----------------------------------------------------------- | ===================== | | 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 12:29:00.395 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 247 : : # shells 141 : : # electrons 269 : : 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 -151.6782093 -0.151678E+03 0.658E+00 1.16 0.0 T 2 -150.8738834 0.804326E+00 0.722E+00 0.04 1.0 T 3 -153.1050043 -0.223112E+01 0.304E+00 0.34 1.0 T 4 -153.1941054 -0.891010E-01 0.369E+00 1.17 1.0 T 5 -153.1436088 0.504966E-01 0.172E+00 1.04 1.0 T 6 -153.2795269 -0.135918E+00 0.665E-01 0.22 1.0 T 7 -153.2883816 -0.885469E-02 0.295E-01 0.24 1.0 T 8 -153.2865762 0.180547E-02 0.310E-01 0.30 1.0 T 9 -153.2855091 0.106703E-02 0.534E-01 0.22 1.0 T 10 -153.2894143 -0.390515E-02 0.102E-01 0.26 1.0 T 11 -153.2895320 -0.117734E-03 0.353E-02 0.24 1.0 T 12 -153.2895520 -0.200140E-04 0.126E-02 0.25 1.0 T 13 -153.2895510 0.108114E-05 0.107E-02 0.25 1.0 T 14 -153.2895520 -0.105977E-05 0.884E-03 0.25 1.2 T 15 -153.2895536 -0.155291E-05 0.126E-03 0.25 8.4 T 16 -153.2895535 0.232788E-07 0.143E-03 0.25 7.4 T 17 -153.2895536 -0.439917E-07 0.738E-04 0.25 14.4 T 18 -153.2895536 -0.209354E-08 0.595E-04 0.25 17.8 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8586727 -23.3657 ... ... ... ... 129 2.0000 -0.4205159 -11.4428 130 2.0000 -0.4199308 -11.4269 131 2.0000 -0.4183619 -11.3842 132 2.0000 -0.4109394 -11.1822 133 2.0000 -0.4000643 -10.8863 134 2.0000 -0.3865478 -10.5185 135 0.9916 -0.3411306 -9.2826 (HOMO) 136 0.0084 -0.3320719 -9.0361 (LUMO) 137 0.0000 -0.3260434 -8.8721 138 0.0000 -0.3257600 -8.8644 139 -0.3124027 -8.5009 140 -0.3084596 -8.3936 ... ... ... 247 1.5492685 42.1577 ------------------------------------------------------------- HL-Gap 0.0090586 Eh 0.2465 eV Fermi-level -0.3502210 Eh -9.5300 eV SCC (total) 0 d, 0 h, 0 min, 0.252 sec SCC setup ... 0 min, 0.003 sec ( 1.154%) Dispersion ... 0 min, 0.002 sec ( 0.943%) classical contributions ... 0 min, 0.000 sec ( 0.083%) integral evaluation ... 0 min, 0.011 sec ( 4.289%) iