 0.288E-01 0.13 1.0 T 9 -213.5170410 -0.178266E-02 0.138E-01 0.11 1.0 T 10 -213.5173812 -0.340229E-03 0.714E-02 0.10 1.0 T 11 -213.5175239 -0.142738E-03 0.563E-03 0.09 1.6 T 12 -213.5175252 -0.130770E-05 0.568E-03 0.09 1.6 T 13 -213.5175258 -0.524805E-06 0.191E-03 0.09 4.7 T 14 -213.5175252 0.586829E-06 0.509E-03 0.09 1.8 T 15 -213.5175259 -0.762957E-06 0.607E-04 0.09 14.9 T 16 -213.5175259 0.367730E-07 0.134E-03 0.09 6.7 T 17 -213.5175259 -0.418412E-07 0.292E-04 0.09 30.8 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.082 sec * total energy : -210.7653645 Eh change -0.1333307E-01 Eh gradient norm : 0.0313058 Eh/α predicted -0.1148134E-01 ( -13.89%) displ. norm : 0.4408282 α lambda -0.6374654E-02 maximum displ.: 0.1652321 α in ANC's #41, #26, #79, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -213.5473252 -0.213547E+03 0.985E-01 0.01 0.0 T 2 -213.3693034 0.178022E+00 0.374E+00 1.42 1.0 T 3 -213.5480230 -0.178720E+00 0.114E+00 0.65 1.0 T 4 -213.5703101 -0.222871E-01 0.713E-01 0.24 1.0 T 5 -213.5765419 -0.623181E-02 0.457E-01 0.14 1.0 T 6 -213.5795747 -0.303283E-02 0.337E-01 0.14 1.0 T 7 -213.5066498 0.729249E-01 0.156E+00 0.05 1.0 T 8 -213.5669769 -0.603271E-01 0.747E-01 0.03 1.0 T 9 -213.5827537 -0.157768E-01 0.375E-02 0.08 1.0 T 10 -213.5816338 0.111994E-02 0.193E-01 0.11 1.0 T 11 -213.5820863 -0.452497E-03 0.164E-01 0.10 1.0 T 12 -213.5827893 -0.702974E-03 0.365E-02 0.09 1.0 T 13 -213.5828230 -0.337708E-04 0.358E-03 0.08 2.5 T 14 -213.5828118 0.112381E-04 0.197E-02 0.09 1.0 T 15 -213.5828231 -0.113048E-04 0.289E-03 0.08 3.1 T 16 -213.5828231 -0.277534E-07 0.303E-03 0.08 3.0 T 17 -213.5828233 -0.132890E-06 0.197E-03 0.08 4.6 T 18 -213.5828234 -0.104614E-06 0.274E-04 0.08 32.9 T 19 -213.5828234 -0.354504E-09 0.294E-04 0.08 30.7 T SCC iter. ... 0 min, 0.390 sec gradient ... 0 min, 0.082 sec * total energy : -210.7692945 Eh change -0.3930076E-02 Eh gradient norm : 0.0151933 Eh/α predicted -0.3806718E-02 ( -3.14%) displ. norm : 0.5090311 α lambda -0.3873796E-02 maximum displ.: 0.1672344 α in ANC's #26, #41, #47, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -213.5689212 -0.213569E+03 0.103E+00 0.01 0.0 T 2 -213.3824291 0.186492E+00 0.381E+00 1.42 1.0 T 3 -213.5689429 -0.186514E+00 0.118E+00 0.64 1.0 T 4 -213.5932776 -0.243347E-01 0.723E-01 0.22 1.0 T 5 -213.6010403 -0.776272E-02 0.410E-01 0.12 1.0 T 6 -213.6003540 0.686374E-03 0.485E-01 0.15 1.0 T 7 -213.5586234 0.417306E-01 0.121E+00 0.03 1.0 T 8 -213.6047241 -0.461007E-01 0.144E-01 0.08 1.0 T 9 -213.6022359 0.248815E-02 0.395E-01 0.14 1.0 T 10 -213.6062547 -0.401879E-02 0.117E-01 0.09 1.0 T 11 -213.6066774 -0.422686E-03 0.358E-02 0.08 1.0 T 12 -213.6066075 0.698542E-04 0.541E-02 0.08 1.0 T 13 -213.6066974 -0.898740E-04 0.155E-02 0.08 1.0 T 14 -213.6067056 -0.824367E-05 0.483E-03 0.08 1.9 T 15 -213.6067064 -0.739439E-06 0.163E-03 0.08 5.5 T 16 -213.6067064 0.652267E-08 0.156E-03 0.08 5.8 T 17 -213.6067063 0.682928E-07 0.220E-03 0.08 4.1 T 18 -213.6067063 0.471090E-07 0.243E-03 0.08 3.7 T 19 -213.6067064 -0.186037E-06 0.377E-04 0.08 23.9 T 20 -213.6067064 -0.326582E-08 0.181E-04 0.08 49.9 T SCC iter. ... 0 min, 0.408 sec gradient ... 0 min, 0.081 sec * total energy : -210.7703838 Eh change -0.1089259E-02 Eh gradient norm : 0.0238414 Eh/α predicted -0.2438863E-02 ( 123.90%) displ. norm : 0.3311222 α lambda -0.2987886E-02 maximum displ.: 0.1406484 α in ANC's #26, #41, #24, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -213.5817605 -0.213582E+03 0.685E-01 0.02 0.0 T 2 -213.4964343 0.853262E-01 0.253E+00 1.04 1.0 T 3 -213.5712912 -0.748569E-01 0.983E-01 0.46 1.0 T 4 -213.5902258 -0.189346E-01 0.478E-01 0.15 1.0 T 5 -213.5963502 -0.612433E-02 0.148E-01 0.08 1.0 T 6 -213.5929580 0.339216E-02 0.381E-01 0.05 1.0 T 7 -213.5961057 -0.314767E-02 0.185E-01 0.09 1.0 T 8 -213.5969179 -0.812226E-03 0.366E-02 0.07 1.0 T 9 -213.5968245 0.934559E-04 0.706E-02 0.08 1.0 T 10 -213.5969525 -0.128018E-03 0.715E-03 0.07 1.3 T 11 -213.5969593 -0.680961E-05 0.174E-03 0.07 5.2 T 12 -213.5969591 0.201426E-06 0.340E-03 0.07 2.7 T 13 -213.5969580 0.111098E-05 0.702E-03 0.07 1.3 T 14 -213.5969586 -0.577254E-06 0.526E-03 0.07 1.7 T 15 -213.5969593 -0.790561E-06 0.192E-03 0.07 4.7 T 16 -213.5969594 -0.794595E-07 0.749E-04 0.07 12.0 T 17 -213.5969594 -0.975504E-08 0.484E-04 0.07 18.6 T SCC iter. ... 0 min, 0.347 sec gradient ... 0 min, 0.081 sec * total energy : -210.7724255 Eh change -0.2041664E-02 Eh gradient norm : 0.0120079 Eh/α predicted -0.1657750E-02 ( -18.80%) displ. norm : 0.4464344 α lambda -0.1644613E-02 maximum displ.: 0.1939254 α in ANC's #26, #41, #24, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -213.5717134 -0.213572E+03 0.679E-01 0.01 0.0 T 2 -213.4796363 0.920771E-01 0.254E+00 1.03 1.0 T 3 -213.5597648 -0.801284E-01 0.998E-01 0.44 1.0 T 4 -213.5798985 -0.201338E-01 0.496E-01 0.13 1.0 T 5 -213.5843141 -0.441563E-02 0.348E-01 0.11 1.0 T 6 -213.5848223 -0.508134E-03 0.340E-01 0.04 1.0 T 7 -213.5876498 -0.282748E-02 0.127E-01 0.08 1.0 T 8 -213.5879591 -0.309375E-03 0.246E-02 0.07 1.0 T 9 -213.5879464 0.127776E-04 0.473E-02 0.07 1.0 T 10 -213.5880023 -0.559837E-04 0.128E-02 0.07 1.0 T 11 -213.5880047 -0.234563E-05 0.925E-03 0.07 1.0 T 12 -213.5880064 -0.171706E-05 0.484E-03 0.07 1.9 T 13 -213.5880064 -0.144237E-08 0.491E-03 0.07 1.8 T 14 -213.5880071 -0.682902E-06 0.491E-04 0.07 18.4 T 15 -213.5880070 0.572874E-07 0.146E-03 0.07 6.2 T 16 -213.5880071 -0.490428E-07 0.666E-04 0.07 13.5 T SCC iter. ... 0 min, 0.329 sec gradient ... 0 min, 0.081 sec * total energy : -210.7736944 Eh change -0.1268907E-02 Eh gradient norm : 0.0095317 Eh/α predicted -0.9861956E-03 ( -22.28%) displ. norm : 0.5579812 α lambda -0.1433084E-02 maximum displ.: 0.2416861 α in ANC's #26, #14, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -213.5527124 -0.213553E+03 0.922E-01 0.02 0.0 T 2 -213.3925787 0.160134E+00 0.340E+00 1.33 1.0 T 3 -213.5429937 -0.150415E+00 0.118E+00 0.59 1.0 T 4 -213.5680360 -0.250423E-01 0.721E-01 0.19 1.0 T 5 -213.5750090 -0.697302E-02 0.504E-01 0.13 1.0 T 6 -213.5808348 -0.582579E-02 0.302E-01 0.09 1.0 T 7 -213.5642656 0.165692E-01 0.782E-01 0.00 1.0 T 8 -213.5813866 -0.171209E-01 0.282E-01 0.10 1.0 T 9 -213.5836274 -0.224082E-02 0.429E-02 0.06 1.0 T 10 -213.5836803 -0.529705E-04 0.184E-02 0.07 1.0 T 11 -213.5836691 0.112844E-04 0.274E-02 0.06 1.0 T 12 -213.5836990 -0.299807E-04 0.501E-03 0.06 1.8 T 13 -213.5837001 -0.102120E-05 0.129E-03 0.06 7.0 T 14 -213.5836962 0.383570E-05 0.104E-02 0.06 1.0 T 15 -213.5836998 -0.353474E-05 0.316E-03 0.06 2.9 T 16 -213.5837001 -0.322141E-06 0.174E-04 0.06 51.8 T 17 -213.5837000 0.960096E-07 0.165E-03 0.06 5.5 T 18 -213.5837001 -0.873355E-07 0.565E-04 0.06 16.0 T SCC iter. ... 0 min, 0.366 sec gradient ... 0 min, 0.082 sec * total energy : -210.7748025 Eh change -0.1108159E-02 Eh gradient norm : 0.0103751 Eh/α predicted -0.9396418E-03 ( -15.21%) displ. norm : 0.5390927 α lambda -0.1062976E-02 maximum displ.: 0.2147853 α in ANC's #26, #14, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -213.5623493 -0.213562E+03 0.802E-01 0.01 0.0 T 2 -213.4320300 0.130319E+00 0.301E+00 1.18 1.0 T 3 -213.5477516 -0.115722E+00 0.113E+00 0.51 1.0 T 4 -213.5732562 -0.255046E-01 0.625E-01 0.14 1.0 T 5 -213.5793214 -0.606518E-02 0.452E-01 0.12 1.0 T 6 -213.5838797 -0.455829E-02 0.263E-01 0.03 1.0 T 7 -213.5842908 -0.411137E-03 0.237E-01 0.04 1.0 T 8 -213.5857529 -0.146203E-02 0.122E-01 0.06 1.0 T 9 -213.5860536 -0.300755E-03 0.661E-02 0.05 1.0 T 10 -213.5861093 -0.557414E-04 0.560E-02 0.06 1.0 T 11 -213.5862175 -0.108144E-03 0.630E-03 0.06 1.4 T 12 -213.5862119 0.558425E-05 0.140E-02 0.06 1.0 T 13 -213.5862141 -0.217027E-05 0.112E-02 0.06 1.0 T 14 -213.5862182 -0.411997E-05 0.360E-03 0.06 2.5 T 15 -213.5862186 -0.369823E-06 0.182E-03 0.06 4.9 T 16 -213.5862185 0.237497E-07 0.189E-03 0.06 4.8 T 17 -213.5862187 -0.133225E-06 0.132E-04 0.06 68.4 T 18 -213.5862187 0.129328E-07 0.631E-04 0.06 14.3 T SCC iter. ... 0 min, 0.366 sec gradient ... 0 min, 0.082 sec * total energy : -210.7756134 Eh change -0.8108684E-03 Eh gradient norm : 0.0094635 Eh/α predicted -0.6859602E-03 ( -15.40%) displ. norm : 0.5103995 α lambda -0.7829648E-03 maximum displ.: 0.1848969 α in ANC's #26, #14, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -213.5617293 -0.213562E+03 0.894E-01 0.02 0.0 T 2 -213.4012156 0.160514E+00 0.334E+00 1.29 1.0 T 3 -213.5457710 -0.144555E+00 0.122E+00 0.59 1.0 T 4 -213.5728080 -0.270370E-01 0.758E-01 0.18 1.0 T 5 -213.5823469 -0.953885E-02 0.511E-01 0.12 1.0 T 6 -213.5897141 -0.736719E-02 0.179E-01 0.03 1.0 T 7 -213.5864140 0.330010E-02 0.370E-01 0.03 1.0 T 8 -213.5909540 -0.454007E-02 0.668E-02 0.05 1.0 T 9 -213.5908787 0.753619E-04 0.855E-02 0.04 1.0 T 10 -213.5908560 0.226355E-04 0.101E-01 0.06 1.0 T 11 -213.5911933 -0.337224E-03 0.576E-03 0.05 1.6 T 12 -213.5911722 0.210583E-04 0.252E-02 0.05 1.0 T 13 -213.5911841 -0.118871E-04 0.173E-02 0.05 1.0 T 14 -213.5911940 -0.994153E-05 0.405E-03 0.05 2.2 T 15 -213.5911946 -0.605690E-06 0.195E-04 0.05 46.1 T 16 -213.5911944 0.199549E-06 0.236E-03 0.05 3.8 T 17 -213.5911946 -0.184036E-06 0.716E-04 0.05 12.6 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.082 sec * total energy : -210.7762224 Eh change -0.6089712E-03 Eh gradient norm : 0.0086956 Eh/α predicted -0.4934727E-03 ( -18.97%) displ. norm : 0.5090188 α lambda -0.7077903E-03 maximum displ.: 0.1530176 α in ANC's #14, #15, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -213.5811048 -0.213581E+03 0.665E-01 0.00 0.0 T 2 -213.4766063 0.104499E+00 0.264E+00 1.00 1.0 T 3 -213.5594828 -0.828765E-01 0.111E+00 0.43 1.0 T 4 -213.5889799 -0.294971E-01 0.491E-01 0.11 1.0 T 5 -213.5963888 -0.740891E-02 0.505E-02 0.04 1.0 T 6 -213.5919666 0.442215E-02 0.328E-01 0.03 1.0 T 7 -213.5964191 -0.445250E-02 0.426E-02 0.04 1.0 T 8 -213.5960697 0.349397E-03 0.119E-01 0.04 1.0 T 9 -213.5963285 -0.258789E-03 0.100E-01 0.06 1.0 T 10 -213.5966675 -0.339037E-03 0.909E-03 0.05 1.0 T 11 -213.5966696 -0.210104E-05 0.894E-03 0.05 1.0 T 12 -213.5966635 0.614967E-05 0.159E-02 0.05 1.0 T 13 -213.5966721 -0.860211E-05 0.175E-03 0.05 5.1 T 14 -213.5966709 0.116584E-05 0.578E-03 0.05 1.6 T 15 -213.5966722 -0.122597E-05 0.643E-04 0.05 14.0 T 16 -213.5966722 -0.126793E-07 0.102E-04 0.05 88.1 T 17 -213.5966722 -0.972591E-10 0.652E-05 0.05 138.3 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.082 sec * total energy : -210.7767535 Eh change -0.5311083E-03 Eh gradient norm : 0.0057930 Eh/α predicted -0.4456481E-03 ( -16.09%) displ. norm : 0.6178271 α lambda -0.6518597E-03 maximum displ.: 0.1882505 α in ANC's #11, #14, #15, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -213.5497087 -0.213550E+03 0.108E+00 0.03 0.0 T 2 -213.3110017 0.238707E+00 0.405E+00 1.47 1.0 T 3 -213.5316991 -0.220697E+00 0.142E+00 0.70 1.0 T 4 -213.5671790 -0.354799E-01 0.921E-01 0.24 1.0 T 5 -213.5809429 -0.137639E-01 0.631E-01 0.12 1.0 T 6 -213.5908587 -0.991576E-02 0.338E-01 0.02 1.0 T 7 -213.5926484 -0.178973E-02 0.128E-01 0.04 1.0 T 8 -213.5924044 0.244012E-03 0.177E-01 0.02 1.0 T 9 -213.5946163 -0.221187E-02 0.202E-02 0.04 1.0 T 10 -213.5946271 -0.108407E-04 0.189E-02 0.04 1.0 T 11 -213.5946313 -0.418037E-05 0.149E-02 0.04 1.0 T 12 -213.5946373 -0.602542E-05 0.499E-03 0.04 1.8 T 13 -213.5946369 0.437254E-06 0.669E-03 0.04 1.3 T 14 -213.5946369 -0.616138E-07 0.591E-03 0.04 1.5 T 15 -213.5946379 -0.102210E-05 0.293E-03 0.04 3.1 T 16 -213.5946379 0.602398E-08 0.288E-03 0.04 3.1 T 17 -213.5946382 -0.274515E-06 0.792E-04 0.04 11.4 T 18 -213.5946381 0.829410E-07 0.169E-03 0.04 5.3 T 19 -213.5946382 -0.964906E-07 0.394E-04 0.04 22.9 T SCC iter. ... 0 min, 0.390 sec gradient ... 0 min, 0.082 sec * total energy : -210.7771848 Eh change -0.4313171E-03 Eh gradient norm : 0.0113476 Eh/α predicted -0.4503470E-03 ( 4.41%) displ. norm : 0.4532583 α lambda -0.5642423E-03 maximum displ.: 0.1513075 α in ANC's #11, #15, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -213.5827899 -0.213583E+03 0.600E-01 0.01 0.0 T 2 -213.4821762 0.100614E+00 0.253E+00 0.89 1.0 T 3 -213.5551330 -0.729567E-01 0.114E+00 0.39 1.0 T 4 -213.5926140 -0.374811E-01 0.281E-01 0.05 1.0 T 5 -213.5932127 -0.598661E-03 0.153E-01 0.06 1.0 T 6 -213.5947815 -0.156880E-02 0.548E-02 0.03 1.0 T 7 -213.5914697 0.331185E-02 0.325E-01 0.01 1.0 T 8 -213.5951645 -0.369483E-02 0.157E-02 0.04 1.0 T 9 -213.5951094 0.551032E-04 0.392E-02 0.04 1.0 T 10 -213.5951654 -0.560147E-04 0.146E-02 0.04 1.0 T 11 -213.5951739 -0.851415E-05 0.168E-03 0.04 5.4 T 12 -213.5951687 0.520335E-05 0.124E-02 0.04 1.0 T 13 -213.5951739 -0.517017E-05 0.171E-03 0.04 5.3 T 14 -213.5951733 0.544505E-06 0.440E-03 0.04 2.0 T 15 -213.5951739 -0.584707E-06 0.171E-03 0.04 5.3 T 16 -213.5951740 -0.893520E-07 0.627E-04 0.04 14.4 T 17 -213.5951740 -0.690767E-08 0.381E-04 0.04 23.7 T SCC iter. ... 0 min, 0.347 sec gradient ... 0 min, 0.082 sec * total energy : -210.7776069 Eh change -0.4221111E-03 Eh gradient norm : 0.0066351 Eh/α predicted -0.3400814E-03 ( -19.43%) displ. norm : 0.5959191 α lambda -0.4810805E-03 maximum displ.: 0.1969517 α in ANC's #11, #15, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -213.5601847 -0.213560E+03 0.922E-01 0.02 0.0 T 2 -213.3739120 0.186273E+00 0.357E+00 1.26 1.0 T 3 -213.5319896 -0.158078E+00 0.140E+00 0.58 1.0 T 4 -213.5680539 -0.360643E-01 0.840E-01 0.15 1.0 T 5 -213.5897099 -0.216560E-01 0.217E-01 0.05 1.0 T 6 -213.5822072 0.750271E-02 0.421E-01 0.00 1.0 T 7 -213.5835814 -0.137426E-02 0.427E-01 0.01 1.0 T 8 -213.5912081 -0.762670E-02 0.761E-02 0.04 1.0 T 9 -213.5913792 -0.171094E-03 0.139E-02 0.04 1.0 T 10 -213.5912989 0.802948E-04 0.498E-02 0.04 1.0 T 11 -213.5913743 -0.753908E-04 0.180E-02 0.03 1.0 T 12 -213.5913846 -0.103068E-04 0.497E-03 0.04 1.8 T 13 -213.5913852 -0.608434E-06 0.295E-03 0.04 3.1 T 14 -213.5913848 0.396225E-06 0.447E-03 0.04 2.0 T 15 -213.5913854 -0.581768E-06 0.180E-03 0.04 5.0 T 16 -213.5913855 -0.558454E-07 0.125E-03 0.04 7.2 T 17 -213.5913855 -0.411777E-07 0.646E-04 0.04 14.0 T 18 -213.5913855 0.137354E-07 0.859E-04 0.04 10.5 T SCC iter. ... 0 min, 0.371 sec gradient ... 0 min, 0.082 sec * total energy : -210.7780301 Eh change -0.4231511E-03 Eh gradient norm : 0.0070593 Eh/α predicted -0.3259660E-03 ( -22.97%) displ. norm : 0.7259103 α lambda -0.7358848E-03 maximum displ.: 0.2336878 α in ANC's #11, #9, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -213.5473997 -0.213547E+03 0.109E+00 0.03 0.0 T 2 -213.3137647 0.233635E+00 0.415E+00 1.35 1.0 T 3 -213.5171312 -0.203367E+00 0.158E+00 0.63 1.0 T 4 -213.5589107 -0.417794E-01 0.971E-01 0.17 1.0 T 5 -213.5880433 -0.291326E-01 0.170E-01 0.04 1.0 T 6 -213.5732597 0.147836E-01 0.548E-01 0.02 1.0 T 7 -213.5858515 -0.125918E-01 0.253E-01 0.01 1.0 T 8 -213.5890654 -0.321387E-02 0.453E-02 0.03 1.0 T 9 -213.5886212 0.444205E-03 0.120E-01 0.04 1.0 T 10 -213.5889772 -0.356031E-03 0.610E-02 0.03 1.0 T 11 -213.5891043 -0.127127E-03 0.186E-02 0.03 1.0 T 12 -213.5891162 -0.118233E-04 0.320E-03 0.03 2.8 T 13 -213.5891149 0.124758E-05 0.675E-03 0.03 1.3 T 14 -213.5891165 -0.154368E-05 0.118E-03 0.03 7.6 T 15 -213.5891164 0.482854E-07 0.179E-03 0.03 5.0 T 16 -213.5891164 -0.156926E-07 0.157E-03 0.03 5.8 T 17 -213.5891165 -0.831786E-07 0.495E-04 0.03 18.2 T 18 -213.5891165 0.167077E-07 0.894E-04 0.03 10.1 T SCC iter. ... 0 min, 0.368 sec gradient ... 0 min, 0.082 sec * total energy : -210.7787191 Eh change -0.6889835E-03 Eh gradient norm : 0.0085266 Eh/α predicted -0.5618295E-03 ( -18.46%) displ. norm : 0.7752653 α lambda -0.1063719E-02 maximum displ.: 0.2452151 α in ANC's #9, #15, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -213.5481266 -0.213548E+03 0.110E+00 0.03 0.0 T 2 -213.3183972 0.229729E+00 0.425E+00 1.28 1.0 T 3 -213.5113663 -0.192969E+00 0.168E+00 0.59 1.0 T 4 -213.5597358 -0.483695E-01 0.949E-01 0.13 1.0 T 5 -213.5859380 -0.262022E-01 0.152E-01 0.02 1.0 T 6 -213.5675678 0.183702E-01 0.657E-01 0.03 1.0 T 7 -213.5862346 -0.186668E-01 0.231E-01 0.04 1.0 T 8 -213.5863525 -0.117908E-03 0.190E-01 0.02 1.0 T 9 -213.5876856 -0.133305E-02 0.110E-01 0.03 1.0 T 10 -213.5878623 -0.176716E-03 0.802E-02 0.03 1.0 T 11 -213.5880568 -0.194509E-03 0.170E-02 0.03 1.0 T 12 -213.5880657 -0.889424E-05 0.813E-03 0.03 1.1 T 13 -213.5880622 0.348251E-05 0.131E-02 0.03 1.0 T 14 -213.5880674 -0.512593E-05 0.625E-03 0.03 1.4 T 15 -213.5880686 -0.123294E-05 0.350E-04 0.03 25.8 T 16 -213.5880686 0.322933E-08 0.667E-04 0.03 13.5 T 17 -213.5880686 -0.528780E-08 0.504E-04 0.03 17.9 T SCC iter. ... 0 min, 0.348 sec gradient ... 0 min, 0.082 sec * total energy : -210.7796201 Eh change -0.9010805E-03 Eh gradient norm : 0.0146580 Eh/α predicted -0.8515312E-03 ( -5.50%) displ. norm : 0.5559712 α lambda -0.9760137E-03 maximum displ.: 0.1651090 α in ANC's #4, #9, #26, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -213.5677672 -0.213568E+03 0.915E-01 0.03 0.0 T 2 -213.3883307 0.179436E+00 0.379E+00 1.08 1.0 T 3 -213.5230966 -0.134766E+00 0.164E+00 0.45 1.0 T 4 -213.5768698 -0.537732E-01 0.721E-01 0.08 1.0 T 5 -213.5910037 -0.141339E-01 0.219E-01 0.03 1.0 T 6 -213.5858427 0.516098E-02 0.518E-01 0.01 1.0 T 7 -213.5915677 -0.572498E-02 0.279E-01 0.04 1.0 T 8 -213.5936689 -0.210122E-02 0.639E-02 0.02 1.0 T 9 -213.5938514 -0.182533E-03 0.833E-02 0.03 1.0 T 10 -213.5940312 -0.179766E-03 0.442E-02 0.03 1.0 T 11 -213.5940792 -0.480376E-04 0.204E-02 0.03 1.0 T 12 -213.5940890 -0.983139E-05 0.985E-03 0.03 1.0 T 13 -213.5940849 0.418663E-05 0.156E-02 0.03 1.0 T 14 -213.5940919 -0.706661E-05 0.356E-03 0.03 2.5 T 15 -213.5940922 -0.288905E-06 0.226E-03 0.03 4.0 T 16 -213.5940924 -0.152881E-06 0.685E-04 0.03 13.2 T 17 -213.5940924 -0.186084E-07 0.476E-04 0.03 18.9 T SCC iter. ... 0 min, 0.347 sec gradient ... 0 min, 0.082 sec * total energy : -210.7801991 Eh change -0.5790070E-03 Eh gradient norm : 0.0201482 Eh/α predicted -0.6388562E-03 ( 10.34%) displ. norm : 0.5475344 α lambda -0.9532776E-03 maximum displ.: 0.1749387 α in ANC's #26, #15, #14, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -213.5700587 -0.213570E+03 0.538E-01 0.03 0.0 T 2 -213.4463127 0.123746E+00 0.266E+00 0.75 1.0 T 3 -213.5233880 -0.770753E-01 0.134E+00 0.27 1.0 T 4 -213.5795457 -0.561577E-01 0.140E-01 0.04 1.0 T 5 -213.5803217 -0.775989E-03 0.549E-02 0.03 1.0 T 6 -213.5755251 0.479665E-02 0.210E-01 0.03 1.0 T 7 -213.5774917 -0.196668E-02 0.319E-01 0.02 1.0 T 8 -213.5798251 -0.233336E-02 0.152E-01 0.04 1.0 T 9 -213.5803655 -0.540407E-03 0.818E-02 0.03 1.0 T 10 -213.5805716 -0.206117E-03 0.151E-02 0.03 1.0 T 11 -213.5805249 0.466861E-04 0.415E-02 0.03 1.0 T 12 -213.5805809 -0.559770E-04 0.435E-03 0.03 2.1 T 13 -213.5805783 0.263957E-05 0.101E-02 0.03 1.0 T 14 -213.5805816 -0.334374E-05 0.215E-03 0.03 4.2 T 15 -213.5805814 0.222907E-06 0.340E-03 0.03 2.7 T 16 -213.5805818 -0.384205E-06 0.140E-04 0.03 64.3 T 17 -213.5805818 0.187777E-07 0.756E-04 0.03 11.9 T SCC iter. ... 0 min, 0.349 sec gradient ... 0 min, 0.081 sec * total energy : -210.7802124 Eh change -0.1325815E-04 Eh gradient norm : 0.0296202 Eh/α predicted -0.6195404E-03 (4572.90%) displ. norm : 0.5571875 α lambda -0.3087633E-02 maximum displ.: 0.1967278 α in ANC's #11, #20, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -213.5939047 -0.213594E+03 0.491E-01 0.01 0.0 T 2 -213.4738976 0.120007E+00 0.264E+00 0.71 1.0 T 3 -213.5424418 -0.685442E-01 0.143E+00 0.24 1.0 T 4 -213.5810687 -0.386269E-01 0.551E-01 0.07 1.0 T 5 -213.6017453 -0.206766E-01 0.152E-01 0.02 1.0 T 6 -213.5942262 0.751906E-02 0.430E-01 0.05 1.0 T 7 -213.6016673 -0.744105E-02 0.250E-01 0.04 1.0 T 8 -213.6036833 -0.201596E-02 0.862E-02 0.03 1.0 T 9 -213.6042855 -0.602282E-03 0.625E-02 0.03 1.0 T 10 -213.6044092 -0.123618E-03 0.242E-02 0.03 1.0 T 11 -213.6044242 -0.150033E-04 0.109E-02 0.03 1.0 T 12 -213.6044275 -0.329581E-05 0.655E-03 0.03 1.4 T 13 -213.6044283 -0.843561E-06 0.471E-03 0.03 1.9 T 14 -213.6044289 -0.642116E-06 0.806E-04 0.03 11.2 T 15 -213.6044290 -0.357196E-07 0.220E-04 0.03 41.1 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.082 sec * total energy : -210.7808810 Eh change -0.6685730E-03 Eh gradient norm : 0.0290149 Eh/α predicted -0.2023112E-02 ( 202.60%) displ. norm : 0.1874693 α lambda -0.1774859E-02 maximum displ.: 0.0677772 α in ANC's #4, #9, #31, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -213.6024102 -0.213602E+03 0.993E-02 0.03 0.0 T 2 -213.5975166 0.489361E-02 0.247E-01 0.03 1.0 T 3 -213.5963306 0.118604E-02 0.588E-01 0.06 1.0 T 4 -213.6014019 -0.507132E-02 0.222E-01 0.04 1.0 T 5 -213.6022493 -0.847379E-03 0.135E-01 0.03 1.0 T 6 -213.6014209 0.828425E-03 0.108E-01 0.03 1.0 T 7 -213.6027407 -0.131981E-02 0.272E-02 0.03 1.0 T 8 -213.6028424 -0.101700E-03 0.222E-02 0.03 1.0 T 9 -213.6028466 -0.422319E-05 0.178E-02 0.03 1.0 T 10 -213.6028566 -0.995817E-05 0.319E-03 0.03 2.8 T 11 -213.6028565 0.679536E-07 0.296E-03 0.03 3.0 T 12 -213.6028568 -0.259136E-06 0.139E-03 0.03 6.5 T 13 -213.6028568 -0.586366E-07 0.293E-04 0.03 30.8 T 14 -213.6028568 0.265649E-08 0.468E-04 0.03 19.3 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.082 sec * total energy : -210.7817425 Eh change -0.8615061E-03 Eh gradient norm : 0.0113289 Eh/α predicted -0.9186217E-03 ( 6.63%) displ. norm : 0.2043217 α lambda -0.4916925E-03 maximum displ.: 0.1004973 α in ANC's #17, #4, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -213.5956045 -0.213596E+03 0.350E-01 0.02 0.0 T 2 -213.5074188 0.881857E-01 0.220E+00 0.46 1.0 T 3 -213.5697781 -0.623594E-01 0.989E-01 0.10 1.0 T 4 -213.5904614 -0.206833E-01 0.390E-01 0.05 1.0 T 5 -213.5990315 -0.857010E-02 0.862E-02 0.03 1.0 T 6 -213.5993128 -0.281299E-03 0.643E-02 0.03 1.0 T 7 -213.5994318 -0.119009E-03 0.552E-02 0.03 1.0 T 8 -213.5992517 0.180179E-03 0.937E-02 0.03 1.0 T 9 -213.5995302 -0.278498E-03 0.133E-02 0.03 1.0 T 10 -213.5995383 -0.812815E-05 0.852E-04 0.03 10.6 T 11 -213.5995376 0.697968E-06 0.453E-03 0.03 2.0 T 12 -213.5995380 -0.453406E-06 0.269E-03 0.03 3.4 T 13 -213.5995382 -0.198829E-06 0.706E-04 0.03 12.8 T 14 -213.5995383 -0.511484E-07 0.315E-04 0.03 28.6 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.081 sec * total energy : -210.7819160 Eh change -0.1734820E-03 Eh gradient norm : 0.0147764 Eh/α predicted -0.2561125E-03 ( 47.63%) displ. norm : 0.1746899 α lambda -0.3916665E-03 maximum displ.: 0.0759305 α in ANC's #4, #12, #7, ... * RMSD in coord.: 0.6546281 α energy gain -0.2988455E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9825855267270877E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010039 0.010148 0.010219 0.010281 0.010316 0.010402 0.010469 0.010522 0.010655 0.010728 0.010775 Highest eigenvalues 2.179362 2.187757 2.216042 2.334709 2.341665 2.346668 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -213.5950639 -0.213595E+03 0.197E-01 0.02 0.0 T 2 -213.5249404 0.701235E-01 0.171E+00 0.26 1.0 T 3 -213.5880035 -0.630631E-01 0.443E-01 0.04 1.0 T 4 -213.5923151 -0.431159E-02 0.341E-01 0.05 1.0 T 5 -213.5914913 0.823790E-03 0.390E-01 0.03 1.0 T 6 -213.5965926 -0.510121E-02 0.432E-02 0.03 1.0 T 7 -213.5965730 0.195838E-04 0.626E-02 0.03 1.0 T 8 -213.5967064 -0.133428E-03 0.314E-02 0.03 1.0 T 9 -213.5967312 -0.248477E-04 0.148E-02 0.03 1.0 T 10 -213.5967372 -0.592979E-05 0.847E-03 0.03 1.1 T 11 -213.5967390 -0.178955E-05 0.387E-03 0.03 2.3 T 12 -213.5967394 -0.456543E-06 0.124E-03 0.03 7.3 T 13 -213.5967395 -0.378388E-07 0.479E-04 0.03 18.8 T 14 -213.5967395 0.317436E-08 0.557E-04 0.03 16.2 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.082 sec * total energy : -210.7821753 Eh change -0.2593573E-03 Eh gradient norm : 0.0065248 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0870059 α lambda -0.1771268E-03 maximum displ.: 0.0385694 α in ANC's #16, #11, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -213.5986099 -0.213599E+03 0.435E-02 0.03 0.0 T 2 -213.5910700 0.753985E-02 0.510E-01 0.04 1.0 T 3 -213.5968251 -0.575507E-02 0.105E-01 0.03 1.0 T 4 -213.5982522 -0.142713E-02 0.104E-01 0.04 1.0 T 5 -213.5986831 -0.430856E-03 0.294E-02 0.03 1.0 T 6 -213.5986795 0.357818E-05 0.300E-02 0.03 1.0 T 7 -213.5986265 0.529485E-04 0.496E-02 0.03 1.0 T 8 -213.5987076 -0.810260E-04 0.663E-03 0.03 1.4 T 9 -213.5987090 -0.147926E-05 0.131E-03 0.03 6.9 T 10 -213.5987091 -0.550090E-07 0.222E-04 0.03 40.7 T 11 -213.5987090 0.439406E-07 0.119E-03 0.03 7.6 T 12 -213.5987091 -0.268810E-07 0.783E-04 0.03 11.5 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.082 sec * total energy : -210.7823151 Eh change -0.1398109E-03 Eh gradient norm : 0.0030796 Eh/α predicted -0.8924241E-04 ( -36.17%) displ. norm : 0.2659405 α lambda -0.3332818E-03 maximum displ.: 0.1066420 α in ANC's #11, #16, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -213.5997463 -0.213600E+03 0.128E-01 0.03 0.0 T 2 -213.5781707 0.215756E-01 0.949E-01 0.07 1.0 T 3 -213.5827448 -0.457415E-02 0.427E-01 0.06 1.0 T 4 -213.5955722 -0.128274E-01 0.373E-01 0.06 1.0 T 5 -213.5970012 -0.142903E-02 0.322E-01 0.02 1.0 T 6 -213.5997610 -0.275972E-02 0.134E-01 0.04 1.0 T 7 -213.6002612 -0.500210E-03 0.991E-02 0.04 1.0 T 8 -213.6005679 -0.306733E-03 0.315E-02 0.03 1.0 T 9 -213.6005952 -0.273394E-04 0.153E-02 0.03 1.0 T 10 -213.6005990 -0.375839E-05 0.118E-02 0.03 1.0 T 11 -213.6006034 -0.439008E-05 0.331E-03 0.03 2.7 T 12 -213.6006037 -0.321470E-06 0.141E-03 0.03 6.4 T 13 -213.6006038 -0.411608E-07 0.864E-04 0.03 10.4 T 14 -213.6006038 -0.240402E-07 0.378E-04 0.03 23.8 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.082 sec * total energy : -210.7824828 Eh change -0.1677112E-03 Eh gradient norm : 0.0064283 Eh/α predicted -0.1784513E-03 ( 6.40%) displ. norm : 0.3662675 α lambda -0.4165868E-03 maximum displ.: 0.1410440 α in ANC's #11, #16, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -213.5954426 -0.213595E+03 0.287E-01 0.02 0.0 T 2 -213.5124996 0.829429E-01 0.199E+00 0.33 1.0 T 3 -213.5877672 -0.752675E-01 0.508E-01 0.04 1.0 T 4 -213.5904483 -0.268115E-02 0.484E-01 0.06 1.0 T 5 -213.5895629 0.885387E-03 0.510E-01 0.03 1.0 T 6 -213.5971861 -0.762313E-02 0.217E-01 0.03 1.0 T 7 -213.5983535 -0.116746E-02 0.533E-02 0.03 1.0 T 8 -213.5987005 -0.346964E-03 0.667E-02 0.04 1.0 T 9 -213.5988633 -0.162812E-03 0.456E-03 0.03 2.0 T 10 -213.5988624 0.879670E-06 0.612E-03 0.03 1.5 T 11 -213.5988632 -0.754720E-06 0.401E-03 0.03 2.2 T 12 -213.5988637 -0.480639E-06 0.130E-03 0.03 6.9 T 13 -213.5988637 -0.292802E-07 0.659E-04 0.03 13.7 T 14 -213.5988637 -0.340808E-08 0.772E-04 0.03 11.7 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.082 sec * total energy : -210.7826024 Eh change -0.1195779E-03 Eh gradient norm : 0.0091660 Eh/α predicted -0.2362444E-03 ( 97.57%) displ. norm : 0.0670454 α lambda -0.2157885E-03 maximum displ.: 0.0244277 α in ANC's #4, #11, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -213.5985736 -0.213599E+03 0.324E-02 0.03 0.0 T 2 -213.5937929 0.478063E-02 0.378E-01 0.05 1.0 T 3 -213.5984789 -0.468599E-02 0.687E-02 0.03 1.0 T 4 -213.5981868 0.292104E-03 0.655E-02 0.03 1.0 T 5 -213.5984787 -0.291920E-03 0.283E-02 0.03 1.0 T 6 -213.5984179 0.608063E-04 0.720E-02 0.04 1.0 T 7 -213.5985940 -0.176108E-03 0.106E-02 0.03 1.0 T 8 -213.5985961 -0.208129E-05 0.658E-03 0.03 1.4 T 9 -213.5985966 -0.517012E-06 0.543E-03 0.03 1.7 T 10 -213.5985969 -0.248664E-06 0.483E-03 0.03 1.9 T 11 -213.5985977 -0.818885E-06 0.188E-04 0.03 47.9 T 12 -213.5985977 0.163448E-08 0.293E-04 0.03 30.7 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.082 sec * total energy : -210.7827630 Eh change -0.1605509E-03 Eh gradient norm : 0.0045181 Eh/α predicted -0.1083789E-03 ( -32.50%) displ. norm : 0.2847028 α lambda -0.2490034E-03 maximum displ.: 0.1208502 α in ANC's #4, #11, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -213.5947753 -0.213595E+03 0.210E-01 0.03 0.0 T 2 -213.5230298 0.717455E-01 0.175E+00 0.27 1.0 T 3 -213.5880221 -0.649923E-01 0.442E-01 0.05 1.0 T 4 -213.5939853 -0.596322E-02 0.181E-01 0.04 1.0 T 5 -213.5929928 0.992519E-03 0.290E-01 0.03 1.0 T 6 -213.5954276 -0.243477E-02 0.165E-01 0.04 1.0 T 7 -213.5963298 -0.902219E-03 0.124E-02 0.04 1.0 T 8 -213.5963037 0.261259E-04 0.321E-02 0.03 1.0 T 9 -213.5963399 -0.362235E-04 0.210E-03 0.04 4.3 T 10 -213.5963321 0.779630E-05 0.153E-02 0.04 1.0 T 11 -213.5963401 -0.795516E-05 0.937E-04 0.04 9.6 T 12 -213.5963401 -0.315291E-07 0.755E-04 0.04 11.9 T 13 -213.5963400 0.935146E-07 0.181E-03 0.04 5.0 T 14 -213.5963401 -0.112560E-06 0.299E-04 0.04 30.2 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.081 sec * total energy : -210.7829443 Eh change -0.1813799E-03 Eh gradient norm : 0.0039618 Eh/α predicted -0.1346082E-03 ( -25.79%) displ. norm : 0.3917411 α lambda -0.2157276E-03 maximum displ.: 0.1742850 α in ANC's #4, #11, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -213.5903379 -0.213590E+03 0.318E-01 0.02 0.0 T 2 -213.4989504 0.913876E-01 0.211E+00 0.41 1.0 T 3 -213.5674239 -0.684735E-01 0.870E-01 0.09 1.0 T 4 -213.5911104 -0.236865E-01 0.194E-01 0.04 1.0 T 5 -213.5927269 -0.161648E-02 0.156E-01 0.05 1.0 T 6 -213.5934541 -0.727192E-03 0.132E-01 0.03 1.0 T 7 -213.5941397 -0.685673E-03 0.240E-02 0.04 1.0 T 8 -213.5940983 0.414553E-04 0.418E-02 0.04 1.0 T 9 -213.5941521 -0.538751E-04 0.159E-02 0.04 1.0 T 10 -213.5941592 -0.707124E-05 0.441E-03 0.04 2.0 T 11 -213.5941609 -0.166381E-05 0.191E-03 0.04 4.7 T 12 -213.5941609 -0.615480E-07 0.959E-04 0.04 9.4 T 13 -213.5941609 0.936944E-08 0.149E-03 0.04 6.1 T 14 -213.5941610 -0.647118E-07 0.571E-04 0.04 15.8 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.081 sec * total energy : -210.7831159 Eh change -0.1715906E-03 Eh gradient norm : 0.0064409 Eh/α predicted -0.1244197E-03 ( -27.49%) displ. norm : 0.4906751 α lambda -0.2388405E-03 maximum displ.: 0.2216596 α in ANC's #4, #11, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -213.5864782 -0.213586E+03 0.366E-01 0.03 0.0 T 2 -213.4859797 0.100498E+00 0.227E+00 0.46 1.0 T 3 -213.5579817 -0.720020E-01 0.968E-01 0.10 1.0 T 4 -213.5824545 -0.244728E-01 0.293E-01 0.05 1.0 T 5 -213.5910248 -0.857024E-02 0.133E-01 0.05 1.0 T 6 -213.5900413 0.983429E-03 0.207E-01 0.03 1.0 T 7 -213.5913804 -0.133911E-02 0.100E-01 0.04 1.0 T 8 -213.5917796 -0.399122E-03 0.227E-02 0.04 1.0 T 9 -213.5918061 -0.265007E-04 0.864E-03 0.04 1.0 T 10 -213.5918079 -0.185101E-05 0.306E-03 0.04 2.9 T 11 -213.5918086 -0.701663E-06 0.257E-03 0.04 3.5 T 12 -213.5918087 -0.983569E-07 0.202E-03 0.04 4.5 T 13 -213.5918087 0.538893E-08 0.219E-03 0.04 4.1 T 14 -213.5918089 -0.160642E-06 0.417E-04 0.04 21.6 T 15 -213.5918089 -0.832614E-09 0.724E-04 0.04 12.4 T SCC iter. ... 0 min, 0.307 sec gradient ... 0 min, 0.082 sec * total energy : -210.7833077 Eh change -0.1917358E-03 Eh gradient norm : 0.0065536 Eh/α predicted -0.1481740E-03 ( -22.72%) displ. norm : 0.4750310 α lambda -0.2800216E-03 maximum displ.: 0.2284395 α in ANC's #4, #12, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -213.5883917 -0.213588E+03 0.363E-01 0.02 0.0 T 2 -213.4843893 0.104002E+00 0.230E+00 0.48 1.0 T 3 -213.5472497 -0.628604E-01 0.111E+00 0.15 1.0 T 4 -213.5907658 -0.435161E-01 0.159E-01 0.04 1.0 T 5 -213.5921640 -0.139822E-02 0.142E-01 0.05 1.0 T 6 -213.5915319 0.632107E-03 0.238E-01 0.03 1.0 T 7 -213.5938035 -0.227161E-02 0.462E-02 0.04 1.0 T 8 -213.5936620 0.141435E-03 0.777E-02 0.04 1.0 T 9 -213.5938931 -0.231024E-03 0.163E-02 0.04 1.0 T 10 -213.5939077 -0.146207E-04 0.355E-03 0.04 2.5 T 11 -213.5939088 -0.111299E-05 0.325E-03 0.04 2.8 T 12 -213.5939091 -0.262684E-06 0.184E-03 0.04 4.9 T 13 -213.5939091 -0.581034E-07 0.160E-03 0.04 5.7 T 14 -213.5939092 -0.557459E-07 0.107E-03 0.04 8.4 T 15 -213.5939092 -0.458612E-07 0.435E-04 0.04 20.7 T 16 -213.5939092 -0.892649E-08 0.627E-05 0.04 143.7 T SCC iter. ... 0 min, 0.327 sec gradient ... 0 min, 0.081 sec * total energy : -210.7834998 Eh change -0.1921184E-03 Eh gradient norm : 0.0064749 Eh/α predicted -0.1716084E-03 ( -10.68%) displ. norm : 0.4761600 α lambda -0.2590301E-03 maximum displ.: 0.2283778 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -213.5902320 -0.213590E+03 0.282E-01 0.03 0.0 T 2 -213.5012380 0.889940E-01 0.198E+00 0.37 1.0 T 3 -213.5681390 -0.669011E-01 0.780E-01 0.09 1.0 T 4 -213.5920612 -0.239221E-01 0.163E-01 0.03 1.0 T 5 -213.5903989 0.166223E-02 0.140E-01 0.06 1.0 T 6 -213.5934266 -0.302767E-02 0.540E-02 0.04 1.0 T 7 -213.5936069 -0.180280E-03 0.175E-02 0.04 1.0 T 8 -213.5935758 0.311209E-04 0.348E-02 0.04 1.0 T 9 -213.5936309 -0.551596E-04 0.477E-03 0.04 1.9 T 10 -213.5936323 -0.139045E-05 0.343E-03 0.04 2.6 T 11 -213.5936330 -0.659607E-06 0.571E-04 0.04 15.8 T 12 -213.5936328 0.160953E-06 0.185E-03 0.04 4.9 T 13 -213.5936329 -0.127353E-06 0.819E-04 0.04 11.0 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.082 sec * total energy : -210.7836750 Eh change -0.1752490E-03 Eh gradient norm : 0.0050874 Eh/α predicted -0.1588841E-03 ( -9.34%) displ. norm : 0.3775653 α lambda -0.1939548E-03 maximum displ.: 0.1923644 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -213.5940028 -0.213594E+03 0.222E-01 0.03 0.0 T 2 -213.5130041 0.809987E-01 0.178E+00 0.32 1.0 T 3 -213.5746826 -0.616785E-01 0.686E-01 0.10 1.0 T 4 -213.5956547 -0.209721E-01 0.857E-02 0.04 1.0 T 5 -213.5936999 0.195477E-02 0.137E-01 0.05 1.0 T 6 -213.5962076 -0.250773E-02 0.522E-02 0.04 1.0 T 7 -213.5963207 -0.113048E-03 0.195E-02 0.04 1.0 T 8 -213.5963112 0.942630E-05 0.258E-02 0.04 1.0 T 9 -213.5963386 -0.273300E-04 0.588E-03 0.04 1.5 T 10 -213.5963392 -0.675084E-06 0.369E-03 0.04 2.4 T 11 -213.5963399 -0.612934E-06 0.118E-03 0.04 7.6 T 12 -213.5963398 0.118794E-07 0.126E-03 0.04 7.2 T 13 -213.5963399 -0.771741E-07 0.284E-04 0.04 31.8 T 14 -213.5963399 0.133706E-07 0.556E-04 0.04 16.2 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.082 sec * total energy : -210.7838357 Eh change -0.1606417E-03 Eh gradient norm : 0.0055408 Eh/α predicted -0.1108022E-03 ( -31.03%) displ. norm : 0.4785776 α lambda -0.2604286E-03 maximum displ.: 0.2470787 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -213.5950561 -0.213595E+03 0.225E-01 0.03 0.0 T 2 -213.5110290 0.840271E-01 0.177E+00 0.31 1.0 T 3 -213.5745697 -0.635406E-01 0.681E-01 0.10 1.0 T 4 -213.5962996 -0.217299E-01 0.135E-01 0.03 1.0 T 5 -213.5940348 0.226473E-02 0.163E-01 0.05 1.0 T 6 -213.5975248 -0.348994E-02 0.422E-02 0.04 1.0 T 7 -213.5976014 -0.766229E-04 0.306E-02 0.04 1.0 T 8 -213.5976495 -0.480804E-04 0.121E-02 0.04 1.0 T 9 -213.5976489 0.597865E-06 0.115E-02 0.04 1.0 T 10 -213.5976545 -0.561750E-05 0.252E-03 0.04 3.6 T 11 -213.5976546 -0.786889E-07 0.207E-03 0.04 4.4 T 12 -213.5976547 -0.113901E-06 0.132E-03 0.04 6.8 T 13 -213.5976548 -0.951015E-07 0.351E-04 0.04 25.7 T 14 -213.5976548 -0.527038E-08 0.105E-04 0.04 86.2 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.082 sec * total energy : -210.7840557 Eh change -0.2199861E-03 Eh gradient norm : 0.0050964 Eh/α predicted -0.1600376E-03 ( -27.25%) displ. norm : 0.5700685 α lambda -0.3087442E-03 maximum displ.: 0.2966349 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -213.5946558 -0.213595E+03 0.207E-01 0.03 0.0 T 2 -213.5124576 0.821982E-01 0.166E+00 0.29 1.0 T 3 -213.5790911 -0.666335E-01 0.571E-01 0.08 1.0 T 4 -213.5958308 -0.167397E-01 0.151E-01 0.03 1.0 T 5 -213.5932763 0.255449E-02 0.152E-01 0.06 1.0 T 6 -213.5961014 -0.282507E-02 0.890E-02 0.03 1.0 T 7 -213.5969970 -0.895589E-03 0.215E-02 0.04 1.0 T 8 -213.5970170 -0.200089E-04 0.844E-03 0.04 1.1 T 9 -213.5970109 0.603245E-05 0.130E-02 0.04 1.0 T 10 -213.5970192 -0.821643E-05 0.418E-03 0.04 2.2 T 11 -213.5970195 -0.333881E-06 0.342E-03 0.04 2.6 T 12 -213.5970202 -0.655739E-06 0.509E-04 0.04 17.7 T 13 -213.5970202 -0.875534E-08 0.442E-04 0.04 20.4 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.082 sec * total energy : -210.7843028 Eh change -0.2471207E-03 Eh gradient norm : 0.0050378 Eh/α predicted -0.2045407E-03 ( -17.23%) displ. norm : 0.5300559 α lambda -0.2638502E-03 maximum displ.: 0.2769259 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -213.5939141 -0.213594E+03 0.154E-01 0.03 0.0 T 2 -213.5252571 0.686570E-01 0.140E+00 0.21 1.0 T 3 -213.5880375 -0.627804E-01 0.336E-01 0.05 1.0 T 4 -213.5932009 -0.516341E-02 0.112E-01 0.05 1.0 T 5 -213.5916914 0.150949E-02 0.201E-01 0.03 1.0 T 6 -213.5950897 -0.339829E-02 0.632E-02 0.04 1.0 T 7 -213.5952991 -0.209366E-03 0.255E-02 0.04 1.0 T 8 -213.5953164 -0.173083E-04 0.578E-03 0.04 1.6 T 9 -213.5953117 0.470068E-05 0.100E-02 0.04 1.0 T 10 -213.5953179 -0.617024E-05 0.239E-03 0.04 3.8 T 11 -213.5953172 0.646141E-06 0.410E-03 0.04 2.2 T 12 -213.5953183 -0.105067E-05 0.536E-04 0.04 16.8 T 13 -213.5953183 -0.186518E-07 0.264E-04 0.04 34.2 T 14 -213.5953183 -0.352603E-08 0.244E-04 0.04 36.9 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.082 sec * total energy : -210.7845118 Eh change -0.2090041E-03 Eh gradient norm : 0.0070868 Eh/α predicted -0.1689890E-03 ( -19.15%) displ. norm : 0.4871240 α lambda -0.2472705E-03 maximum displ.: 0.2555900 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -213.5920681 -0.213592E+03 0.117E-01 0.03 0.0 T 2 -213.5417922 0.502759E-01 0.113E+00 0.14 1.0 T 3 -213.5883670 -0.465748E-01 0.209E-01 0.04 1.0 T 4 -213.5901142 -0.174724E-02 0.155E-01 0.06 1.0 T 5 -213.5913628 -0.124854E-02 0.153E-01 0.03 1.0 T 6 -213.5927130 -0.135025E-02 0.617E-02 0.04 1.0 T 7 -213.5928999 -0.186900E-03 0.307E-02 0.04 1.0 T 8 -213.5929340 -0.341187E-04 0.719E-03 0.04 1.3 T 9 -213.5929376 -0.350965E-05 0.335E-03 0.04 2.7 T 10 -213.5929384 -0.818763E-06 0.205E-03 0.04 4.4 T 11 -213.5929384 -0.412635E-07 0.125E-03 0.04 7.2 T 12 -213.5929384 0.136453E-08 0.147E-03 0.04 6.1 T 13 -213.5929385 -0.110756E-06 0.235E-04 0.04 38.4 T 14 -213.5929385 -0.773298E-09 0.103E-04 0.04 87.6 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.081 sec * total energy : -210.7847082 Eh change -0.1964336E-03 Eh gradient norm : 0.0081909 Eh/α predicted -0.1529732E-03 ( -22.12%) displ. norm : 0.4268317 α lambda -0.2768725E-03 maximum displ.: 0.2128994 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -213.5930037 -0.213593E+03 0.885E-02 0.04 0.0 T 2 -213.5665801 0.264236E-01 0.788E-01 0.09 1.0 T 3 -213.5904535 -0.238734E-01 0.151E-01 0.04 1.0 T 4 -213.5898682 0.585235E-03 0.155E-01 0.07 1.0 T 5 -213.5929798 -0.311155E-02 0.840E-02 0.03 1.0 T 6 -213.5933876 -0.407839E-03 0.260E-02 0.04 1.0 T 7 -213.5933991 -0.114801E-04 0.271E-02 0.04 1.0 T 8 -213.5934313 -0.322357E-04 0.107E-02 0.04 1.0 T 9 -213.5934397 -0.838624E-05 0.270E-03 0.04 3.3 T 10 -213.5934403 -0.614273E-06 0.160E-03 0.04 5.6 T 11 -213.5934403 0.893161E-07 0.183E-03 0.04 4.9 T 12 -213.5934404 -0.176842E-06 0.752E-04 0.04 12.0 T 13 -213.5934404 -0.201280E-07 0.380E-04 0.04 23.7 T SCC iter. ... 0 min, 0.269 sec gradient ... 0 min, 0.082 sec * total energy : -210.7849030 Eh change -0.1947902E-03 Eh gradient norm : 0.0067322 Eh/α predicted -0.1636564E-03 ( -15.98%) displ. norm : 0.5246415 α lambda -0.2828038E-03 maximum displ.: 0.2862494 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -213.5844218 -0.213584E+03 0.109E-01 0.04 0.0 T 2 -213.5521121 0.323097E-01 0.874E-01 0.09 1.0 T 3 -213.5785892 -0.264771E-01 0.201E-01 0.05 1.0 T 4 -213.5816993 -0.311017E-02 0.184E-01 0.07 1.0 T 5 -213.5845460 -0.284665E-02 0.987E-02 0.03 1.0 T 6 -213.5851508 -0.604846E-03 0.375E-02 0.04 1.0 T 7 -213.5852197 -0.689056E-04 0.251E-02 0.04 1.0 T 8 -213.5852468 -0.270561E-04 0.709E-03 0.04 1.3 T 9 -213.5852499 -0.312826E-05 0.273E-03 0.04 3.3 T 10 -213.5852508 -0.847669E-06 0.144E-03 0.04 6.2 T 11 -213.5852506 0.170540E-06 0.198E-03 0.04 4.6 T 12 -213.5852508 -0.228942E-06 0.720E-04 0.04 12.5 T 13 -213.5852508 -0.170330E-07 0.461E-04 0.04 19.6 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.082 sec * total energy : -210.7849678 Eh change -0.6476633E-04 Eh gradient norm : 0.0108714 Eh/α predicted -0.1803218E-03 ( 178.42%) displ. norm : 0.1729219 α lambda -0.2703629E-03 maximum displ.: 0.0876632 α in ANC's #11, #12, #13, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -213.5931359 -0.213593E+03 0.368E-02 0.04 0.0 T 2 -213.5896396 0.349637E-02 0.161E-01 0.07 1.0 T 3 -213.5929821 -0.334250E-02 0.508E-02 0.04 1.0 T 4 -213.5931671 -0.185074E-03 0.229E-02 0.04 1.0 T 5 -213.5929262 0.240937E-03 0.613E-02 0.04 1.0 T 6 -213.5931080 -0.181763E-03 0.303E-02 0.04 1.0 T 7 -213.5932037 -0.957419E-04 0.556E-03 0.04 1.6 T 8 -213.5932052 -0.150164E-05 0.426E-03 0.04 2.1 T 9 -213.5932061 -0.899491E-06 0.212E-03 0.04 4.2 T 10 -213.5932063 -0.173137E-06 0.134E-03 0.04 6.7 T 11 -213.5932064 -0.122521E-06 0.238E-04 0.04 37.8 T 12 -213.5932064 0.971511E-09 0.216E-04 0.04 41.8 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.082 sec * total energy : -210.7851068 Eh change -0.1390297E-03 Eh gradient norm : 0.0066082 Eh/α predicted -0.1392245E-03 ( 0.14%) displ. norm : 0.2463848 α lambda -0.1474302E-03 maximum displ.: 0.1331332 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -213.5933052 -0.213593E+03 0.743E-02 0.03 0.0 T 2 -213.5638231 0.294821E-01 0.760E-01 0.12 1.0 T 3 -213.5924822 -0.286591E-01 0.113E-01 0.05 1.0 T 4 -213.5922076 0.274595E-03 0.943E-02 0.03 1.0 T 5 -213.5932046 -0.997069E-03 0.708E-02 0.04 1.0 T 6 -213.5936884 -0.483749E-03 0.140E-02 0.04 1.0 T 7 -213.5936961 -0.772172E-05 0.121E-02 0.04 1.0 T 8 -213.5937027 -0.663567E-05 0.353E-03 0.04 2.6 T 9 -213.5937026 0.932653E-07 0.144E-03 0.04 6.3 T 10 -213.5937028 -0.122971E-06 0.139E-03 0.04 6.5 T 11 -213.5937029 -0.950978E-07 0.423E-04 0.04 21.3 T 12 -213.5937028 0.177924E-07 0.636E-04 0.04 14.2 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.082 sec * total energy : -210.7851734 Eh change -0.6660110E-04 Eh gradient norm : 0.0071306 Eh/α predicted -0.7819171E-04 ( 17.40%) displ. norm : 0.2809315 α lambda -0.1472627E-03 maximum displ.: 0.1568812 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -213.5937258 -0.213594E+03 0.726E-02 0.03 0.0 T 2 -213.5650471 0.286787E-01 0.733E-01 0.12 1.0 T 3 -213.5930204 -0.279733E-01 0.108E-01 0.05 1.0 T 4 -213.5931740 -0.153588E-03 0.800E-02 0.03 1.0 T 5 -213.5935031 -0.329069E-03 0.706E-02 0.04 1.0 T 6 -213.5941119 -0.608827E-03 0.159E-02 0.04 1.0 T 7 -213.5941235 -0.116344E-04 0.960E-03 0.04 1.0 T 8 -213.5941271 -0.354999E-05 0.309E-03 0.04 2.9 T 9 -213.5941273 -0.197326E-06 0.130E-03 0.04 6.9 T 10 -213.5941274 -0.156746E-06 0.835E-04 0.04 10.8 T 11 -213.5941275 -0.318259E-07 0.333E-04 0.04 27.1 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.082 sec * total energy : -210.7852898 Eh change -0.1164278E-03 Eh gradient norm : 0.0043209 Eh/α predicted -0.7944812E-04 ( -31.76%) displ. norm : 0.4258643 α lambda -0.2311118E-03 maximum displ.: 0.2395421 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -213.5939915 -0.213594E+03 0.997E-02 0.03 0.0 T 2 -213.5544139 0.395775E-01 0.860E-01 0.14 1.0 T 3 -213.5930732 -0.386592E-01 0.132E-01 0.05 1.0 T 4 -213.5936455 -0.572369E-03 0.921E-02 0.03 1.0 T 5 -213.5912341 0.241139E-02 0.140E-01 0.06 1.0 T 6 -213.5946229 -0.338874E-02 0.321E-02 0.04 1.0 T 7 -213.5947049 -0.820292E-04 0.727E-03 0.04 1.2 T 8 -213.5947065 -0.157438E-05 0.340E-03 0.04 2.6 T 9 -213.5947072 -0.703874E-06 0.138E-03 0.04 6.5 T 10 -213.5947074 -0.177552E-06 0.804E-04 0.04 11.2 T 11 -213.5947074 -0.132182E-07 0.560E-04 0.04 16.1 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.082 sec * total energy : -210.7854060 Eh change -0.1161346E-03 Eh gradient norm : 0.0059434 Eh/α predicted -0.1365160E-03 ( 17.55%) displ. norm : 0.3822479 α lambda -0.1152285E-03 maximum displ.: 0.2043343 α in ANC's #4, #10, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -213.5924934 -0.213592E+03 0.731E-02 0.03 0.0 T 2 -213.5695302 0.229632E-01 0.607E-01 0.10 1.0 T 3 -213.5922447 -0.227145E-01 0.771E-02 0.04 1.0 T 4 -213.5916976 0.547179E-03 0.875E-02 0.04 1.0 T 5 -213.5912032 0.494388E-03 0.105E-01 0.03 1.0 T 6 -213.5928629 -0.165976E-02 0.210E-02 0.04 1.0 T 7 -213.5928657 -0.277319E-05 0.149E-02 0.04 1.0 T 8 -213.5928822 -0.165428E-04 0.339E-03 0.04 2.7 T 9 -213.5928823 -0.828631E-07 0.142E-03 0.04 6.4 T 10 -213.5928822 0.107518E-06 0.180E-03 0.04 5.0 T 11 -213.5928824 -0.177614E-06 0.567E-04 0.04 15.9 T 12 -213.5928824 0.240122E-07 0.799E-04 0.04 11.3 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.082 sec * total energy : -210.7854736 Eh change -0.6761514E-04 Eh gradient norm : 0.0058218 Eh/α predicted -0.6603488E-04 ( -2.34%) displ. norm : 0.1921438 α lambda -0.1166533E-03 maximum displ.: 0.0947920 α in ANC's #11, #12, #17, ... * RMSD in coord.: 0.5954096 α energy gain -0.3557633E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9935589560658650E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010132 0.010202 0.010276 0.010359 0.010433 0.010466 0.010488 0.010592 0.010675 0.010922 Highest eigenvalues 2.173309 2.183367 2.214780 2.343076 2.345887 2.350349 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -213.5975969 -0.213598E+03 0.387E-02 0.03 0.0 T 2 -213.5926442 0.495270E-02 0.257E-01 0.07 1.0 T 3 -213.5976346 -0.499043E-02 0.247E-02 0.04 1.0 T 4 -213.5967732 0.861454E-03 0.717E-02 0.04 1.0 T 5 -213.5974907 -0.717553E-03 0.379E-02 0.03 1.0 T 6 -213.5976697 -0.179015E-03 0.128E-02 0.04 1.0 T 7 -213.5976777 -0.795811E-05 0.630E-03 0.04 1.4 T 8 -213.5976815 -0.381368E-05 0.102E-03 0.04 8.8 T 9 -213.5976814 0.456897E-07 0.973E-04 0.04 9.3 T 10 -213.5976815 -0.389184E-07 0.657E-04 0.04 13.7 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.081 sec * total energy : -210.7855368 Eh change -0.6318802E-04 Eh gradient norm : 0.0044973 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0417806 α lambda -0.5436488E-04 maximum displ.: 0.0109251 α in ANC's #9, #44, #28, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -213.5961944 -0.213596E+03 0.107E-02 0.04 0.0 T 2 -213.5956368 0.557630E-03 0.658E-02 0.03 1.0 T 3 -213.5961634 -0.526687E-03 0.149E-02 0.04 1.0 T 4 -213.5961923 -0.288902E-04 0.104E-02 0.04 1.0 T 5 -213.5961870 0.529575E-05 0.118E-02 0.04 1.0 T 6 -213.5962018 -0.147686E-04 0.210E-03 0.04 4.3 T 7 -213.5962019 -0.723078E-07 0.840E-04 0.04 10.7 T 8 -213.5962019 -0.125115E-07 0.485E-04 0.04 18.6 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.082 sec * total energy : -210.7855782 Eh change -0.4144207E-04 Eh gradient norm : 0.0015967 Eh/α predicted -0.2776230E-04 ( -33.01%) displ. norm : 0.1461435 α lambda -0.6364294E-04 maximum displ.: 0.0414355 α in ANC's #9, #29, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -213.5933566 -0.213593E+03 0.323E-02 0.04 0.0 T 2 -213.5881256 0.523103E-02 0.205E-01 0.04 1.0 T 3 -213.5930163 -0.489076E-02 0.556E-02 0.04 1.0 T 4 -213.5933319 -0.315566E-03 0.260E-02 0.03 1.0 T 5 -213.5932965 0.353577E-04 0.388E-02 0.04 1.0 T 6 -213.5934348 -0.138231E-03 0.108E-02 0.04 1.0 T 7 -213.5934393 -0.452285E-05 0.261E-03 0.04 3.5 T 8 -213.5934394 -0.139655E-06 0.173E-03 0.04 5.2 T 9 -213.5934396 -0.154269E-06 0.347E-04 0.04 26.0 T 10 -213.5934396 0.330608E-07 0.641E-04 0.04 14.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.082 sec * total energy : -210.7856322 Eh change -0.5399006E-04 Eh gradient norm : 0.0044213 Eh/α predicted -0.3212385E-04 ( -40.50%) displ. norm : 0.1023099 α lambda -0.4842224E-04 maximum displ.: 0.0314046 α in ANC's #9, #29, #28, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -213.5932752 -0.213593E+03 0.182E-02 0.04 0.0 T 2 -213.5923049 0.970328E-03 0.976E-02 0.03 1.0 T 3 -213.5931881 -0.883260E-03 0.251E-02 0.04 1.0 T 4 -213.5931957 -0.759596E-05 0.244E-02 0.03 1.0 T 5 -213.5932717 -0.759496E-04 0.140E-02 0.04 1.0 T 6 -213.5932901 -0.184248E-04 0.567E-03 0.04 1.6 T 7 -213.5932929 -0.280029E-05 0.186E-03 0.04 4.8 T 8 -213.5932931 -0.171142E-06 0.117E-03 0.04 7.7 T 9 -213.5932932 -0.943847E-07 0.325E-04 0.04 27.8 T 10 -213.5932932 0.583930E-08 0.363E-04 0.04 24.9 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.082 sec * total energy : -210.7856736 Eh change -0.4136144E-04 Eh gradient norm : 0.0042820 Eh/α predicted -0.2456115E-04 ( -40.62%) displ. norm : 0.3960603 α lambda -0.1728372E-03 maximum displ.: 0.1184310 α in ANC's #9, #29, #14, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -213.5918083 -0.213592E+03 0.755E-02 0.04 0.0 T 2 -213.5814953 0.103130E-01 0.344E-01 0.04 1.0 T 3 -213.5884167 -0.692142E-02 0.162E-01 0.05 1.0 T 4 -213.5906806 -0.226391E-02 0.995E-02 0.03 1.0 T 5 -213.5910586 -0.377921E-03 0.113E-01 0.05 1.0 T 6 -213.5922345 -0.117596E-02 0.300E-02 0.04 1.0 T 7 -213.5922433 -0.874767E-05 0.871E-03 0.04 1.0 T 8 -213.5922354 0.785691E-05 0.113E-02 0.04 1.0 T 9 -213.5922455 -0.101336E-04 0.313E-03 0.04 2.9 T 10 -213.5922457 -0.158113E-06 0.284E-03 0.04 3.2 T 11 -213.5922462 -0.516178E-06 0.110E-03 0.04 8.2 T 12 -213.5922463 -0.450592E-07 0.909E-04 0.04 9.9 T 13 -213.5922463 -0.578277E-07 0.899E-05 0.04 100.3 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.082 sec * total energy : -210.7857628 Eh change -0.8922116E-04 Eh gradient norm : 0.0058547 Eh/α predicted -0.9997797E-04 ( 12.06%) displ. norm : 0.0512759 α lambda -0.6878846E-04 maximum displ.: 0.0165320 α in ANC's #9, #1, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -213.5944890 -0.213594E+03 0.119E-02 0.04 0.0 T 2 -213.5940720 0.416948E-03 0.486E-02 0.04 1.0 T 3 -213.5943940 -0.322009E-03 0.244E-02 0.03 1.0 T 4 -213.5944725 -0.784758E-04 0.194E-02 0.04 1.0 T 5 -213.5944947 -0.221392E-04 0.631E-03 0.04 1.4 T 6 -213.5944931 0.157093E-05 0.494E-03 0.04 1.8 T 7 -213.5944950 -0.193039E-05 0.169E-03 0.04 5.3 T 8 -213.5944952 -0.184313E-06 0.956E-04 0.04 9.4 T 9 -213.5944953 -0.763809E-07 0.163E-04 0.04 55.2 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.082 sec * total energy : -210.7858151 Eh change -0.5229761E-04 Eh gradient norm : 0.0032006 Eh/α predicted -0.3449898E-04 ( -34.03%) displ. norm : 0.2508910 α lambda -0.9924791E-04 maximum displ.: 0.0782559 α in ANC's #9, #14, #4, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -213.5960774 -0.213596E+03 0.404E-02 0.04 0.0 T 2 -213.5936928 0.238456E-02 0.158E-01 0.04 1.0 T 3 -213.5958250 -0.213215E-02 0.489E-02 0.03 1.0 T 4 -213.5946299 0.119504E-02 0.100E-01 0.05 1.0 T 5 -213.5961047 -0.147472E-02 0.242E-02 0.04 1.0 T 6 -213.5961481 -0.433915E-04 0.154E-02 0.04 1.0 T 7 -213.5961617 -0.136124E-04 0.511E-03 0.04 1.8 T 8 -213.5961617 -0.684381E-07 0.460E-03 0.04 2.0 T 9 -213.5961636 -0.188055E-05 0.840E-04 0.04 10.7 T 10 -213.5961637 -0.377792E-07 0.609E-04 0.04 14.8 T 11 -213.5961637 -0.229020E-07 0.177E-04 0.04 51.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.082 sec * total energy : -210.7858891 Eh change -0.7396941E-04 Eh gradient norm : 0.0030083 Eh/α predicted -0.5275078E-04 ( -28.69%) displ. norm : 0.3075935 α lambda -0.9261575E-04 maximum displ.: 0.0913910 α in ANC's #4, #9, #14, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -213.5956110 -0.213596E+03 0.443E-02 0.04 0.0 T 2 -213.5933389 0.227203E-02 0.148E-01 0.04 1.0 T 3 -213.5953301 -0.199115E-02 0.512E-02 0.03 1.0 T 4 -213.5937147 0.161536E-02 0.120E-01 0.06 1.0 T 5 -213.5955777 -0.186299E-02 0.319E-02 0.04 1.0 T 6 -213.5956729 -0.952143E-04 0.187E-02 0.04 1.0 T 7 -213.5957006 -0.276196E-04 0.398E-03 0.04 2.3 T 8 -213.5956984 0.219067E-05 0.560E-03 0.04 1.6 T 9 -213.5957012 -0.278949E-05 0.156E-03 0.04 5.8 T 10 -213.5957013 -0.134684E-06 0.102E-03 0.04 8.9 T 11 -213.5957014 -0.634809E-07 0.281E-04 0.04 32.1 T 12 -213.5957013 0.170220E-07 0.517E-04 0.04 17.5 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.082 sec * total energy : -210.7859568 Eh change -0.6772759E-04 Eh gradient norm : 0.0037300 Eh/α predicted -0.5069435E-04 ( -25.15%) displ. norm : 0.2321765 α lambda -0.8680187E-04 maximum displ.: 0.0767720 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -213.5960989 -0.213596E+03 0.316E-02 0.04 0.0 T 2 -213.5949746 0.112430E-02 0.836E-02 0.05 1.0 T 3 -213.5953309 -0.356311E-03 0.660E-02 0.03 1.0 T 4 -213.5958984 -0.567478E-03 0.393E-02 0.04 1.0 T 5 -213.5958696 0.287944E-04 0.547E-02 0.04 1.0 T 6 -213.5961179 -0.248296E-03 0.102E-02 0.04 1.0 T 7 -213.5961212 -0.332642E-05 0.185E-03 0.04 4.9 T 8 -213.5961207 0.550870E-06 0.279E-03 0.04 3.2 T 9 -213.5961214 -0.677891E-06 0.643E-04 0.04 14.0 T 10 -213.5961214 -0.157296E-07 0.527E-04 0.04 17.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.082 sec * total energy : -210.7860041 Eh change -0.4732796E-04 Eh gradient norm : 0.0037292 Eh/α predicted -0.4574411E-04 ( -3.35%) displ. norm : 0.3137240 α lambda -0.6932957E-04 maximum displ.: 0.0989316 α in ANC's #4, #1, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -213.5923982 -0.213592E+03 0.414E-02 0.04 0.0 T 2 -213.5899335 0.246474E-02 0.146E-01 0.03 1.0 T 3 -213.5919688 -0.203528E-02 0.564E-02 0.04 1.0 T 4 -213.5915280 0.440817E-03 0.814E-02 0.03 1.0 T 5 -213.5921940 -0.666025E-03 0.411E-02 0.04 1.0 T 6 -213.5924117 -0.217739E-03 0.226E-02 0.04 1.0 T 7 -213.5924655 -0.537473E-04 0.393E-03 0.04 2.3 T 8 -213.5924640 0.147805E-05 0.524E-03 0.04 1.7 T 9 -213.5924667 -0.265759E-05 0.733E-04 0.04 12.3 T 10 -213.5924665 0.160746E-06 0.165E-03 0.04 5.5 T 11 -213.5924666 -0.147681E-06 0.819E-04 0.04 11.0 T 12 -213.5924667 -0.540939E-07 0.220E-04 0.04 40.9 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.082 sec * total energy : -210.7860173 Eh change -0.1317953E-04 Eh gradient norm : 0.0059867 Eh/α predicted -0.3807986E-04 ( 188.93%) displ. norm : 0.0951182 α lambda -0.9051790E-04 maximum displ.: 0.0299264 α in ANC's #29, #14, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -213.5948576 -0.213595E+03 0.244E-02 0.04 0.0 T 2 -213.5927819 0.207573E-02 0.116E-01 0.04 1.0 T 3 -213.5947167 -0.193483E-02 0.355E-02 0.04 1.0 T 4 -213.5947368 -0.200634E-04 0.435E-02 0.03 1.0 T 5 -213.5948928 -0.156040E-03 0.124E-02 0.04 1.0 T 6 -213.5949038 -0.109648E-04 0.822E-03 0.04 1.1 T 7 -213.5949069 -0.306796E-05 0.331E-03 0.04 2.7 T 8 -213.5949071 -0.226144E-06 0.286E-03 0.04 3.2 T 9 -213.5949079 -0.794453E-06 0.414E-04 0.04 21.8 T 10 -213.5949079 -0.506753E-08 0.318E-04 0.04 28.4 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.082 sec * total energy : -210.7860699 Eh change -0.5257438E-04 Eh gradient norm : 0.0020044 Eh/α predicted -0.4566936E-04 ( -13.13%) displ. norm : 0.1280886 α lambda -0.3842728E-04 maximum displ.: 0.0458235 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -213.5952885 -0.213595E+03 0.207E-02 0.04 0.0 T 2 -213.5928022 0.248631E-02 0.116E-01 0.04 1.0 T 3 -213.5951504 -0.234820E-02 0.424E-02 0.04 1.0 T 4 -213.5953045 -0.154144E-03 0.159E-02 0.04 1.0 T 5 -213.5953140 -0.945091E-05 0.107E-02 0.04 1.0 T 6 -213.5953015 0.124585E-04 0.132E-02 0.04 1.0 T 7 -213.5953187 -0.172220E-04 0.253E-03 0.04 3.6 T 8 -213.5953196 -0.828525E-06 0.121E-03 0.04 7.5 T 9 -213.5953196 -0.869857E-07 0.417E-04 0.04 21.6 T 10 -213.5953196 -0.403622E-08 0.360E-04 0.04 25.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.081 sec * total energy : -210.7861000 Eh change -0.3012720E-04 Eh gradient norm : 0.0016346 Eh/α predicted -0.1952923E-04 ( -35.18%) displ. norm : 0.4057550 α lambda -0.5542878E-04 maximum displ.: 0.1456779 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -213.5941062 -0.213594E+03 0.543E-02 0.04 0.0 T 2 -213.5838941 0.102122E-01 0.239E-01 0.06 1.0 T 3 -213.5928387 -0.894459E-02 0.126E-01 0.05 1.0 T 4 -213.5941901 -0.135142E-02 0.361E-02 0.04 1.0 T 5 -213.5940736 0.116478E-03 0.425E-02 0.03 1.0 T 6 -213.5938535 0.220143E-03 0.631E-02 0.03 1.0 T 7 -213.5942788 -0.425327E-03 0.841E-03 0.04 1.1 T 8 -213.5942839 -0.513854E-05 0.233E-03 0.04 3.9 T 9 -213.5942842 -0.290209E-06 0.990E-04 0.04 9.1 T 10 -213.5942843 -0.366764E-07 0.637E-04 0.04 14.1 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.082 sec * total energy : -210.7861432 Eh change -0.4322535E-04 Eh gradient norm : 0.0038564 Eh/α predicted -0.2974821E-04 ( -31.18%) displ. norm : 0.0783674 α lambda -0.3433671E-04 maximum displ.: 0.0306610 α in ANC's #8, #3, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -213.5956652 -0.213596E+03 0.120E-02 0.04 0.0 T 2 -213.5953231 0.342046E-03 0.754E-02 0.04 1.0 T 3 -213.5956553 -0.332189E-03 0.141E-02 0.04 1.0 T 4 -213.5955609 0.943822E-04 0.243E-02 0.04 1.0 T 5 -213.5956495 -0.885900E-04 0.148E-02 0.04 1.0 T 6 -213.5956692 -0.196473E-04 0.736E-03 0.04 1.2 T 7 -213.5956732 -0.402901E-05 0.218E-03 0.04 4.1 T 8 -213.5956738 -0.623294E-06 0.556E-04 0.04 16.2 T 9 -213.5956738 -0.188328E-07 0.477E-04 0.04 18.9 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.082 sec * total energy : -210.7861709 Eh change -0.2766334E-04 Eh gradient norm : 0.0027191 Eh/α predicted -0.1727860E-04 ( -37.54%) displ. norm : 0.2828167 α lambda -0.7407158E-04 maximum displ.: 0.1001701 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -213.5960361 -0.213596E+03 0.326E-02 0.03 0.0 T 2 -213.5935080 0.252816E-02 0.194E-01 0.06 1.0 T 3 -213.5960213 -0.251330E-02 0.289E-02 0.04 1.0 T 4 -213.5951588 0.862538E-03 0.724E-02 0.05 1.0 T 5 -213.5958049 -0.646171E-03 0.474E-02 0.03 1.0 T 6 -213.5959215 -0.116589E-03 0.379E-02 0.03 1.0 T 7 -213.5960836 -0.162043E-03 0.597E-03 0.04 1.5 T 8 -213.5960852 -0.167674E-05 0.134E-03 0.04 6.7 T 9 -213.5960854 -0.113822E-06 0.145E-03 0.04 6.2 T 10 -213.5960855 -0.143584E-06 0.373E-04 0.04 24.2 T 11 -213.5960855 0.229502E-07 0.623E-04 0.04 14.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.082 sec * total energy : -210.7862229 Eh change -0.5203824E-04 Eh gradient norm : 0.0019282 Eh/α predicted -0.3999944E-04 ( -23.13%) displ. norm : 0.3060730 α lambda -0.4030261E-04 maximum displ.: 0.1108487 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -213.5955077 -0.213596E+03 0.348E-02 0.03 0.0 T 2 -213.5916159 0.389180E-02 0.190E-01 0.07 1.0 T 3 -213.5955355 -0.391953E-02 0.233E-02 0.04 1.0 T 4 -213.5951617 0.373738E-03 0.613E-02 0.04 1.0 T 5 -213.5951855 -0.238069E-04 0.499E-02 0.03 1.0 T 6 -213.5955452 -0.359687E-03 0.150E-02 0.04 1.0 T 7 -213.5955636 -0.183635E-04 0.498E-03 0.04 1.8 T 8 -213.5955671 -0.347513E-05 0.228E-03 0.04 4.0 T 9 -213.5955679 -0.872979E-06 0.744E-04 0.04 12.1 T 10 -213.5955680 -0.412016E-07 0.339E-04 0.04 26.6 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.081 sec * total energy : -210.7862588 Eh change -0.3586750E-04 Eh gradient norm : 0.0025801 Eh/α predicted -0.2099305E-04 ( -41.47%) displ. norm : 0.1093594 α lambda -0.2506114E-04 maximum displ.: 0.0442630 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -213.5956637 -0.213596E+03 0.132E-02 0.04 0.0 T 2 -213.5948652 0.798481E-03 0.718E-02 0.05 1.0 T 3 -213.5956622 -0.797019E-03 0.109E-02 0.04 1.0 T 4 -213.5956354 0.268261E-04 0.208E-02 0.04 1.0 T 5 -213.5956544 -0.189731E-04 0.114E-02 0.04 1.0 T 6 -213.5956662 -0.118358E-04 0.774E-03 0.04 1.2 T 7 -213.5956729 -0.668015E-05 0.115E-03 0.04 7.8 T 8 -213.5956731 -0.185399E-06 0.635E-04 0.04 14.2 T 9 -213.5956731 -0.205148E-07 0.262E-04 0.04 34.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.082 sec * total energy : -210.7862784 Eh change -0.1956865E-04 Eh gradient norm : 0.0019921 Eh/α predicted -0.1268766E-04 ( -35.16%) displ. norm : 0.4047872 α lambda -0.5079200E-04 maximum displ.: 0.1613330 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -213.5939178 -0.213594E+03 0.447E-02 0.03 0.0 T 2 -213.5874770 0.644079E-02 0.211E-01 0.08 1.0 T 3 -213.5939664 -0.648933E-02 0.319E-02 0.04 1.0 T 4 -213.5936487 0.317721E-03 0.629E-02 0.04 1.0 T 5 -213.5936720 -0.233450E-04 0.457E-02 0.03 1.0 T 6 -213.5939682 -0.296164E-03 0.218E-02 0.04 1.0 T 7 -213.5940185 -0.503435E-04 0.489E-03 0.04 1.8 T 8 -213.5940215 -0.299344E-05 0.245E-03 0.04 3.7 T 9 -213.5940222 -0.660260E-06 0.136E-03 0.04 6.6 T 10 -213.5940223 -0.174598E-06 0.482E-04 0.04 18.7 T 11 -213.5940223 0.236383E-08 0.323E-04 0.04 27.9 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.082 sec * total energy : -210.7863108 Eh change -0.3243695E-04 Eh gradient norm : 0.0031894 Eh/α predicted -0.2724558E-04 ( -16.00%) displ. norm : 0.0635971 α lambda -0.2615845E-04 maximum displ.: 0.0251395 α in ANC's #11, #14, #22, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -213.5960053 -0.213596E+03 0.112E-02 0.04 0.0 T 2 -213.5954527 0.552623E-03 0.543E-02 0.04 1.0 T 3 -213.5959791 -0.526410E-03 0.161E-02 0.04 1.0 T 4 -213.5960074 -0.283573E-04 0.120E-02 0.04 1.0 T 5 -213.5960019 0.551326E-05 0.982E-03 0.04 1.0 T 6 -213.5960079 -0.595603E-05 0.575E-03 0.04 1.6 T 7 -213.5960124 -0.452755E-05 0.106E-03 0.04 8.5 T 8 -213.5960125 -0.117230E-06 0.419E-04 0.04 21.5 T 9 -213.5960125 -0.287608E-08 0.204E-04 0.04 44.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.7863236 Eh change -0.1283667E-04 Eh gradient norm : 0.0024486 Eh/α predicted -0.1313486E-04 ( 2.32%) displ. norm : 0.1435622 α lambda -0.4346163E-04 maximum displ.: 0.0611758 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -213.5957748 -0.213596E+03 0.163E-02 0.04 0.0 T 2 -213.5954730 0.301889E-03 0.594E-02 0.04 1.0 T 3 -213.5957457 -0.272793E-03 0.160E-02 0.04 1.0 T 4 -213.5954775 0.268260E-03 0.417E-02 0.04 1.0 T 5 -213.5957494 -0.271899E-03 0.164E-02 0.04 1.0 T 6 -213.5957633 -0.138804E-04 0.116E-02 0.04 1.0 T 7 -213.5957810 -0.177650E-04 0.187E-03 0.04 4.8 T 8 -213.5957813 -0.275212E-06 0.107E-03 0.04 8.5 T 9 -213.5957813 -0.438382E-07 0.664E-04 0.04 13.6 T 10 -213.5957814 -0.309418E-07 0.279E-04 0.04 32.4 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.082 sec * total energy : -210.7863427 Eh change -0.1902304E-04 Eh gradient norm : 0.0032988 Eh/α predicted -0.2218427E-04 ( 16.62%) displ. norm : 0.0926129 α lambda -0.3752253E-04 maximum displ.: 0.0436561 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -213.5964339 -0.213596E+03 0.129E-02 0.04 0.0 T 2 -213.5956787 0.755217E-03 0.771E-02 0.05 1.0 T 3 -213.5964207 -0.742016E-03 0.128E-02 0.04 1.0 T 4 -213.5963987 0.220305E-04 0.175E-02 0.04 1.0 T 5 -213.5964361 -0.374241E-04 0.925E-03 0.04 1.0 T 6 -213.5964417 -0.560662E-05 0.370E-03 0.04 2.4 T 7 -213.5964433 -0.159495E-05 0.251E-03 0.04 3.6 T 8 -213.5964441 -0.820539E-06 0.471E-04 0.04 19.1 T 9 -213.5964441 0.238316E-09 0.316E-04 0.04 28.5 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.082 sec * total energy : -210.7863700 Eh change -0.2733991E-04 Eh gradient norm : 0.0019662 Eh/α predicted -0.1892476E-04 ( -30.78%) displ. norm : 0.3668228 α lambda -0.4247669E-04 maximum displ.: 0.1743844 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -213.5951708 -0.213595E+03 0.389E-02 0.04 0.0 T 2 -213.5905222 0.464855E-02 0.217E-01 0.07 1.0 T 3 -213.5952002 -0.467803E-02 0.259E-02 0.04 1.0 T 4 -213.5940681 0.113217E-02 0.832E-02 0.05 1.0 T 5 -213.5950172 -0.949167E-03 0.425E-02 0.03 1.0 T 6 -213.5952335 -0.216281E-03 0.137E-02 0.04 1.0 T 7 -213.5952500 -0.164555E-04 0.392E-03 0.04 2.3 T 8 -213.5952521 -0.209743E-05 0.197E-03 0.04 4.6 T 9 -213.5952526 -0.518388E-06 0.650E-04 0.04 13.9 T 10 -213.5952526 -0.314498E-08 0.487E-04 0.04 18.5 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.081 sec * total energy : -210.7863972 Eh change -0.2719096E-04 Eh gradient norm : 0.0043132 Eh/α predicted -0.2251017E-04 ( -17.21%) displ. norm : 0.0804564 α lambda -0.3266959E-04 maximum displ.: 0.0381371 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -213.5957328 -0.213596E+03 0.895E-03 0.04 0.0 T 2 -213.5957321 0.687103E-06 0.630E-03 0.04 1.4 T 3 -213.5957004 0.316299E-04 0.144E-02 0.04 1.0 T 4 -213.5956550 0.454626E-04 0.201E-02 0.04 1.0 T 5 -213.5957312 -0.762354E-04 0.610E-03 0.04 1.5 T 6 -213.5957331 -0.185572E-05 0.141E-03 0.04 6.4 T 7 -213.5957332 -0.845233E-07 0.673E-04 0.04 13.4 T 8 -213.5957332 -0.233285E-07 0.620E-04 0.04 14.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.082 sec * total energy : -210.7864183 Eh change -0.2110271E-04 Eh gradient norm : 0.0027355 Eh/α predicted -0.1644292E-04 ( -22.08%) displ. norm : 0.1835599 α lambda -0.4186775E-04 maximum displ.: 0.0915763 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -213.5959366 -0.213596E+03 0.178E-02 0.04 0.0 T 2 -213.5957323 0.204239E-03 0.451E-02 0.04 1.0 T 3 -213.5958694 -0.137098E-03 0.242E-02 0.04 1.0 T 4 -213.5954765 0.392927E-03 0.494E-02 0.04 1.0 T 5 -213.5959007 -0.424241E-03 0.169E-02 0.04 1.0 T 6 -213.5959402 -0.395138E-04 0.459E-03 0.04 2.0 T 7 -213.5959426 -0.239163E-05 0.186E-03 0.04 4.8 T 8 -213.5959430 -0.404757E-06 0.444E-04 0.04 20.3 T 9 -213.5959430 0.130257E-09 0.330E-04 0.04 27.3 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.082 sec * total energy : -210.7864452 Eh change -0.2686582E-04 Eh gradient norm : 0.0015028 Eh/α predicted -0.2164161E-04 ( -19.45%) displ. norm : 0.3694259 α lambda -0.2724922E-04 maximum displ.: 0.1899263 α in ANC's #3, #1, #8, ... * RMSD in coord.: 0.3432729 α energy gain -0.9715656E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9986304184030567E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010135 0.010207 0.010294 0.010360 0.010448 0.010493 0.010575 0.010636 0.010690 0.010914 Highest eigenvalues 2.172391 2.180928 2.214415 2.341393 2.348757 2.349851 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -213.5934664 -0.213593E+03 0.329E-02 0.04 0.0 T 2 -213.5922457 0.122069E-02 0.114E-01 0.05 1.0 T 3 -213.5933210 -0.107535E-02 0.349E-02 0.04 1.0 T 4 -213.5920699 0.125112E-02 0.883E-02 0.05 1.0 T 5 -213.5934264 -0.135648E-02 0.239E-02 0.04 1.0 T 6 -213.5934917 -0.653341E-04 0.432E-03 0.04 2.1 T 7 -213.5934921 -0.413766E-06 0.245E-03 0.04 3.7 T 8 -213.5934928 -0.699308E-06 0.120E-03 0.04 7.5 T 9 -213.5934930 -0.122137E-06 0.670E-04 0.04 13.5 T 10 -213.5934930 -0.278093E-07 0.328E-04 0.04 27.5 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.082 sec * total energy : -210.7864548 Eh change -0.9689212E-05 Eh gradient norm : 0.0035227 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0262724 α lambda -0.3241293E-04 maximum displ.: 0.0072190 α in ANC's #31, #8, #22, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -213.5953668 -0.213595E+03 0.611E-03 0.04 0.0 T 2 -213.5953608 0.598314E-05 0.868E-03 0.04 1.0 T 3 -213.5953324 0.284999E-04 0.150E-02 0.04 1.0 T 4 -213.5953566 -0.242748E-04 0.804E-03 0.04 1.1 T 5 -213.5953565 0.126542E-06 0.914E-03 0.04 1.0 T 6 -213.5953671 -0.106121E-04 0.148E-03 0.04 6.1 T 7 -213.5953671 0.140766E-07 0.105E-03 0.04 8.6 T 8 -213.5953672 -0.142728E-06 0.462E-04 0.04 19.5 T 9 -213.5953673 -0.293998E-07 0.134E-04 0.04 67.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.7864774 Eh change -0.2255176E-04 Eh gradient norm : 0.0010426 Eh/α predicted -0.1631935E-04 ( -27.64%) displ. norm : 0.0671577 α lambda -0.1845912E-04 maximum displ.: 0.0198391 α in ANC's #8, #31, #30, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -213.5971780 -0.213597E+03 0.116E-02 0.04 0.0 T 2 -213.5968129 0.365030E-03 0.466E-02 0.04 1.0 T 3 -213.5971516 -0.338666E-03 0.153E-02 0.04 1.0 T 4 -213.5971642 -0.125923E-04 0.149E-02 0.04 1.0 T 5 -213.5971720 -0.775750E-05 0.945E-03 0.04 1.0 T 6 -213.5971797 -0.769373E-05 0.513E-03 0.04 1.8 T 7 -213.5971821 -0.241900E-05 0.146E-03 0.04 6.2 T 8 -213.5971824 -0.357086E-06 0.590E-04 0.04 15.3 T 9 -213.5971825 -0.393949E-07 0.237E-04 0.04 38.1 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.082 sec * total energy : -210.7864947 Eh change -0.1728208E-04 Eh gradient norm : 0.0018637 Eh/α predicted -0.9248232E-05 ( -46.49%) displ. norm : 0.1007045 α lambda -0.1861226E-04 maximum displ.: 0.0324107 α in ANC's #8, #30, #31, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -213.5973427 -0.213597E+03 0.166E-02 0.04 0.0 T 2 -213.5960962 0.124655E-02 0.835E-02 0.04 1.0 T 3 -213.5972943 -0.119814E-02 0.213E-02 0.04 1.0 T 4 -213.5973523 -0.580247E-04 0.104E-02 0.04 1.0 T 5 -213.5973298 0.225278E-04 0.169E-02 0.04 1.0 T 6 -213.5973516 -0.217663E-04 0.577E-03 0.04 1.6 T 7 -213.5973552 -0.367047E-05 0.200E-03 0.04 4.5 T 8 -213.5973559 -0.683012E-06 0.565E-04 0.04 16.0 T 9 -213.5973559 -0.149936E-07 0.310E-04 0.04 29.1 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.7865184 Eh change -0.2369743E-04 Eh gradient norm : 0.0022925 Eh/α predicted -0.9386221E-05 ( -60.39%) displ. norm : 0.3033458 α lambda -0.7757921E-04 maximum displ.: 0.0991203 α in ANC's #30, #8, #31, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -213.5955383 -0.213596E+03 0.495E-02 0.04 0.0 T 2 -213.5828876 0.126507E-01 0.268E-01 0.07 1.0 T 3 -213.5955990 -0.127115E-01 0.389E-02 0.04 1.0 T 4 -213.5955345 0.645761E-04 0.522E-02 0.04 1.0 T 5 -213.5954666 0.678301E-04 0.412E-02 0.04 1.0 T 6 -213.5954473 0.193388E-04 0.424E-02 0.04 1.0 T 7 -213.5956878 -0.240521E-03 0.547E-03 0.04 1.6 T 8 -213.5956904 -0.259166E-05 0.290E-03 0.04 3.1 T 9 -213.5956910 -0.621190E-06 0.997E-04 0.04 9.0 T 10 -213.5956911 -0.303027E-07 0.663E-04 0.04 13.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.082 sec * total energy : -210.7865529 Eh change -0.3457027E-04 Eh gradient norm : 0.0035306 Eh/α predicted -0.4239160E-04 ( 22.62%) displ. norm : 0.0229774 α lambda -0.2886371E-04 maximum displ.: 0.0063495 α in ANC's #48, #20, #16, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -213.5959417 -0.213596E+03 0.912E-03 0.04 0.0 T 2 -213.5959244 0.172140E-04 0.134E-02 0.04 1.0 T 3 -213.5959248 -0.361557E-06 0.197E-02 0.04 1.0 T 4 -213.5959408 -0.159957E-04 0.476E-03 0.04 1.9 T 5 -213.5958663 0.745382E-04 0.202E-02 0.04 1.0 T 6 -213.5959409 -0.746867E-04 0.391E-03 0.04 2.3 T 7 -213.5959426 -0.165172E-05 0.126E-03 0.04 7.2 T 8 -213.5959428 -0.222447E-06 0.525E-04 0.04 17.2 T 9 -213.5959429 -0.355128E-07 0.252E-04 0.04 35.7 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.082 sec * total energy : -210.7865716 Eh change -0.1863420E-04 Eh gradient norm : 0.0016404 Eh/α predicted -0.1444049E-04 ( -22.51%) displ. norm : 0.1226408 α lambda -0.1903555E-04 maximum displ.: 0.0481848 α in ANC's #8, #30, #9, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -213.5953144 -0.213595E+03 0.175E-02 0.04 0.0 T 2 -213.5928848 0.242959E-02 0.115E-01 0.04 1.0 T 3 -213.5953293 -0.244451E-02 0.114E-02 0.04 1.0 T 4 -213.5953158 0.135082E-04 0.136E-02 0.04 1.0 T 5 -213.5952963 0.194522E-04 0.219E-02 0.04 1.0 T 6 -213.5953348 -0.384436E-04 0.592E-03 0.04 1.5 T 7 -213.5953396 -0.479665E-05 0.169E-03 0.04 5.3 T 8 -213.5953399 -0.380205E-06 0.777E-04 0.04 11.6 T 9 -213.5953400 -0.422316E-07 0.282E-04 0.04 32.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.7865902 Eh change -0.1866270E-04 Eh gradient norm : 0.0018072 Eh/α predicted -0.9581611E-05 ( -48.66%) displ. norm : 0.1140912 α lambda -0.1939779E-04 maximum displ.: 0.0456429 α in ANC's #8, #30, #45, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -213.5954158 -0.213595E+03 0.158E-02 0.04 0.0 T 2 -213.5947351 0.680754E-03 0.608E-02 0.03 1.0 T 3 -213.5953498 -0.614729E-03 0.236E-02 0.04 1.0 T 4 -213.5954189 -0.690557E-04 0.837E-03 0.04 1.1 T 5 -213.5953997 0.191293E-04 0.115E-02 0.04 1.0 T 6 -213.5954040 -0.426465E-05 0.156E-02 0.04 1.0 T 7 -213.5954243 -0.202853E-04 0.114E-03 0.04 7.9 T 8 -213.5954243 -0.573921E-07 0.639E-04 0.04 14.1 T 9 -213.5954244 -0.136230E-07 0.270E-04 0.04 33.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.7866117 Eh change -0.2145458E-04 Eh gradient norm : 0.0019170 Eh/α predicted -0.9756541E-05 ( -54.52%) displ. norm : 0.2922059 α lambda -0.2960331E-04 maximum displ.: 0.1141719 α in ANC's #8, #30, #9, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -213.5932576 -0.213593E+03 0.336E-02 0.04 0.0 T 2 -213.5912015 0.205616E-02 0.105E-01 0.04 1.0 T 3 -213.5929582 -0.175674E-02 0.484E-02 0.04 1.0 T 4 -213.5932237 -0.265517E-03 0.293E-02 0.04 1.0 T 5 -213.5929688 0.254903E-03 0.613E-02 0.04 1.0 T 6 -213.5932370 -0.268163E-03 0.163E-02 0.04 1.0 T 7 -213.5932816 -0.446260E-04 0.270E-03 0.04 3.3 T 8 -213.5932826 -0.945069E-06 0.203E-03 0.04 4.4 T 9 -213.5932828 -0.204307E-06 0.561E-04 0.04 16.1 T 10 -213.5932827 0.271846E-07 0.745E-04 0.04 12.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.082 sec * total energy : -210.7866081 Eh change 0.3646479E-05 Eh gradient norm : 0.0059147 Eh/α predicted -0.1536319E-04 (-521.32%) displ. norm : 0.0832742 α lambda -0.6885773E-04 maximum displ.: 0.0321864 α in ANC's #22, #31, #24, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -213.5951385 -0.213595E+03 0.196E-02 0.04 0.0 T 2 -213.5928649 0.227360E-02 0.111E-01 0.06 1.0 T 3 -213.5951376 -0.227266E-02 0.163E-02 0.04 1.0 T 4 -213.5951472 -0.960170E-05 0.208E-02 0.04 1.0 T 5 -213.5951433 0.384071E-05 0.142E-02 0.04 1.0 T 6 -213.5951579 -0.145172E-04 0.860E-03 0.04 1.0 T 7 -213.5951656 -0.776555E-05 0.322E-03 0.04 2.8 T 8 -213.5951671 -0.143637E-05 0.789E-04 0.04 11.4 T 9 -213.5951671 -0.255045E-07 0.243E-04 0.04 37.1 T 10 -213.5951671 0.396119E-08 0.289E-04 0.04 31.2 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.082 sec * total energy : -210.7866488 Eh change -0.4074138E-04 Eh gradient norm : 0.0023559 Eh/α predicted -0.3466918E-04 ( -14.90%) displ. norm : 0.0595156 α lambda -0.1737044E-04 maximum displ.: 0.0176673 α in ANC's #8, #22, #17, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -213.5955571 -0.213596E+03 0.112E-02 0.04 0.0 T 2 -213.5947222 0.834816E-03 0.657E-02 0.05 1.0 T 3 -213.5955503 -0.828100E-03 0.108E-02 0.04 1.0 T 4 -213.5955527 -0.238602E-05 0.109E-02 0.04 1.0 T 5 -213.5955588 -0.605754E-05 0.122E-02 0.04 1.0 T 6 -213.5955654 -0.657271E-05 0.291E-03 0.04 3.1 T 7 -213.5955664 -0.100923E-05 0.695E-04 0.04 13.0 T 8 -213.5955664 -0.473785E-07 0.433E-04 0.04 20.8 T 9 -213.5955664 -0.229504E-07 0.171E-04 0.04 52.8 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.082 sec * total energy : -210.7866628 Eh change -0.1402197E-04 Eh gradient norm : 0.0015427 Eh/α predicted -0.8717958E-05 ( -37.83%) displ. norm : 0.2623261 α lambda -0.3579657E-04 maximum displ.: 0.0860774 α in ANC's #8, #9, #61, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -213.5951813 -0.213595E+03 0.394E-02 0.04 0.0 T 2 -213.5881257 0.705564E-02 0.189E-01 0.08 1.0 T 3 -213.5950718 -0.694613E-02 0.379E-02 0.04 1.0 T 4 -213.5950043 0.675859E-04 0.558E-02 0.04 1.0 T 5 -213.5952546 -0.250358E-03 0.289E-02 0.04 1.0 T 6 -213.5952766 -0.220082E-04 0.596E-03 0.04 1.5 T 7 -213.5952790 -0.239428E-05 0.257E-03 0.04 3.5 T 8 -213.5952796 -0.589871E-06 0.125E-03 0.04 7.2 T 9 -213.5952798 -0.172331E-06 0.766E-04 0.04 11.8 T 10 -213.5952798 -0.603451E-07 0.399E-04 0.04 22.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.082 sec * total energy : -210.7866936 Eh change -0.3077955E-04 Eh gradient norm : 0.0015657 Eh/α predicted -0.1844706E-04 ( -40.07%) displ. norm : 0.0708749 α lambda -0.1175179E-04 maximum displ.: 0.0194813 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -213.5956543 -0.213596E+03 0.143E-02 0.04 0.0 T 2 -213.5939099 0.174444E-02 0.943E-02 0.05 1.0 T 3 -213.5956529 -0.174301E-02 0.142E-02 0.04 1.0 T 4 -213.5956676 -0.146886E-04 0.104E-02 0.04 1.0 T 5 -213.5956633 0.423470E-05 0.131E-02 0.04 1.0 T 6 -213.5956737 -0.103526E-04 0.270E-03 0.04 3.3 T 7 -213.5956743 -0.559320E-06 0.124E-03 0.04 7.3 T 8 -213.5956744 -0.132713E-06 0.399E-04 0.04 22.6 T 9 -213.5956744 -0.952986E-08 0.162E-04 0.04 55.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.7867061 Eh change -0.1249383E-04 Eh gradient norm : 0.0013040 Eh/α predicted -0.5890582E-05 ( -52.85%) displ. norm : 0.1998326 α lambda -0.1752486E-04 maximum displ.: 0.0593908 α in ANC's #9, #1, #8, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -213.5947776 -0.213595E+03 0.281E-02 0.04 0.0 T 2 -213.5909064 0.387119E-02 0.141E-01 0.07 1.0 T 3 -213.5946950 -0.378857E-02 0.306E-02 0.04 1.0 T 4 -213.5947794 -0.844380E-04 0.326E-02 0.04 1.0 T 5 -213.5947898 -0.104427E-04 0.238E-02 0.04 1.0 T 6 -213.5948224 -0.325902E-04 0.428E-03 0.04 2.1 T 7 -213.5948252 -0.273247E-05 0.245E-03 0.04 3.7 T 8 -213.5948259 -0.722738E-06 0.141E-03 0.04 6.4 T 9 -213.5948261 -0.202514E-06 0.415E-04 0.04 21.7 T 10 -213.5948261 -0.114487E-07 0.247E-04 0.04 36.5 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.082 sec * total energy : -210.7867155 Eh change -0.9379867E-05 Eh gradient norm : 0.0032185 Eh/α predicted -0.8919104E-05 ( -4.91%) displ. norm : 0.0577096 α lambda -0.2395499E-04 maximum displ.: 0.0199766 α in ANC's #14, #8, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -213.5958575 -0.213596E+03 0.950E-03 0.04 0.0 T 2 -213.5956874 0.170075E-03 0.302E-02 0.04 1.0 T 3 -213.5957972 -0.109746E-03 0.195E-02 0.04 1.0 T 4 -213.5958576 -0.604168E-04 0.726E-03 0.04 1.2 T 5 -213.5958502 0.735904E-05 0.120E-02 0.04 1.0 T 6 -213.5958593 -0.908221E-05 0.179E-03 0.04 5.0 T 7 -213.5958595 -0.245882E-06 0.867E-04 0.04 10.4 T 8 -213.5958596 -0.714915E-07 0.589E-04 0.04 15.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.7867291 Eh change -0.1359670E-04 Eh gradient norm : 0.0014313 Eh/α predicted -0.1202012E-04 ( -11.60%) displ. norm : 0.0878607 α lambda -0.1277972E-04 maximum displ.: 0.0308765 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -213.5959022 -0.213596E+03 0.124E-02 0.04 0.0 T 2 -213.5955334 0.368839E-03 0.524E-02 0.05 1.0 T 3 -213.5958562 -0.322874E-03 0.176E-02 0.04 1.0 T 4 -213.5958587 -0.242484E-05 0.200E-02 0.04 1.0 T 5 -213.5958983 -0.396352E-04 0.926E-03 0.04 1.0 T 6 -213.5959071 -0.881126E-05 0.163E-03 0.04 5.5 T 7 -213.5959071 -0.201555E-07 0.121E-03 0.04 7.4 T 8 -213.5959073 -0.148438E-06 0.497E-04 0.04 18.1 T 9 -213.5959073 -0.280029E-07 0.205E-04 0.04 44.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.7867425 Eh change -0.1343672E-04 Eh gradient norm : 0.0011812 Eh/α predicted -0.6426455E-05 ( -52.17%) displ. norm : 0.1954948 α lambda -0.1744215E-04 maximum displ.: 0.0641098 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -213.5952318 -0.213595E+03 0.247E-02 0.04 0.0 T 2 -213.5939035 0.132831E-02 0.958E-02 0.05 1.0 T 3 -213.5950965 -0.119303E-02 0.324E-02 0.04 1.0 T 4 -213.5949662 0.130331E-03 0.492E-02 0.04 1.0 T 5 -213.5951540 -0.187877E-03 0.265E-02 0.04 1.0 T 6 -213.5952489 -0.948270E-04 0.613E-03 0.04 1.5 T 7 -213.5952503 -0.141149E-05 0.150E-03 0.04 6.0 T 8 -213.5952503 -0.298709E-07 0.146E-03 0.04 6.2 T 9 -213.5952506 -0.307262E-06 0.445E-04 0.04 20.2 T 10 -213.5952506 -0.184996E-07 0.227E-04 0.04 39.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.081 sec * total energy : -210.7867604 Eh change -0.1789404E-04 Eh gradient norm : 0.0017873 Eh/α predicted -0.8870174E-05 ( -50.43%) displ. norm : 0.1427441 α lambda -0.1265667E-04 maximum displ.: 0.0591391 α in ANC's #5, #7, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -213.5954611 -0.213595E+03 0.173E-02 0.04 0.0 T 2 -213.5953144 0.146701E-03 0.449E-02 0.04 1.0 T 3 -213.5954228 -0.108389E-03 0.214E-02 0.04 1.0 T 4 -213.5952197 0.203092E-03 0.370E-02 0.04 1.0 T 5 -213.5953540 -0.134305E-03 0.262E-02 0.04 1.0 T 6 -213.5954529 -0.988645E-04 0.107E-02 0.04 1.0 T 7 -213.5954654 -0.125108E-04 0.162E-03 0.04 5.6 T 8 -213.5954658 -0.396145E-06 0.570E-04 0.04 15.8 T 9 -213.5954658 -0.168313E-07 0.341E-04 0.04 26.4 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.082 sec * total energy : -210.7867732 Eh change -0.1279542E-04 Eh gradient norm : 0.0014375 Eh/α predicted -0.6387834E-05 ( -50.08%) displ. norm : 0.1663736 α lambda -0.1076196E-04 maximum displ.: 0.0687121 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -213.5951685 -0.213595E+03 0.195E-02 0.04 0.0 T 2 -213.5950596 0.108974E-03 0.358E-02 0.04 1.0 T 3 -213.5949694 0.901895E-04 0.387E-02 0.04 1.0 T 4 -213.5950018 -0.324484E-04 0.336E-02 0.04 1.0 T 5 -213.5950517 -0.499186E-04 0.264E-02 0.04 1.0 T 6 -213.5951476 -0.958281E-04 0.138E-02 0.04 1.0 T 7 -213.5951720 -0.243864E-04 0.159E-03 0.04 5.7 T 8 -213.5951722 -0.192742E-06 0.503E-04 0.04 17.9 T 9 -213.5951721 0.482561E-08 0.448E-04 0.04 20.1 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.7867835 Eh change -0.1035031E-04 Eh gradient norm : 0.0017496 Eh/α predicted -0.5450202E-05 ( -47.34%) displ. norm : 0.1252866 α lambda -0.1576761E-04 maximum displ.: 0.0635442 α in ANC's #5, #1, #7, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -213.5966708 -0.213597E+03 0.186E-02 0.04 0.0 T 2 -213.5956880 0.982786E-03 0.740E-02 0.04 1.0 T 3 -213.5965855 -0.897508E-03 0.271E-02 0.04 1.0 T 4 -213.5966574 -0.718924E-04 0.229E-02 0.04 1.0 T 5 -213.5966438 0.135911E-04 0.164E-02 0.04 1.0 T 6 -213.5966507 -0.685141E-05 0.168E-02 0.04 1.0 T 7 -213.5966859 -0.352712E-04 0.190E-03 0.04 4.8 T 8 -213.5966861 -0.194654E-06 0.716E-04 0.04 12.6 T 9 -213.5966861 -0.141059E-07 0.341E-04 0.04 26.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -210.7867903 Eh change -0.6742471E-05 Eh gradient norm : 0.0019243 Eh/α predicted -0.7943223E-05 ( 17.81%) displ. norm : 0.1175976 α lambda -0.1116374E-04 maximum displ.: 0.0461242 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -213.5957353 -0.213596E+03 0.199E-02 0.04 0.0 T 2 -213.5928405 0.289482E-02 0.124E-01 0.06 1.0 T 3 -213.5957330 -0.289251E-02 0.166E-02 0.04 1.0 T 4 -213.5957309 0.215682E-05 0.272E-02 0.04 1.0 T 5 -213.5957611 -0.302153E-04 0.943E-03 0.04 1.0 T 6 -213.5957653 -0.424038E-05 0.549E-03 0.04 1.6 T 7 -213.5957703 -0.496981E-05 0.218E-03 0.04 4.1 T 8 -213.5957709 -0.587538E-06 0.568E-04 0.04 15.9 T 9 -213.5957709 -0.137932E-07 0.210E-04 0.04 43.0 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.082 sec * total energy : -210.7867978 Eh change -0.7542778E-05 Eh gradient norm : 0.0017089 Eh/α predicted -0.5619323E-05 ( -25.50%) displ. norm : 0.0295665 α lambda -0.6077455E-05 maximum displ.: 0.0128216 α in ANC's #7, #14, #26, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -213.5958393 -0.213596E+03 0.798E-03 0.04 0.0 T 2 -213.5952636 0.575694E-03 0.548E-02 0.05 1.0 T 3 -213.5958393 -0.575722E-03 0.726E-03 0.04 1.2 T 4 -213.5958439 -0.463040E-05 0.616E-03 0.04 1.5 T 5 -213.5958436 0.380438E-06 0.457E-03 0.04 2.0 T 6 -213.5958439 -0.328047E-06 0.400E-03 0.04 2.3 T 7 -213.5958456 -0.170739E-05 0.103E-03 0.04 8.7 T 8 -213.5958458 -0.170075E-06 0.414E-04 0.04 21.8 T 9 -213.5958458 -0.846126E-08 0.167E-04 0.04 53.9 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.7868036 Eh change -0.5734528E-05 Eh gradient norm : 0.0010025 Eh/α predicted -0.3043814E-05 ( -46.92%) displ. norm : 0.0489279 α lambda -0.4911928E-05 maximum displ.: 0.0216821 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -213.5959957 -0.213596E+03 0.116E-02 0.04 0.0 T 2 -213.5951049 0.890723E-03 0.722E-02 0.05 1.0 T 3 -213.5959666 -0.861681E-03 0.154E-02 0.04 1.0 T 4 -213.5960017 -0.350449E-04 0.778E-03 0.04 1.2 T 5 -213.5960010 0.651116E-06 0.795E-03 0.04 1.1 T 6 -213.5960050 -0.398540E-05 0.298E-03 0.04 3.0 T 7 -213.5960058 -0.833404E-06 0.813E-04 0.04 11.1 T 8 -213.5960058 -0.495587E-08 0.786E-04 0.04 11.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.081 sec * total energy : -210.7868086 Eh change -0.4989683E-05 Eh gradient norm : 0.0006766 Eh/α predicted -0.2460069E-05 ( -50.70%) displ. norm : 0.0898492 α lambda -0.4404065E-05 maximum displ.: 0.0465140 α in ANC's #1, #5, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 89 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0347771 Eh -21.8230 kcal/mol total RMSD : 1.1286730 a0 0.5973 Å total power (kW/mol): -1.0259257 (step) -2.7849 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 32.787 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.687 sec ( 2.095%) ANC generation ... 0 min, 0.060 sec ( 0.184%) coordinate transformation ... 0 min, 0.008 sec ( 0.025%) single point calculation ... 0 min, 31.875 sec ( 97.218%) optimization log ... 0 min, 0.051 sec ( 0.156%) hessian update ... 0 min, 0.010 sec ( 0.031%) rational function ... 0 min, 0.051 sec ( 0.155%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.44913224634958 3.97298712671561 4.64917264300580 Mo -4.48760379214423 2.56066009926477 3.30421704515643 N -3.95911435462062 1.02863322358062 4.63615445824735 C -2.82454837311584 0.33884217953050 5.19900166690155 C -1.70081765127177 1.33256448012380 5.52409132739925 N -1.44833054959248 2.22169351022129 4.41658538690438 C -1.00450084500447 3.54880471562694 4.77302878107272 C -2.19277844520047 4.40265751201604 5.23441741256114 C -0.73694883737928 1.68255587938457 3.28049269317803 C -1.37677394865094 2.32589774259230 2.04029057969862 N -2.80114666568273 2.10927579772633 2.11980134330544 H -2.00182399968995 5.45549061384358 4.98495122974788 H -2.26986821107182 4.32577760242001 6.32663613864644 H -0.55434077433094 4.00570419931400 3.89318197525605 H -0.24236417814209 3.53410333234655 5.56912624526188 H -0.96591259956194 1.90240889926391 1.11802836881299 H -1.19991439235767 3.40383400098940 2.03421294541296 H -0.88963523037454 0.60248259413595 3.23937085132843 H 0.34571397533258 1.88118933229546 3.32042300816730 H -3.10535669438738 -0.18125002512800 6.12508162049469 H -2.46438988560343 -0.42381667731452 4.48835687397762 H -2.02513290175339 1.94145628987407 6.36994641082754 H -0.80291622565462 0.76593550760636 5.82686345722508 C -9.55977067031061 0.00021243230245 7.60587106776629 C -8.65952667350322 1.14501509616217 8.00852681371875 O -9.07246635779087 2.27181211284754 8.21257341985148 N -7.35630775452664 0.76823014125567 8.10437980445834 C -6.25457147142245 1.53285133311658 8.46606834608830 C -5.00397889175599 0.90752595493064 8.45735005756580 C -3.86932851153680 1.61538709074139 8.79576484039551 C -3.98122285904087 2.95170972196611 9.13597988100377 F -2.84329303027285 3.64436457621535 9.39325562771874 C -5.20786035708533 3.60788876096754 9.14768672770632 C -5.28930128612432 5.06917523609961 9.42529358643946 O -4.72671344677934 5.60493024461594 10.35429843747245 C -6.10616020875997 5.84301744764153 8.39690931811303 C -5.95898581213030 5.19812438805403 7.05128106484183 C -7.05372725291918 4.60674949050901 6.39871091028442 C -6.82684750168157 3.84203383956327 5.28143419653061 N -5.60268978683505 3.63235187627893 4.79056963007083 C -4.54055351719559 4.27525361802543 5.33748792319157 C -4.70805873503906 5.08262695208136 6.48715565310598 C -6.34589540797541 2.87397118584091 8.82259788159303 C -3.51561455614227 -4.52305470976174 8.02874951450836 C -3.45887195033619 -4.07212637877924 6.58664166538798 O -4.43561245084975 -4.01722074563905 5.86581095423877 N -2.20027663012483 -3.71619792859883 6.19842891738988 C -1.74734295734534 -3.30243345467280 4.93895868126492 C -0.49021970625693 -2.69150835114405 4.86754350899739 C 0.00679627011326 -2.29244328572862 3.63953055065791 C -0.73960931688007 -2.48860356274790 2.49670699646399 F -0.16275487658415 -2.11069506510526 1.32315854592323 C -2.00425870469790 -3.09118601766505 2.52172774712446 C -2.85700318060407 -3.39057926629887 1.36310647890513 O -3.70860173591220 -4.27740823033355 1.41998994238557 C -2.78146828957889 -2.47836175172991 0.14330332504800 C -3.41539102966441 -1.21249620979921 0.63529822261960 C -4.81078030882672 -1.16172248249770 0.82049036876180 C -5.36713834270860 -0.07440675443993 1.44179326550212 N -4.63327333661014 0.95975582884608 1.87237640060513 C -3.29427188722205 0.96668243125881 1.64418518188790 C -2.65778023096202 -0.12699232594409 1.02581262500802 C -2.47625785684537 -3.50078930554464 3.78073963194827 C -6.88870481869653 -6.29404975408406 13.06340799917740 C -7.27698990191938 -6.64580445364904 11.64437333036070 O -7.66582270263291 -7.74718706525830 11.31384083394967 N -7.13317223227262 -5.58895110508957 10.79134657028736 C -7.39711726695966 -5.50995277233457 9.42004684471191 C -7.87531819317782 -6.59146440076284 8.67641120459063 C -8.11573298811036 -6.42540258301120 7.32167862510908 C -7.88252801537387 -5.21497024379369 6.70780084729059 F -8.16708121452490 -5.13712860192124 5.38062019937620 C -7.39078091325776 -4.10284543254530 7.41221660213998 C -7.09274417619597 -2.78956215679812 6.86546353643565 O -6.66217041142921 -1.88405010036064 7.60229294826554 C -7.31356504986833 -2.55833025021402 5.38152594290880 C -6.87374706199092 -1.20649760510439 4.91958887583847 C -7.76719374978406 -0.32630511035419 4.27654633529834 C -7.29914246767228 0.87338593489466 3.80131317226589 N -6.03423198501627 1.26423582216671 3.97046441534507 C -5.14973190411018 0.44865146298554 4.61828493360623 C -5.56549840740264 -0.81590729726366 5.08655482216310 C -7.16444472826614 -4.29993341332888 8.78802533142135 H -9.27723449441214 -0.34996173858363 6.61598061698285 H -9.45113206665136 -0.82569941867789 8.30591425317227 H -10.59305119299098 0.33580175039095 7.59408114812303 H -7.13183352024072 -0.20417805959286 7.87245587218158 H -4.94444069419138 -0.13462381125468 8.18345025281513 H -2.89605402562876 1.15022977140403 8.79703898096291 H -5.75746725008854 6.87775755779095 8.40085058198797 H -7.15018236387674 5.83433902972635 8.71714328698464 H -8.05316303726791 4.71366966192736 6.78577338713055 H -7.64703717891964 3.35283665925685 4.77229438189428 H -3.86502877353025 5.56984886299803 6.94976105275415 H -7.31524203038724 3.33986466484903 8.85600170652523 H -3.18704984408046 -3.72120628329294 8.68684344980494 H -4.53956222182454 -4.79108524800437 8.27416970854484 H -2.87234057318147 -5.38811030845980 8.17469336450360 H -1.48534567640004 -3.73260482082988 6.91480708569218 H 0.09635458115765 -2.54404251607223 5.76094988969644 H 0.98190056833851 -1.83830726422437 3.55603392138605 H -1.76237836105222 -2.31656561637501 -0.19690509193812 H -3.37220239287671 -2.93269935425012 -0.65299857898596 H -5.42712741998046 -1.98658461950779 0.50173863296729 H -6.43604670414702 -0.01573076907183 1.60655013548869 H -1.59076688760850 -0.13242822095585 0.87891312364523 H -3.44100066292912 -3.98018411327989 3.81675786795796 H -7.03582915792013 -7.16233942576426 13.69893003002607 H -5.84329691794284 -5.99485027020655 13.10197815176664 H -7.50317020676819 -5.47391105550487 13.42825708420649 H -6.80320274452794 -4.72259566273759 11.19857606468395 H -8.05726664511948 -7.53860347832966 9.15304224028711 H -8.49056574931076 -7.24466307679093 6.72829819556531 H -8.36396532668480 -2.73342411517013 5.13798343378689 H -6.71887986623713 -3.31537863326648 4.86139071953731 H -8.79601809421768 -0.60833937781591 4.11965597257141 H -7.94301816745465 1.55163346039473 3.25335705086896 H -4.85826200806278 -1.49429630222772 5.53532406108383 H -6.79230395048223 -3.45119483967517 9.34500718569859 N -5.06328313731469 3.77256103449847 2.17062268884209 N -5.46443678093525 4.64487062463525 1.28808576604121 H -6.41552879879489 4.99891081243771 1.38708785084501 H -4.77874659938104 5.33617176649555 0.98630992860609 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.2095 N1-C8=1.4511 N1-C41=1.3253 Mo2-N1=2.2095 Mo2-N3=2.0977 Mo2-N11=2.1097 Mo2-N40=2.1450 Mo2-C41=2.6602 Mo2-N60=2.1527 Mo2-C61=2.5924 Mo2-N80=2.1252 Mo2-C81=2.5741 Mo2-N120=1.7565 N3-Mo2=2.0977 N3-C4=1.4422 N3-C81=1.3245 C4-N3=1.4422 C4-C5=1.5349 C4-H20=1.0986 C4-H21=1.1029 C5-C4=1.5349 C5-N6=1.4425 C5-H22=1.0915 C5-H23=1.1041 N6-C5=1.4425 N6-C7=1.4440 N6-C9=1.4448 C7-N6=1.4440 C7-C8=1.5343 C7-H14=1.0888 C7-H15=1.1022 C8-N1=1.4511 C8-C7=1.5343 C8-H12=1.0987 C8-H13=1.0976 C9-N6=1.4448 C9-C10=1.5367 C9-H18=1.0916 C9-H19=1.1015 C10-C9=1.5367 C10-N11=1.4429 C10-H16=1.0949 C10-H17=1.0924 N11-Mo2=2.1097 N11-C10=1.4429 N11-C61=1.3323 H12-C8=1.0987 H13-C8=1.0976 H14-C7=1.0888 H15-C7=1.1022 H16-C10=1.0949 H17-C10=1.0924 H18-C9=1.0916 H19-C9=1.1015 H20-C4=1.0986 H21-C4=1.1029 H22-C5=1.0915 H23-C5=1.1041 C24-C25=1.5110 C24-H84=1.0874 C24-H85=1.0881 C24-H86=1.0865 C25-C24=1.5110 C25-O26=1.2173 C25-N27=1.3600 O26-C25=1.2173 N27-C25=1.3600 N27-C28=1.3890 N27-H87=1.0246 C28-N27=1.3890 C28-C29=1.3982 C28-C43=1.3907 C29-C28=1.3982 C29-C30=1.3795 C29-H88=1.0792 C30-C29=1.3795 C30-C31=1.3835 C30-H89=1.0787 C31-C30=1.3835 C31-F32=1.3568 C31-C33=1.3912 F32-C31=1.3568 C33-C31=1.3912 C33-C34=1.4896 C33-C43=1.3926 C34-C33=1.4896 C34-O35=1.2110 C34-C36=1.5244 O35-C34=1.2110 C36-C34=1.5244 C36-C37=1.4994 C36-H90=1.0919 C36-H91=1.0921 C37-C36=1.4994 C37-C38=1.4050 C37-C42=1.3771 C38-C37=1.4050 C38-C39=1.3728 C38-H92=1.0771 C39-C38=1.3728 C39-N40=1.3355 C39-H93=1.0822 N40-Mo2=2.1450 N40-C39=1.3355 N40-C41=1.3567 C41-N1=1.3253 C41-Mo2=2.6602 C41-N40=1.3567 C41-C42=1.4148 C42-C37=1.3771 C42-C41=1.4148 C42-H94=1.0780 C43-C28=1.3907 C43-C33=1.3926 C43-H95=1.0760 C44-C45=1.5120 C44-H96=1.0881 C44-H97=1.0865 C44-H98=1.0879 C45-C44=1.5120 C45-O46=1.2152 C45-N47=1.3644 O46-C45=1.2152 N47-C45=1.3644 N47-C48=1.4009 N47-H99=1.0122 C48-N47=1.4009 C48-C49=1.3995 C48-C63=1.3828 C49-C48=1.3995 C49-C50=1.3836 C49-H100=1.0789 C50-C49=1.3836 C50-C51=1.3790 C50-H101=1.0789 C51-C50=1.3790 C51-F52=1.3612 C51-C53=1.4011 F52-C51=1.3612 C53-C51=1.4011 C53-C54=1.4694 C53-C63=1.4056 C54-C53=1.4694 C54-O55=1.2308 C54-C56=1.5250 O55-C54=1.2308 C56-C54=1.5250 C56-C57=1.4988 C56-H102=1.0865 C56-H103=1.0906 C57-C56=1.4988 C57-C58=1.4085 C57-C62=1.3801 C58-C57=1.4085 C58-C59=1.3703 C58-H104=1.0779 C59-C58=1.3703 C59-N60=1.3392 C59-H105=1.0831 N60-Mo2=2.1527 N60-C59=1.3392 N60-C61=1.3583 C61-Mo2=2.5924 C61-N11=1.3323 C61-N60=1.3583 C61-C62=1.4084 C62-C57=1.3801 C62-C61=1.4084 C62-H106=1.0771 C63-C48=1.3828 C63-C53=1.4056 C63-H107=1.0779 C64-C65=1.5127 C64-H108=1.0860 C64-H109=1.0881 C64-H110=1.0878 C65-C64=1.5127 C65-O66=1.2139 C65-N67=1.3658 O66-C65=1.2139 N67-C65=1.3658 N67-C68=1.3987 N67-H111=1.0126 C68-N67=1.3987 C68-C69=1.3969 C68-C83=1.3848 C69-C68=1.3969 C69-C70=1.3859 C69-H112=1.0758 C70-C69=1.3859 C70-C71=1.3771 C70-H113=1.0788 C71-C70=1.3771 C71-F72=1.3596 C71-C73=1.4053 F72-C71=1.3596 C73-C71=1.4053 C73-C74=1.4534 C73-C83=1.4082 C74-C73=1.4534 C74-O75=1.2443 C74-C76=1.5180 O75-C74=1.2443 C76-C74=1.5180 C76-C77=1.4948 C76-H114=1.0924 C76-H115=1.0942 C77-C76=1.4948 C77-C78=1.4094 C77-C82=1.3755 C78-C77=1.4094 C78-C79=1.3727 C78-H116=1.0783 C79-C78=1.3727 C79-N80=1.3347 C79-H117=1.0839 N80-Mo2=2.1252 N80-C79=1.3347 N80-C81=1.3665 C81-Mo2=2.5741 C81-N3=1.3245 C81-N80=1.3665 C81-C82=1.4111 C82-C77=1.3755 C82-C81=1.4111 C82-H118=1.0779 C83-C68=1.3848 C83-C73=1.4082 C83-H119=1.0812 H84-C24=1.0874 H85-C24=1.0881 H86-C24=1.0865 H87-N27=1.0246 H88-C29=1.0792 H89-C30=1.0787 H90-C36=1.0919 H91-C36=1.0921 H92-C38=1.0771 H93-C39=1.0822 H94-C42=1.0780 H95-C43=1.0760 H96-C44=1.0881 H97-C44=1.0865 H98-C44=1.0879 H99-N47=1.0122 H100-C49=1.0789 H101-C50=1.0789 H102-C56=1.0865 H103-C56=1.0906 H104-C58=1.0779 H105-C59=1.0831 H106-C62=1.0771 H107-C63=1.0779 H108-C64=1.0860 H109-C64=1.0881 H110-C64=1.0878 H111-N67=1.0126 H112-C69=1.0758 H113-C70=1.0788 H114-C76=1.0924 H115-C76=1.0942 H116-C78=1.0783 H117-C79=1.0839 H118-C82=1.0779 H119-C83=1.0812 N120-Mo2=1.7565 N120-N121=1.3041 N121-N120=1.3041 N121-H122=1.0197 N121-H123=1.0194 H122-N121=1.0197 H123-N121=1.0194 C H Rav=1.0871 sigma=0.0080 Rmin=1.0758 Rmax=1.1041 45 C C Rav=1.4303 sigma=0.0573 Rmin=1.3703 Rmax=1.5367 45 N H Rav=1.0177 sigma=0.0047 Rmin=1.0122 Rmax=1.0246 5 N C Rav=1.3819 sigma=0.0447 Rmin=1.3245 Rmax=1.4511 21 N N Rav=1.3041 sigma=0.0000 Rmin=1.3041 Rmax=1.3041 1 O C Rav=1.2221 sigma=0.0118 Rmin=1.2110 Rmax=1.2443 6 F C Rav=1.3592 sigma=0.0018 Rmin=1.3568 Rmax=1.3612 3 Mo C Rav=2.6089 sigma=0.0371 Rmin=2.5741 Rmax=2.6602 3 Mo N Rav=2.0852 sigma=0.1384 Rmin=1.7565 Rmax=2.2095 7 selected bond angles (degree) -------------------- C8-N1-Mo2=147.32 C41-N1-Mo2= 94.29 C41-N1-C8=115.85 N3-Mo2-N1= 87.82 N11-Mo2-N1= 95.90 N11-Mo2-N3= 89.93 N40-Mo2-N1= 60.21 N40-Mo2-N3= 93.20 N40-Mo2-N11=155.71 C41-Mo2-N1= 29.79 C41-Mo2-N3= 89.45 C41-Mo2-N11=125.66 C41-Mo2-N40= 30.46 N60-Mo2-N1=155.79 N60-Mo2-N3= 84.04 N60-Mo2-N11= 61.42 N60-Mo2-N40=142.87 N60-Mo2-C41=170.52 C61-Mo2-N1=124.50 C61-Mo2-N3= 80.88 C61-Mo2-N11= 30.79 C61-Mo2-N40=171.97 C61-Mo2-C41=153.49 C61-Mo2-N60= 31.57 N80-Mo2-N1=122.76 N80-Mo2-N3= 62.53 N80-Mo2-N11=128.85 N80-Mo2-N40= 73.10 N80-Mo2-C41= 97.99 N80-Mo2-N60= 72.88 N80-Mo2-C61= 99.25 C81-Mo2-N1=109.55 C81-Mo2-N3= 30.84 C81-Mo2-N11=108.46 C81-Mo2-N40= 85.55 C81-Mo2-C41= 97.67 C81-Mo2-N60= 73.26 C81-Mo2-C61= 86.61 C81-Mo2-N80= 32.03 N120-Mo2-N1= 96.08 N120-Mo2-N3=175.04 N120-Mo2-N11= 92.71 N120-Mo2-N40= 86.11 N120-Mo2-C41= 92.41 N120-Mo2-N60= 93.54 N120-Mo2-C61= 99.31 N120-Mo2-N80=112.62 N120-Mo2-C81=144.22 C4-N3-Mo2=142.69 C81-N3-Mo2= 94.86 C81-N3-C4=120.20 C5-C4-N3=110.42 H20-C4-N3=110.75 H20-C4-C5=108.37 H21-C4-N3=109.64 H21-C4-C5=110.19 H21-C4-H20=107.41 N6-C5-C4=111.38 H22-C5-C4=107.92 H22-C5-N6=107.65 H23-C5-C4=108.74 H23-C5-N6=112.61 H23-C5-H22=108.39 C7-N6-C5=115.51 C9-N6-C5=117.38 C9-N6-C7=112.69 C8-C7-N6=110.34 H14-C7-N6=108.26 H14-C7-C8=109.25 H15-C7-N6=112.24 H15-C7-C8=109.01 H15-C7-H14=107.66 C7-C8-N1=112.61 H12-C8-N1=110.04 H12-C8-C7=109.29 H13-C8-N1=108.65 H13-C8-C7=108.34 H13-C8-H12=107.77 C10-C9-N6=105.87 H18-C9-N6=109.27 H18-C9-C10=109.00 H19-C9-N6=112.84 H19-C9-C10=111.29 H19-C9-H18=108.50 N11-C10-C9=107.68 H16-C10-C9=111.20 H16-C10-N11=111.03 H17-C10-C9=110.50 H17-C10-N11=107.96 H17-C10-H16=108.44 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 65.25 N3-Mo2-N1-C41=267.29 N11-Mo2-N1-C8=335.54 N11-Mo2-N1-C41=177.58 N40-Mo2-N1-C8=160.19 N40-Mo2-N1-C41= 2.24 C41-Mo2-N1-C8=157.96 N60-Mo2-N1-C8=354.99 N60-Mo2-N1-C41=197.04 C61-Mo2-N1-C8=347.87 C61-Mo2-N1-C41=189.92 N80-Mo2-N1-C8=120.26 N80-Mo2-N1-C41=322.30 C81-Mo2-N1-C8= 87.54 C81-Mo2-N1-C41=289.58 N120-Mo2-N1-C8=242.17 N120-Mo2-N1-C41= 84.21 C4-N3-Mo2-N1=296.61 C4-N3-Mo2-N11= 32.51 C4-N3-Mo2-N40=236.61 C4-N3-Mo2-C41=266.86 C4-N3-Mo2-N60= 93.77 C4-N3-Mo2-C61= 62.07 C4-N3-Mo2-N80=167.55 C4-N3-Mo2-C81=160.81 C4-N3-Mo2-N120=154.75 C81-N3-Mo2-N1=135.80 C81-N3-Mo2-N11=231.71 C81-N3-Mo2-N40= 75.81 C81-N3-Mo2-C41=106.05 C81-N3-Mo2-N60=292.96 C81-N3-Mo2-C61=261.27 C81-N3-Mo2-N80= 6.74 C81-N3-Mo2-N120=353.95 C5-C4-N3-Mo2= 40.58 C5-C4-N3-C81=198.31 H20-C4-N3-Mo2=160.63 H20-C4-N3-C81=318.35 H21-C4-N3-Mo2=278.99 H21-C4-N3-C81= 76.71 N6-C5-C4-N3=312.01 N6-C5-C4-H20=190.54 N6-C5-C4-H21= 73.28 H22-C5-C4-N3= 69.96 H22-C5-C4-H20=308.49 H22-C5-C4-H21=191.24 H23-C5-C4-N3=187.33 H23-C5-C4-H20= 65.87 H23-C5-C4-H21=308.61 C7-N6-C5-C4=148.33 C7-N6-C5-H22= 30.21 C7-N6-C5-H23=270.80 C9-N6-C5-C4=285.09 C9-N6-C5-H22=166.97 C9-N6-C5-H23= 47.56 C8-C7-N6-C5=281.81 C8-C7-N6-C9=143.06 H14-C7-N6-C5=162.30 H14-C7-N6-C9= 23.55 H15-C7-N6-C5= 43.61 H15-C7-N6-C9=264.86 C7-C8-N1-Mo2=359.64 C7-C8-N1-C41=155.06 H12-C8-N1-Mo2=121.84 H12-C8-N1-C41=277.26 H13-C8-N1-Mo2=239.61 H13-C8-N1-C41= 35.04 N1-C8-C7-N6=333.04 N1-C8-C7-H14= 91.94 N1-C8-C7-H15=209.34 H12-C8-C7-N6=210.42 H12-C8-C7-H14=329.32 H12-C8-C7-H15= 86.72 H13-C8-C7-N6= 93.24 H13-C8-C7-H14=212.14 H13-C8-C7-H15=329.54 C10-C9-N6-C5=142.66 C10-C9-N6-C7=280.58 H18-C9-N6-C5= 25.40 H18-C9-N6-C7=163.33 H19-C9-N6-C5=264.61 H19-C9-N6-C7= 42.54 N11-C10-C9-N6=307.38 N11-C10-C9-H18= 64.81 N11-C10-C9-H19=184.43 H16-C10-C9-N6=185.54 H16-C10-C9-H18=302.97 H16-C10-C9-H19= 62.59 H17-C10-C9-N6= 65.06 H17-C10-C9-H18=182.49 H17-C10-C9-H19=302.12 CMA Distance (Angstroems) --------------------------- R(CMA): 5.9550 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 348 : : # atomic orbitals 347 : : # shells 197 : : # electrons 377 : : 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 -213.5960059 -0.213596E+03 0.139E-04 0.04 0.0 T 2 -213.5960058 0.178672E-06 0.973E-04 0.04 9.3 T 3 -213.5960059 -0.177062E-06 0.162E-04 0.04 55.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8351183 -22.7247 ... ... ... ... 183 2.0000 -0.3974148 -10.8142 184 2.0000 -0.3832880 -10.4298 185 2.0000 -0.3739224 -10.1749 186 2.0000 -0.3707389 -10.0883 187 2.0000 -0.3648534 -9.9282 188 2.0000 -0.3585297 -9.7561 189 0.6494 -0.2951158 -8.0305 (HOMO) 190 0.2945 -0.2937000 -7.9920 (LUMO) 191 0.0482 -0.2916958 -7.9374 192 0.0079 -0.2899361 -7.8896 193 -0.2744833 -7.4691 194 -0.2679507 -7.2913 ... ... ... 347 1.1235117 30.5723 ------------------------------------------------------------- HL-Gap 0.0014158 Eh 0.0385 eV Fermi-level -0.3106764 Eh -8.4539 eV SCC (total) 0 d, 0 h, 0 min, 0.175 sec SCC setup ... 0 min, 0.004 sec ( 2.019%) Dispersion ... 0 min, 0.005 sec ( 2.800%) classical contributions ... 0 min, 0.001 sec ( 0.287%) integral evaluation ... 0 min, 0.017 sec ( 9.726%) iterations ... 0 min, 0.065 sec ( 37.265%) molecular gradient ... 0 min, 0.082 sec ( 46.661%) printout ... 0 min, 0.002 sec ( 1.211%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.786808639124 Eh :: :: total w/o Gsasa/hb -210.734840896437 Eh :: :: gradient norm 0.000672144059 Eh/a0 :: :: HOMO-LUMO gap 0.038525172277 eV :: ::.................................................:: :: SCC energy -213.596005934684 Eh :: :: -> isotropic ES 0.350836865867 Eh :: :: -> anisotropic ES 0.005568679662 Eh :: :: -> anisotropic XC 0.075044213883 Eh :: :: -> dispersion -0.196794684794 Eh :: :: -> Gsolv -0.088162579121 Eh :: :: -> Gelec -0.036194836434 Eh :: :: -> Gsasa -0.056491622559 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.793978868675 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 : 0.00067 estimated CPU time 138.98 min estimated wall time 11.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -36.32 7.74 10.34 12.83 19.54 21.83 eigval : 23.72 27.23 29.41 35.43 36.25 39.64 eigval : 42.28 43.35 47.84 50.12 55.47 58.21 eigval : 64.72 65.75 66.57 69.65 72.06 79.16 eigval : 80.09 89.92 91.73 92.47 98.10 104.44 eigval : 105.63 109.39 113.77 117.70 121.94 128.00 eigval : 130.54 136.99 139.00 139.92 140.53 149.87 eigval : 157.20 168.11 170.51 173.09 176.49 178.79 eigval : 182.45 186.15 191.37 196.26 206.08 213.13 eigval : 222.87 232.77 238.96 246.70 256.63 263.70 eigval : 267.30 283.42 287.86 296.02 300.29 304.02 eigval : 308.07 309.96 319.06 322.63 327.95 333.13 eigval : 338.86 344.39 348.17 358.41 361.82 362.37 eigval : 364.34 366.63 368.10 377.44 378.17 383.71 eigval : 388.15 394.12 404.58 411.43 426.24 431.81 eigval : 438.95 445.29 453.74 473.87 476.82 482.09 eigval : 484.47 485.01 489.34 492.41 494.45 507.12 eigval : 510.43 514.13 517.97 526.14 534.27 538.54 eigval : 539.63 547.90 548.74 555.60 562.98 564.11 eigval : 567.84 570.99 577.18 582.06 585.06 589.77 eigval : 599.31 606.29 612.03 616.25 620.49 623.40 eigval : 632.12 633.33 637.90 640.10 648.95 650.14 eigval : 660.11 673.26 678.02 680.46 693.95 702.36 eigval : 711.59 715.45 762.32 763.40 769.12 774.11 eigval : 776.19 779.48 786.14 795.14 799.62 803.14 eigval : 803.92 811.38 816.82 818.36 828.09 836.94 eigval : 842.18 843.95 859.43 866.88 875.47 877.91 eigval : 881.91 887.86 888.55 890.16 892.87 894.43 eigval : 897.24 897.80 903.22 907.90 913.95 915.77 eigval : 933.64 949.30 964.71 968.16 970.69 972.22 eigval : 972.34 979.55 986.69 992.07 994.36 997.85 eigval : 999.78 1000.51 1002.05 1004.83 1007.31 1012.58 eigval : 1014.62 1031.98 1035.97 1041.90 1043.27 1054.86 eigval : 1065.00 1075.76 1082.43 1088.68 1102.14 1114.17 eigval : 1116.07 1118.47 1124.48 1124.64 1128.08 1138.65 eigval : 1152.26 1154.89 1159.80 1162.48 1167.71 1170.19 eigval : 1175.58 1177.16 1178.74 1180.70 1186.92 1189.17 eigval : 1190.22 1196.72 1198.99 1202.94 1206.80 1210.85 eigval : 1219.03 1224.24 1227.76 1229.93 1231.33 1233.54 eigval : 1235.30 1236.04 1241.56 1244.45 1252.87 1255.45 eigval : 1265.25 1272.35 1276.89 1282.24 1282.39 1294.53 eigval : 1313.86 1318.25 1321.96 1328.41 1330.93 1332.01 eigval : 1334.51 1335.67 1337.31 1340.59 1343.01 1346.78 eigval : 1348.06 1357.11 1365.75 1367.54 1368.73 1368.87 eigval : 1370.87 1397.19 1408.50 1417.03 1430.05 1430.89 eigval : 1431.90 1436.55 1438.51 1439.17 1442.22 1443.38 eigval : 1448.75 1452.17 1452.48 1453.12 1455.47 1456.44 eigval : 1457.30 1458.42 1459.15 1460.97 1462.64 1464.21 eigval : 1464.69 1472.45 1476.07 1481.23 1482.86 1484.81 eigval : 1494.91 1501.41 1519.76 1526.23 1528.45 1530.32 eigval : 1532.87 1542.95 1551.00 1559.81 1567.70 1571.85 eigval : 1574.01 1582.53 1589.43 1660.25 1704.43 1710.52 eigval : 1714.44 2808.62 2829.20 2833.06 2839.92 2870.39 eigval : 2889.77 2897.41 2927.27 2954.27 2960.58 2970.86 eigval : 2974.38 2984.81 2986.24 2987.22 2996.99 3008.54 eigval : 3022.53 3026.47 3026.90 3026.93 3029.61 3034.96 eigval : 3036.14 3039.14 3045.14 3056.84 3059.46 3060.40 eigval : 3068.01 3075.48 3091.39 3097.60 3100.42 3105.26 eigval : 3106.24 3106.67 3107.96 3109.44 3114.73 3117.26 eigval : 3118.69 3125.00 3139.41 3140.95 3147.68 3244.39 eigval : 3274.73 3398.43 3398.87 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8351189 -22.7247 ... ... ... ... 177 2.0000 -0.4087716 -11.1232 178 2.0000 -0.4059133 -11.0455 179 2.0000 -0.4050549 -11.0221 180 2.0000 -0.4024286 -10.9506 181 2.0000 -0.4019986 -10.9389 182 2.0000 -0.3978834 -10.8270 183 2.0000 -0.3974144 -10.8142 184 2.0000 -0.3832876 -10.4298 185 2.0000 -0.3739220 -10.1749 186 2.0000 -0.3707388 -10.0883 187 2.0000 -0.3648530 -9.9282 188 2.0000 -0.3585294 -9.7561 189 0.6494 -0.2951152 -8.0305 (HOMO) 190 0.2945 -0.2936994 -7.9920 (LUMO) 191 0.0483 -0.2916972 -7.9375 192 0.0079 -0.2899358 -7.8896 193 -0.2744828 -7.4691 194 -0.2679509 -7.2913 195 -0.2636299 -7.1737 196 -0.2592499 -7.0545 197 -0.2589693 -7.0469 198 -0.2517789 -6.8513 199 -0.2411791 -6.5628 200 -0.2378675 -6.4727 ... ... ... 347 1.1235121 30.5723 ------------------------------------------------------------- HL-Gap 0.0014158 Eh 0.0385 eV Fermi-level -0.3106760 Eh -8.4539 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.221 25.828 7.548 2 42 Mo 7.459 0.626 356.205 38.818 3 7 N 2.708 -0.284 27.327 7.764 4 6 C 3.749 0.037 20.009 6.380 5 6 C 3.748 0.005 20.558 6.467 6 7 N 2.740 -0.138 23.978 7.273 7 6 C 3.756 -0.005 20.727 6.491 8 6 C 3.762 0.013 20.398 6.438 9 6 C 3.757 0.000 20.624 6.475 10 6 C 3.761 0.006 20.531 6.459 11 7 N 2.717 -0.218 25.749 7.536 12 1 H 0.923 0.054 2.265 2.354 13 1 H 0.924 0.041 2.440 2.443 14 1 H 0.925 0.063 2.162 2.300 15 1 H 0.923 0.033 2.538 2.491 16 1 H 0.924 0.058 2.226 2.333 17 1 H 0.924 0.071 2.071 2.251 18 1 H 0.924 0.045 2.385 2.415 19 1 H 0.923 0.035 2.512 2.479 20 1 H 0.923 0.023 2.682 2.561 21 1 H 0.923 0.020 2.741 2.589 22 1 H 0.924 0.053 2.279 2.361 23 1 H 0.923 0.024 2.676 2.558 24 6 C 3.759 -0.150 23.458 6.905 25 6 C 2.747 0.283 22.213 7.717 26 8 O 0.857 -0.453 22.771 6.398 27 7 N 2.699 -0.190 25.121 7.444 28 6 C 2.902 0.080 26.205 8.394 29 6 C 2.929 -0.052 29.295 8.876 30 6 C 2.915 -0.048 29.199 8.861 31 6 C 2.788 0.162 24.485 8.105 32 9 F 0.786 -0.241 11.667 4.035 33 6 C 2.967 -0.030 28.739 8.793 34 6 C 2.821 0.247 22.856 7.834 35 8 O 0.857 -0.384 21.361 6.197 36 6 C 3.811 -0.095 22.311 6.723 37 6 C 2.977 0.034 27.240 8.561 38 6 C 2.915 -0.064 29.583 8.919 39 6 C 2.878 0.051 26.858 8.496 40 7 N 2.715 -0.166 24.584 7.364 41 6 C 3.337 0.147 22.586 7.523 42 6 C 2.916 -0.075 29.865 8.961 43 6 C 2.928 -0.053 29.315 8.879 44 6 C 3.758 -0.153 23.508 6.913 45 6 C 2.746 0.283 22.208 7.716 46 8 O 0.858 -0.456 22.830 6.406 47 7 N 2.697 -0.164 24.541 7.357 48 6 C 2.899 0.069 26.463 8.435 49 6 C 2.927 -0.064 29.587 8.920 50 6 C 2.915 -0.051 29.267 8.871 51 6 C 2.784 0.150 24.731 8.146 52 9 F 0.786 -0.248 11.741 4.047 53 6 C 2.962 -0.041 29.010 8.835 54 6 C 2.845 0.218 23.418 7.931 55 8 O 0.857 -0.459 22.899 6.416 56 6 C 3.810 -0.085 22.108 6.693 57 6 C 2.996 0.034 27.220 8.558 58 6 C 2.916 -0.061 29.521 8.910 59 6 C 2.875 0.052 26.834 8.492 60 7 N 2.717 -0.173 24.746 7.388 61 6 C 3.428 0.155 20.693 6.945 62 6 C 2.913 -0.074 29.846 8.958 63 6 C 2.934 -0.041 29.026 8.836 64 6 C 3.758 -0.155 23.542 6.918 65 6 C 2.745 0.281 22.236 7.721 66 8 O 0.857 -0.444 22.584 6.371 67 7 N 2.698 -0.158 24.423 7.340 68 6 C 2.899 0.068 26.468 8.435 69 6 C 2.921 -0.052 29.293 8.876 70 6 C 2.916 -0.049 29.220 8.864 71 6 C 2.782 0.152 24.691 8.139 72 9 F 0.786 -0.250 11.768 4.052 73 6 C 2.961 -0.037 28.925 8.821 74 6 C 2.823 0.215 23.466 7.938 75 8 O 0.857 -0.492 23.606 6.514 76 6 C 3.811 -0.084 22.094 6.691 77 6 C 2.972 0.035 27.212 8.557 78 6 C 2.915 -0.073 29.827 8.956 79 6 C 2.872 0.047 26.951 8.510 80 7 N 2.716 -0.168 24.623 7.370 81 6 C 3.445 0.163 20.243 6.820 82 6 C 2.916 -0.063 29.563 8.916 83 6 C 2.940 -0.059 29.476 8.904 84 1 H 0.925 0.070 2.089 2.260 85 1 H 0.925 0.066 2.132 2.283 86 1 H 0.925 0.077 2.007 2.215 87 1 H 0.859 0.240 0.922 1.504 88 1 H 0.926 0.064 2.157 2.297 89 1 H 0.926 0.069 2.092 2.262 90 1 H 0.924 0.088 1.899 2.155 91 1 H 0.924 0.092 1.864 2.135 92 1 H 0.926 0.064 2.156 2.296 93 1 H 0.925 0.062 2.180 2.309 94 1 H 0.926 0.050 2.319 2.381 95 1 H 0.926 0.088 1.899 2.155 96 1 H 0.925 0.074 2.039 2.233 97 1 H 0.925 0.072 2.061 2.245 98 1 H 0.925 0.076 2.020 2.222 99 1 H 0.860 0.192 1.146 1.677 100 1 H 0.926 0.056 2.242 2.342 101 1 H 0.926 0.070 2.083 2.257 102 1 H 0.925 0.071 2.074 2.252 103 1 H 0.924 0.062 2.178 2.308 104 1 H 0.926 0.048 2.344 2.394 105 1 H 0.925 0.054 2.275 2.358 106 1 H 0.926 0.056 2.244 2.342 107 1 H 0.926 0.070 2.090 2.261 108 1 H 0.925 0.079 1.994 2.208 109 1 H 0.925 0.075 2.031 2.229 110 1 H 0.925 0.074 2.044 2.236 111 1 H 0.860 0.188 1.172 1.696 112 1 H 0.926 0.080 1.984 2.202 113 1 H 0.926 0.064 2.154 2.295 114 1 H 0.924 0.066 2.130 2.283 115 1 H 0.924 0.088 1.896 2.154 116 1 H 0.926 0.050 2.317 2.380 117 1 H 0.925 0.065 2.136 2.286 118 1 H 0.926 0.038 2.477 2.461 119 1 H 0.925 0.057 2.232 2.336 120 7 N 1.837 -0.241 27.145 7.721 121 7 N 2.726 -0.098 23.165 7.148 122 1 H 0.860 0.183 1.197 1.714 123 1 H 0.860 0.188 1.167 1.692 Mol. C6AA /au·bohr⁶ : 198526.581711 Mol. C8AA /au·bohr⁸ : 5201853.337616 Mol. α(0) /au : 699.439480 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 3.395 -- 41 C 1.352 8 C 0.997 2 Mo 0.661 40 N 0.103 2 42 Mo 6.960 -- 120 N 1.908 11 N 0.725 80 N 0.667 1 N 0.661 40 N 0.647 60 N 0.633 3 N 0.563 121 N 0.258 3 7 N 3.320 -- 81 C 1.356 4 C 1.006 2 Mo 0.563 80 N 0.101 4 6 C 3.987 -- 3 N 1.006 5 C 0.989 20 H 0.962 21 H 0.952 5 6 C 3.985 -- 6 N 1.007 4 C 0.989 22 H 0.967 23 H 0.963 6 7 N 3.229 -- 5 C 1.007 7 C 1.005 9 C 1.003 7 6 C 3.982 -- 6 N 1.005 8 C 0.984 15 H 0.966 14 H 0.966 8 6 C 3.978 -- 1 N 0.997 7 C 0.984 13 H 0.961 12 H 0.958 9 6 C 3.982 -- 6 N 1.003 10 C 0.976 18 H 0.965 19 H 0.964 10 6 C 3.977 -- 11 N 0.999 9 C 0.976 16 H 0.957 17 H 0.953 11 7 N 3.406 -- 61 C 1.313 10 C 0.999 2 Mo 0.725 12 1 H 0.994 -- 8 C 0.958 13 1 H 0.997 -- 8 C 0.961 14 1 H 0.996 -- 7 C 0.966 15 1 H 0.998 -- 7 C 0.966 16 1 H 0.995 -- 10 C 0.957 17 1 H 0.993 -- 10 C 0.953 18 1 H 0.998 -- 9 C 0.965 19 1 H 0.997 -- 9 C 0.964 20 1 H 0.998 -- 4 C 0.962 21 1 H 0.995 -- 4 C 0.952 22 1 H 0.997 -- 5 C 0.967 23 1 H 0.998 -- 5 C 0.963 24 6 C 3.991 -- 25 C 0.988 86 H 0.983 85 H 0.968 84 H 0.961 25 6 C 3.943 -- 26 O 1.679 27 N 1.214 24 C 0.988 26 8 O 1.991 -- 25 C 1.679 27 N 0.158 27 7 N 3.498 -- 25 C 1.214 28 C 1.105 87 H 0.860 26 O 0.158 28 6 C 3.968 -- 43 C 1.379 29 C 1.339 27 N 1.105 29 6 C 3.975 -- 30 C 1.461 28 C 1.339 88 H 0.962 30 6 C 3.985 -- 29 C 1.461 31 C 1.388 89 H 0.964 31 6 C 3.871 -- 30 C 1.388 33 C 1.350 32 F 0.945 32 9 F 1.067 -- 31 C 0.945 33 6 C 3.979 -- 43 C 1.385 31 C 1.350 34 C 1.005 34 6 C 3.889 -- 35 O 1.820 33 C 1.005 36 C 0.965 35 8 O 2.039 -- 34 C 1.820 36 6 C 3.992 -- 37 C 1.011 34 C 0.965 90 H 0.951 91 H 0.937 37 6 C 3.970 -- 42 C 1.495 38 C 1.309 36 C 1.011 38 6 C 3.978 -- 39 C 1.488 37 C 1.309 92 H 0.964 39 6 C 3.959 -- 38 C 1.488 40 N 1.327 93 H 0.942 40 7 N 3.502 -- 39 C 1.327 41 C 1.184 2 Mo 0.647 1 N 0.103 41 6 C 3.964 -- 1 N 1.352 42 C 1.231 40 N 1.184 42 6 C 3.975 -- 37 C 1.495 41 C 1.231 94 H 0.961 43 6 C 3.974 -- 33 C 1.385 28 C 1.379 95 H 0.954 44 6 C 3.990 -- 45 C 0.987 97 H 0.980 96 H 0.966 98 H 0.966 45 6 C 3.937 -- 46 O 1.686 47 N 1.205 44 C 0.987 46 8 O 1.997 -- 45 C 1.686 47 N 0.163 47 7 N 3.489 -- 45 C 1.205 48 C 1.070 99 H 0.931 46 O 0.163 48 6 C 3.955 -- 63 C 1.415 49 C 1.332 47 N 1.070 49 6 C 3.899 -- 50 C 1.428 48 C 1.332 100 H 0.966 50 6 C 3.979 -- 49 C 1.428 51 C 1.420 101 H 0.965 51 6 C 3.827 -- 50 C 1.420 53 C 1.311 52 F 0.935 52 9 F 1.057 -- 51 C 0.935 53 6 C 3.933 -- 63 C 1.336 51 C 1.311 54 C 1.066 54 6 C 3.799 -- 55 O 1.680 53 C 1.066 56 C 0.953 55 8 O 1.881 -- 54 C 1.680 56 6 C 3.991 -- 57 C 0.997 103 H 0.967 102 H 0.960 54 C 0.953 57 6 C 3.938 -- 62 C 1.467 58 C 1.295 56 C 0.997 58 6 C 3.977 -- 59 C 1.507 57 C 1.295 104 H 0.967 59 6 C 3.952 -- 58 C 1.507 60 N 1.311 105 H 0.944 60 7 N 3.459 -- 59 C 1.311 61 C 1.187 2 Mo 0.633 61 6 C 3.956 -- 11 N 1.313 62 C 1.254 60 N 1.187 62 6 C 3.963 -- 57 C 1.467 61 C 1.254 106 H 0.959 63 6 C 3.937 -- 48 C 1.415 53 C 1.336 107 H 0.960 64 6 C 3.990 -- 65 C 0.987 108 H 0.982 110 H 0.966 109 H 0.965 65 6 C 3.939 -- 66 O 1.696 67 N 1.198 64 C 0.987 66 8 O 2.006 -- 65 C 1.696 67 N 0.162 67 7 N 3.495 -- 65 C 1.198 68 C 1.078 111 H 0.932 66 O 0.162 68 6 C 3.962 -- 83 C 1.408 69 C 1.338 67 N 1.078 69 6 C 3.889 -- 70 C 1.417 68 C 1.338 112 H 0.960 70 6 C 3.981 -- 71 C 1.435 69 C 1.417 113 H 0.965 71 6 C 3.814 -- 70 C 1.435 73 C 1.287 72 F 0.936 72 9 F 1.056 -- 71 C 0.936 73 6 C 3.933 -- 83 C 1.322 71 C 1.287 74 C 1.114 74 6 C 3.772 -- 75 O 1.587 73 C 1.114 76 C 0.978 75 8 O 1.856 -- 74 C 1.587 76 6 C 3.991 -- 77 C 1.023 74 C 0.978 114 H 0.951 115 H 0.927 77 6 C 3.960 -- 82 C 1.497 78 C 1.295 76 C 1.023 78 6 C 3.973 -- 79 C 1.496 77 C 1.295 116 H 0.965 79 6 C 3.957 -- 78 C 1.496 80 N 1.318 117 H 0.944 80 7 N 3.495 -- 79 C 1.318 81 C 1.166 2 Mo 0.667 3 N 0.101 81 6 C 3.954 -- 3 N 1.356 82 C 1.235 80 N 1.166 82 6 C 3.975 -- 77 C 1.497 81 C 1.235 118 H 0.961 83 6 C 3.913 -- 68 C 1.408 73 C 1.322 119 H 0.960 84 1 H 0.995 -- 24 C 0.961 85 1 H 0.995 -- 24 C 0.968 86 1 H 0.994 -- 24 C 0.983 87 1 H 0.941 -- 27 N 0.860 88 1 H 0.995 -- 29 C 0.962 89 1 H 0.994 -- 30 C 0.964 90 1 H 0.991 -- 36 C 0.951 91 1 H 0.989 -- 36 C 0.937 92 1 H 0.994 -- 38 C 0.964 93 1 H 0.994 -- 39 C 0.942 94 1 H 0.997 -- 42 C 0.961 95 1 H 0.992 -- 43 C 0.954 96 1 H 0.994 -- 44 C 0.966 97 1 H 0.994 -- 44 C 0.980 98 1 H 0.994 -- 44 C 0.966 99 1 H 0.962 -- 47 N 0.931 100 1 H 0.996 -- 49 C 0.966 101 1 H 0.994 -- 50 C 0.965 102 1 H 0.990 -- 56 C 0.960 103 1 H 0.993 -- 56 C 0.967 104 1 H 0.996 -- 58 C 0.967 105 1 H 0.995 -- 59 C 0.944 106 1 H 0.996 -- 62 C 0.959 107 1 H 0.995 -- 63 C 0.960 108 1 H 0.994 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.965 110 1 H 0.994 -- 64 C 0.966 111 1 H 0.964 -- 67 N 0.932 112 1 H 0.993 -- 69 C 0.960 113 1 H 0.995 -- 70 C 0.965 114 1 H 0.988 -- 76 C 0.951 115 1 H 0.987 -- 76 C 0.927 116 1 H 0.995 -- 78 C 0.965 117 1 H 0.993 -- 79 C 0.944 118 1 H 0.998 -- 82 C 0.961 119 1 H 0.997 -- 83 C 0.960 120 7 N 3.337 -- 2 Mo 1.908 121 N 1.230 121 7 N 3.350 -- 120 N 1.230 122 H 0.917 123 H 0.915 2 Mo 0.258 122 1 H 0.960 -- 121 N 0.917 123 1 H 0.961 -- 121 N 0.915 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.967 5.432 -1.887 full: 2.390 4.330 -1.193 12.930 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 14.773 -99.632 -2.950 76.293 -11.104 -11.822 q+dip: 12.386 -88.551 -12.777 77.651 -21.637 0.392 full: 10.799 -91.566 -14.575 75.213 -23.367 3.776 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1079.9764345 center of mass at/Å : -4.7983964 -0.0552972 5.5066173 moments of inertia/u·Å² : 0.1392732E+05 0.1906650E+05 0.2573456E+05 rotational constants/cm⁻¹ : 0.1210400E-02 0.8841491E-03 0.6550580E-03 * 117 selected distances # Z # Z value/Å 2 42 Mo 3 7 N 2.0977287 3 7 N 4 6 C 1.4421682 4 6 C 5 6 C 1.5349067 5 6 C 6 7 N 1.4425221 6 7 N 7 6 C 1.4440434 1 7 N 8 6 C 1.4510525 7 6 C 8 6 C 1.5342582 6 7 N 9 6 C 1.4447977 9 6 C 10 6 C 1.5366739 2 42 Mo 11 7 N 2.1096746 10 6 C 11 7 N 1.4429432 8 6 C 12 1 H 1.0987059 8 6 C 13 1 H 1.0976317 7 6 C 14 1 H 1.0888213 7 6 C 15 1 H 1.1021977 10 6 C 16 1 H 1.0948597 10 6 C 17 1 H 1.0923658 9 6 C 18 1 H 1.0915872 9 6 C 19 1 H 1.1014575 4 6 C 20 1 H 1.0986235 4 6 C 21 1 H 1.1028957 5 6 C 22 1 H 1.0915130 5 6 C 23 1 H 1.1040682 25 6 C 26 8 O 1.2173028 25 6 C 27 7 N 1.3599760 27 7 N 28 6 C 1.3889879 28 6 C 29 6 C 1.3982453 29 6 C 30 6 C 1.3795013 30 6 C 31 6 C 1.3834830 31 6 C 33 6 C 1.3911678 34 6 C 35 8 O 1.2110280 37 6 C 38 6 C 1.4050022 38 6 C 39 6 C 1.3727972 2 42 Mo 40 7 N 2.1450373 39 6 C 40 7 N 1.3354688 1 7 N 41 6 C 1.3252712 40 7 N 41 6 C 1.3566783 37 6 C 42 6 C 1.3770970 41 6 C 42 6 C 1.4147954 28 6 C 43 6 C 1.3907035 33 6 C 43 6 C 1.3926385 45 6 C 46 8 O 1.2151682 45 6 C 47 7 N 1.3643521 47 7 N 48 6 C 1.4009338 48 6 C 49 6 C 1.3995317 49 6 C 50 6 C 1.3835801 50 6 C 51 6 C 1.3790019 51 6 C 53 6 C 1.4010960 54 6 C 55 8 O 1.2308216 57 6 C 58 6 C 1.4085403 58 6 C 59 6 C 1.3703311 2 42 Mo 60 7 N 2.1527384 (max) 59 6 C 60 7 N 1.3391984 11 7 N 61 6 C 1.3322549 60 7 N 61 6 C 1.3583241 57 6 C 62 6 C 1.3801430 61 6 C 62 6 C 1.4084144 48 6 C 63 6 C 1.3827992 53 6 C 63 6 C 1.4055851 65 6 C 66 8 O 1.2138726 65 6 C 67 7 N 1.3657516 67 7 N 68 6 C 1.3987033 68 6 C 69 6 C 1.3969030 69 6 C 70 6 C 1.3858847 70 6 C 71 6 C 1.3770902 71 6 C 73 6 C 1.4052896 74 6 C 75 8 O 1.2442925 77 6 C 78 6 C 1.4094289 78 6 C 79 6 C 1.3726535 2 42 Mo 80 7 N 2.1252438 79 6 C 80 7 N 1.3346815 3 7 N 81 6 C 1.3244881 80 7 N 81 6 C 1.3664516 77 6 C 82 6 C 1.3754829 81 6 C 82 6 C 1.4111158 68 6 C 83 6 C 1.3848231 73 6 C 83 6 C 1.4081626 24 6 C 84 1 H 1.0873509 24 6 C 85 1 H 1.0881146 24 6 C 86 1 H 1.0864751 27 7 N 87 1 H 1.0245757 29 6 C 88 1 H 1.0791859 30 6 C 89 1 H 1.0787198 36 6 C 90 1 H 1.0919202 36 6 C 91 1 H 1.0920657 38 6 C 92 1 H 1.0770893 39 6 C 93 1 H 1.0822424 42 6 C 94 1 H 1.0780022 43 6 C 95 1 H 1.0760138 44 6 C 96 1 H 1.0881193 44 6 C 97 1 H 1.0865268 44 6 C 98 1 H 1.0878522 47 7 N 99 1 H 1.0122220 (min) 49 6 C 100 1 H 1.0788840 50 6 C 101 1 H 1.0789068 56 6 C 102 1 H 1.0864917 56 6 C 103 1 H 1.0906358 58 6 C 104 1 H 1.0779073 59 6 C 105 1 H 1.0831219 62 6 C 106 1 H 1.0770918 63 6 C 107 1 H 1.0778894 64 6 C 108 1 H 1.0860299 64 6 C 109 1 H 1.0880652 64 6 C 110 1 H 1.0878007 67 7 N 111 1 H 1.0125649 69 6 C 112 1 H 1.0758044 70 6 C 113 1 H 1.0787900 76 6 C 114 1 H 1.0923881 76 6 C 115 1 H 1.0942183 78 6 C 116 1 H 1.0782568 79 6 C 117 1 H 1.0839058 82 6 C 118 1 H 1.0778632 83 6 C 119 1 H 1.0812377 2 42 Mo 120 7 N 1.7564587 120 7 N 121 7 N 1.3041166 121 7 N 122 1 H 1.0196676 121 7 N 123 1 H 1.0193808 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0871043 1.1040682 1.0758044 6 C 6 C 33 1.4047614 1.5366739 1.3703311 1 H 7 N 5 1.0176822 1.0245757 1.0122220 6 C 7 N 21 1.3818595 1.4510525 1.3244881 7 N 7 N 1 1.3041166 1.3041166 1.3041166 6 C 8 O 6 1.2220809 1.2442925 1.2110280 7 N 42 Mo 6 2.0644802 2.1527384 1.7564587 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -36.32 7.74 10.34 12.83 19.54 21.83 eigval : 23.72 27.23 29.41 35.43 36.25 39.64 eigval : 42.28 43.35 47.84 50.12 55.47 58.21 eigval : 64.72 65.75 66.57 69.65 72.06 79.16 eigval : 80.09 89.92 91.73 92.47 98.10 104.44 eigval : 105.63 109.39 113.77 117.70 121.94 128.00 eigval : 130.54 136.99 139.00 139.92 140.53 149.87 eigval : 157.20 168.11 170.51 173.09 176.49 178.79 eigval : 182.45 186.15 191.37 196.26 206.08 213.13 eigval : 222.87 232.77 238.96 246.70 256.63 263.70 eigval : 267.30 283.42 287.86 296.02 300.29 304.02 eigval : 308.07 309.96 319.06 322.63 327.95 333.13 eigval : 338.86 344.39 348.17 358.41 361.82 362.37 eigval : 364.34 366.63 368.10 377.44 378.17 383.71 eigval : 388.15 394.12 404.58 411.43 426.24 431.81 eigval : 438.95 445.29 453.74 473.87 476.82 482.09 eigval : 484.47 485.01 489.34 492.41 494.45 507.12 eigval : 510.43 514.13 517.97 526.14 534.27 538.54 eigval : 539.63 547.90 548.74 555.60 562.98 564.11 eigval : 567.84 570.99 577.18 582.06 585.06 589.77 eigval : 599.31 606.29 612.03 616.25 620.49 623.40 eigval : 632.12 633.33 637.90 640.10 648.95 650.14 eigval : 660.11 673.26 678.02 680.46 693.95 702.36 eigval : 711.59 715.45 762.32 763.40 769.12 774.11 eigval : 776.19 779.48 786.14 795.14 799.62 803.14 eigval : 803.92 811.38 816.82 818.36 828.09 836.94 eigval : 842.18 843.95 859.43 866.88 875.47 877.91 eigval : 881.91 887.86 888.55 890.16 892.87 894.43 eigval : 897.24 897.80 903.22 907.90 913.95 915.77 eigval : 933.64 949.30 964.71 968.16 970.69 972.22 eigval : 972.34 979.55 986.69 992.07 994.36 997.85 eigval : 999.78 1000.51 1002.05 1004.83 1007.31 1012.58 eigval : 1014.62 1031.98 1035.97 1041.90 1043.27 1054.86 eigval : 1065.00 1075.76 1082.43 1088.68 1102.14 1114.17 eigval : 1116.07 1118.47 1124.48 1124.64 1128.08 1138.65 eigval : 1152.26 1154.89 1159.80 1162.48 1167.71 1170.19 eigval : 1175.58 1177.16 1178.74 1180.70 1186.92 1189.17 eigval : 1190.22 1196.72 1198.99 1202.94 1206.80 1210.85 eigval : 1219.03 1224.24 1227.76 1229.93 1231.33 1233.54 eigval : 1235.30 1236.04 1241.56 1244.45 1252.87 1255.45 eigval : 1265.25 1272.35 1276.89 1282.24 1282.39 1294.53 eigval : 1313.86 1318.25 1321.96 1328.41 1330.93 1332.01 eigval : 1334.51 1335.67 1337.31 1340.59 1343.01 1346.78 eigval : 1348.06 1357.11 1365.75 1367.54 1368.73 1368.87 eigval : 1370.87 1397.19 1408.50 1417.03 1430.05 1430.89 eigval : 1431.90 1436.55 1438.51 1439.17 1442.22 1443.38 eigval : 1448.75 1452.17 1452.48 1453.12 1455.47 1456.44 eigval : 1457.30 1458.42 1459.15 1460.97 1462.64 1464.21 eigval : 1464.69 1472.45 1476.07 1481.23 1482.86 1484.81 eigval : 1494.91 1501.41 1519.76 1526.23 1528.45 1530.32 eigval : 1532.87 1542.95 1551.00 1559.81 1567.70 1571.85 eigval : 1574.01 1582.53 1589.43 1660.25 1704.43 1710.52 eigval : 1714.44 2808.62 2829.20 2833.06 2839.92 2870.39 eigval : 2889.77 2897.41 2927.27 2954.27 2960.58 2970.86 eigval : 2974.38 2984.81 2986.24 2987.22 2996.99 3008.54 eigval : 3022.53 3026.47 3026.90 3026.93 3029.61 3034.96 eigval : 3036.14 3039.14 3045.14 3056.84 3059.46 3060.40 eigval : 3068.01 3075.48 3091.39 3097.60 3100.42 3105.26 eigval : 3106.24 3106.67 3107.96 3109.44 3114.73 3117.26 eigval : 3118.69 3125.00 3139.41 3140.95 3147.68 3244.39 eigval : 3274.73 3398.43 3398.87 reduced masses (amu) 1: 22.28 2: 15.62 3: 15.51 4: 17.72 5: 16.22 6: 19.52 7: 12.98 8: 14.06 9: 12.83 10: 13.04 11: 12.59 12: 12.53 13: 13.20 14: 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11.35 114: 8.75 115: 11.07 116: 9.60 117: 10.06 118: 11.81 119: 10.88 120: 9.97 121: 12.02 122: 11.43 123: 11.51 124: 11.22 125: 10.79 126: 5.43 127: 20.40 128: 16.30 129: 11.63 130: 16.40 131: 4.67 132: 11.59 133: 11.90 134: 11.62 135: 11.93 136: 11.74 137: 11.71 138: 11.27 139: 12.14 140: 12.08 141: 12.04 142: 11.87 143: 11.56 144: 11.69 145: 10.85 146: 10.80 147: 9.68 148: 12.58 149: 12.74 150: 9.06 151: 12.82 152: 7.27 153: 5.57 154: 8.11 155: 4.26 156: 4.17 157: 4.58 158: 4.23 159: 8.03 160: 8.61 161: 4.82 162: 3.99 163: 3.79 164: 3.46 165: 3.32 166: 5.72 167: 3.35 168: 3.56 169: 6.51 170: 3.46 171: 3.65 172: 3.43 173: 5.48 174: 4.51 175: 6.49 176: 5.32 177: 11.01 178: 3.49 179: 9.19 180: 10.31 181: 11.16 182: 7.32 183: 8.18 184: 11.09 185: 11.52 186: 11.18 187: 8.86 188: 11.49 189: 8.96 190: 10.99 191: 11.27 192: 6.81 193: 5.66 194: 5.55 195: 6.30 196: 7.37 197: 6.62 198: 8.16 199: 8.33 200: 7.41 201: 7.93 202: 8.40 203: 8.36 204: 7.10 205: 8.11 206: 6.75 207: 6.01 208: 4.09 209: 9.26 210: 7.81 211: 8.27 212: 4.74 213: 8.48 214: 7.40 215: 5.24 216: 2.31 217: 4.73 218: 4.55 219: 4.35 220: 5.63 221: 6.32 222: 5.97 223: 5.56 224: 6.38 225: 6.92 226: 7.22 227: 5.41 228: 4.67 229: 5.64 230: 6.16 231: 7.44 232: 6.60 233: 7.30 234: 3.26 235: 3.20 236: 5.11 237: 4.71 238: 4.02 239: 4.32 240: 4.18 241: 4.61 242: 6.49 243: 5.15 244: 4.48 245: 5.90 246: 9.09 247: 6.82 248: 7.38 249: 8.38 250: 7.35 251: 7.05 252: 4.77 253: 10.01 254: 9.19 255: 8.08 256: 6.67 257: 11.46 258: 11.21 259: 10.94 260: 10.11 261: 5.45 262: 11.07 263: 11.63 264: 11.06 265: 4.20 266: 4.82 267: 5.61 268: 3.24 269: 3.64 270: 3.46 271: 8.84 272: 11.00 273: 8.75 274: 2.40 275: 5.73 276: 7.84 277: 6.39 278: 9.11 279: 7.70 280: 8.59 281: 8.34 282: 3.19 283: 2.61 284: 2.89 285: 4.83 286: 6.61 287: 5.05 288: 3.37 289: 3.30 290: 4.83 291: 5.96 292: 4.68 293: 2.30 294: 3.21 295: 9.50 296: 10.73 297: 2.72 298: 4.27 299: 4.93 300: 7.90 301: 10.34 302: 11.66 303: 11.99 304: 11.56 305: 11.91 306: 11.64 307: 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36:265.99 37:117.99 38: 6.70 39: 53.00 40: 29.37 41:231.57 42: 6.14 43: 13.09 44:136.10 45: 46.92 46: 56.42 47: 94.55 48: 36.43 49:146.30 50: 18.86 51:113.17 52: 15.47 53: 55.99 54: 41.28 55: 28.58 56: 6.69 57:164.51 58: 23.84 59: 34.25 60:178.06 61:132.23 62: 83.59 63: 9.76 64:164.95 65: 66.44 66: 85.27 67: 16.54 68:321.89 69: 13.14 70: 32.24 71: 99.93 72:696.55 73: 48.14 74:222.15 75: 50.77 76:337.67 77:163.09 78: 31.99 79: 99.01 80:144.26 81:202.43 82:199.95 83:111.01 84:256.89 85: 26.70 86:172.41 87: 20.90 88: 3.19 89: 68.62 90: 5.44 91: 38.54 92:123.63 93: 32.72 94:107.52 95: 52.90 96: 19.72 97:128.33 98: 27.43 99:322.47 100:365.66 101: 69.42 102: 82.83 103: 90.84 104: 20.74 105:114.18 106:138.54 107:162.60 108:898.06 109: 75.95 110:179.10 111: 60.04 112: 6.54 113:194.68 114: 33.09 115: 32.54 116:126.03 117:226.10 118: 20.54 119: 7.09 120:148.76 121: 66.87 122: 3.01 123: 13.10 124: 84.06 125:101.86 126: 32.28 127:687.21 128: 74.89 129: 21.33 130: 79.12 131:304.12 132: 82.53 133:143.30 134: 43.24 135:307.96 136: 77.11 137: 66.83 138: 2.60 139:301.45 140:190.56 141:211.72 142: 30.94 143: 22.98 144:586.42 145: 8.84 146: 15.92 147:560.44 148:257.54 149:293.10 150:349.74 151:182.10 152:231.44 153:705.25 154:375.75 155: 19.33 156:336.07 157:974.27 158:127.70 159:414.36 160: 68.50 161:878.74 162: 94.72 163:445.20 164:961.52 165: 1.93 166:****** 167:****** 168: 20.85 169:118.70 170: 19.23 171:445.96 172:191.75 173: 54.81 174: 59.94 175:100.83 176:218.38 177:317.33 178:141.35 179:331.64 180:331.59 181: 76.73 182:567.93 183: 40.29 184: 22.53 185: 67.42 186:243.33 187:****** 188: 55.72 189:182.40 190:293.51 191:247.40 192:687.04 193:516.28 194:486.41 195:165.68 196: 39.60 197: 16.47 198: 69.22 199:584.92 200: 52.41 201:678.88 202:118.45 203: 9.50 204: 92.66 205: 16.22 206:186.43 207:165.70 208:630.42 209:423.64 210:854.02 211:149.39 212: 68.33 213:239.01 214:****** 215:334.58 216: 71.32 217: 88.55 218:658.31 219:199.88 220:544.79 221:318.86 222: 67.10 223:505.75 224: 96.02 225:590.29 226:506.91 227:128.34 228:372.44 229: 96.23 230: 32.43 231:728.22 232:621.36 233:602.47 234:231.25 235: 18.24 236:356.81 237:312.72 238: 56.94 239:741.00 240:211.48 241:138.77 242:319.73 243: 59.40 244:350.44 245:101.99 246:629.07 247: 92.21 248:****** 249: 8.13 250:369.61 251:337.15 252:445.87 253: 66.29 254:207.76 255:134.29 256:135.46 257:164.28 258:231.05 259:405.08 260:440.85 261:****** 262:125.15 263: 28.66 264:****** 265: 2.05 266: 79.07 267:****** 268:378.47 269:125.94 270:114.53 271: 8.70 272:346.42 273:****** 274:791.21 275:****** 276:493.52 277:325.45 278:283.19 279:743.95 280:564.35 281:678.42 282:379.55 283:472.85 284:451.14 285:141.29 286:715.15 287:575.93 288:****** 289:907.19 290:225.99 291:547.04 292:118.02 293:171.77 294:135.99 295:173.96 296:113.82 297:260.34 298:303.82 299:****** 300:****** 301:****** 302:****** 303: 37.64 304:868.30 305:136.54 306:294.75 307:308.09 308:****** 309:357.02 310:283.64 311:690.70 312:****** 313:557.67 314:****** 315:436.36 316:****** 317:840.33 318:298.19 319:****** 320: 99.16 321: 33.07 322:162.22 323:****** 324: 32.94 325:361.65 326:129.90 327:603.14 328: 86.13 329:449.80 330:161.42 331:150.97 332:****** 333: 79.06 334:****** 335:324.52 336:367.77 337:152.02 338: 13.26 339:121.14 340:110.97 341: 8.59 342: 25.56 343:777.29 344: 86.61 345: 96.24 346:238.51 347:194.27 348:590.58 349: 9.20 350:261.34 351:707.07 352:551.59 353:144.66 354:994.29 355: 78.53 356:105.89 357:143.37 358:481.02 359:476.39 360:****** 361:740.59 362:266.50 363: 54.50 364:917.75 365:852.59 366:564.03 367:459.49 368:148.60 369: 72.93 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: 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149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 362 : : # imaginary freq. 1 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.74 -2.53993 ( 0.06%) -1.60903 ( 99.94%) -1.60957 2 10.34 -2.36844 ( 0.18%) -1.52328 ( 99.82%) -1.52483 3 12.83 -2.24074 ( 0.43%) -1.45942 ( 99.57%) -1.46280 4 19.54 -1.99182 ( 2.28%) -1.33490 ( 97.72%) -1.34987 5 21.83 -1.92628 ( 3.50%) -1.30211 ( 96.50%) -1.32398 6 23.72 -1.87708 ( 4.82%) -1.27748 ( 95.18%) -1.30638 7 27.23 -1.79534 ( 8.09%) -1.23656 ( 91.91%) -1.28175 8 29.41 -1.74971 ( 10.70%) -1.21371 ( 89.30%) -1.27104 9 35.43 -1.63971 ( 20.13%) -1.15860 ( 79.87%) -1.25546 10 36.25 -1.62609 ( 21.65%) -1.15178 ( 78.35%) -1.25449 11 39.64 -1.57331 ( 28.32%) -1.12531 ( 71.68%) -1.25219 12 42.28 -1.53520 ( 33.84%) -1.10620 ( 66.16%) -1.25137 13 43.35 -1.52055 ( 36.10%) -1.09885 ( 63.90%) -1.25107 14 47.84 -1.46235 ( 45.60%) -1.06963 ( 54.40%) -1.24869 15 50.12 -1.43490 ( 50.24%) -1.05584 ( 49.76%) -1.24627 16 55.47 -1.37507 ( 60.24%) -1.02577 ( 39.76%) -1.23620 17 58.21 -1.34674 ( 64.75%) -1.01151 ( 35.25%) -1.22857 18 64.72 -1.28441 ( 73.73%) -0.98012 ( 26.27%) -1.20447 19 65.75 -1.27514 ( 74.93%) -0.97545 ( 25.07%) -1.20002 20 66.57 -1.26778 ( 75.86%) -0.97173 ( 24.14%) -1.19632 21 69.65 -1.24130 ( 79.01%) -0.95837 ( 20.99%) -1.18192 22 72.06 -1.22129 ( 81.18%) -0.94827 ( 18.82%) -1.16992 23 79.16 -1.16626 ( 86.27%) -0.92045 ( 13.73%) -1.13250 24 80.09 -1.15940 ( 86.81%) -0.91698 ( 13.19%) -1.12743 25 89.92 -1.09177 ( 91.27%) -0.88269 ( 8.73%) -1.07353 26 91.73 -1.08016 ( 91.89%) -0.87679 ( 8.11%) -1.06366 27 92.47 -1.07543 ( 92.13%) -0.87439 ( 7.87%) -1.05960 28 98.10 -1.04106 ( 93.68%) -0.85689 ( 6.32%) -1.02941 29 104.44 -1.00465 ( 95.01%) -0.83833 ( 4.99%) -0.99635 30 105.63 -0.99810 ( 95.22%) -0.83498 ( 4.78%) -0.99030 31 109.39 -0.97784 ( 95.82%) -0.82462 ( 4.18%) -0.97144 32 113.77 -0.95514 ( 96.40%) -0.81299 ( 3.60%) -0.95003 33 117.70 -0.93553 ( 96.85%) -0.80293 ( 3.15%) -0.93135 34 121.94 -0.91512 ( 97.25%) -0.79244 ( 2.75%) -0.91175 35 128.00 -0.88728 ( 97.72%) -0.77809 ( 2.28%) -0.88479 36 130.54 -0.87597 ( 97.89%) -0.77225 ( 2.11%) -0.87378 37 136.99 -0.84839 ( 98.26%) -0.75798 ( 1.74%) -0.84682 38 139.00 -0.84008 ( 98.35%) -0.75366 ( 1.65%) -0.83866 39 139.92 -0.83631 ( 98.40%) -0.75171 ( 1.60%) -0.83496 40 140.53 -0.83381 ( 98.42%) -0.75041 ( 1.58%) -0.83250 41 149.87 -0.79722 ( 98.78%) -0.73135 ( 1.22%) -0.79641 42 157.20 -0.77019 ( 98.99%) -0.71721 ( 1.01%) -0.76966 43 168.11 -0.73240 ( 99.22%) -0.69732 ( 0.78%) -0.73213 44 170.51 -0.72445 ( 99.27%) -0.69312 ( 0.73%) -0.72422 45 173.09 -0.71607 ( 99.31%) -0.68868 ( 0.69%) -0.71588 46 176.49 -0.70520 ( 99.36%) -0.68292 ( 0.64%) -0.70506 47 178.79 -0.69797 ( 99.39%) -0.67908 ( 0.61%) -0.69786 48 182.45 -0.68671 ( 99.44%) -0.67308 ( 0.56%) -0.68663 49 186.15 -0.67556 ( 99.48%) -0.66713 ( 0.52%) -0.67551 50 191.37 -0.66026 ( 99.54%) -0.65894 ( 0.46%) -0.66026 51 196.26 -0.64634 ( 99.58%) -0.65146 ( 0.42%) -0.64636 52 206.08 -0.61958 ( 99.65%) -0.63699 ( 0.35%) -0.61964 53 213.13 -0.60128 ( 99.70%) -0.62704 ( 0.30%) -0.60136 54 222.87 -0.57712 ( 99.75%) -0.61380 ( 0.25%) -0.57721 55 232.77 -0.55382 ( 99.79%) -0.60093 ( 0.21%) -0.55392 56 238.96 -0.53982 ( 99.81%) -0.59314 ( 0.19%) -0.53992 57 246.70 -0.52296 ( 99.83%) -0.58370 ( 0.17%) -0.52306 58 256.63 -0.50226 ( 99.86%) -0.57201 ( 0.14%) -0.50236 59 263.70 -0.48812 ( 99.87%) -0.56396 ( 0.13%) -0.48822 60 267.30 -0.48110 ( 99.88%) -0.55995 ( 0.12%) -0.48119 61 283.42 -0.45109 ( 99.90%) -0.54260 ( 0.10%) -0.45118 62 287.86 -0.44320 ( 99.91%) -0.53799 ( 0.09%) -0.44328 63 296.02 -0.42913 ( 99.92%) -0.52971 ( 0.08%) -0.42921 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.456E+34 41885.783 245.672 267.140 ROT 0.200E+09 888.752 2.981 40.962 INT 0.911E+42 42774.535 248.653 308.102 TR 0.343E+29 1481.254 4.968 46.790 TOT 44255.7892 253.6215 354.8915 1484.8661 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.705261E-01 0.994219E+00 0.168620E+00 0.825599E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -209.961209899008 Eh :: ::.................................................:: :: total energy -210.786808644503 Eh :: :: zero point energy 0.923693069333 Eh :: :: G(RRHO) w/o ZPVE -0.098094323838 Eh :: :: G(RRHO) contrib. 0.825598745495 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 -210.786808644503 Eh | | TOTAL ENTHALPY -209.792589485869 Eh | | TOTAL FREE ENERGY -209.961209899008 Eh | | GRADIENT NORM 0.000674057843 Eh/α | | HOMO-LUMO GAP 0.038524537694 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -18- hessian_numhess: Hessian element 285 221 is not symmetric: 9.915897E-05 1.086468E-02 -17- hessian_numhess: Hessian element 234 163 is not symmetric: 4.779080E-04 -9.872239E-03 -16- hessian_numhess: Hessian element 234 160 is not symmetric: -4.784591E-04 1.156506E-02 -15- hessian_numhess: Hessian element 234 105 is not symmetric: -1.751633E-05 -1.301293E-02 -14- hessian_numhess: Hessian element 234 102 is not symmetric: -2.795445E-05 1.265349E-02 -13- hessian_numhess: Hessian element 234 101 is not symmetric: 1.582277E-04 1.062188E-02 -12- hessian_numhess: Hessian element 221 285 is not symmetric: 1.086468E-02 9.915897E-05 -11- hessian_numhess: Hessian element 221 214 is not symmetric: 1.223356E-02 -5.737667E-04 -10- hessian_numhess: Hessian element 214 221 is not symmetric: -5.737667E-04 1.223356E-02 -9- hessian_numhess: Hessian element 163 234 is not symmetric: -9.872239E-03 4.779080E-04 -8- hessian_numhess: Hessian element 163 155 is not symmetric: -8.854028E-03 1.560659E-03 -7- hessian_numhess: Hessian element 160 234 is not symmetric: 1.156506E-02 -4.784591E-04 -6- hessian_numhess: Hessian element 160 155 is not symmetric: 1.192639E-02 -2.077853E-04 -5- hessian_numhess: Hessian element 155 163 is not symmetric: 1.560659E-03 -8.854028E-03 -4- hessian_numhess: Hessian element 155 160 is not symmetric: -2.077853E-04 1.192639E-02 -3- hessian_numhess: Hessian element 105 234 is not symmetric: -1.301293E-02 -1.751633E-05 -2- hessian_numhess: Hessian element 102 234 is not symmetric: 1.265349E-02 -2.795445E-05 -1- hessian_numhess: Hessian element 101 234 is not symmetric: 1.062188E-02 1.582277E-04 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:42.227 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 32.348 sec * cpu-time: 0 d, 0 h, 17 min, 53.242 sec * ratio c/w: 11.622 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.942 sec * cpu-time: 0 d, 0 h, 0 min, 7.222 sec * ratio c/w: 7.663 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 32.977 sec * cpu-time: 0 d, 0 h, 6 min, 35.534 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 57.990 sec * cpu-time: 0 d, 0 h, 11 min, 7.277 sec * ratio c/w: 11.507 speedup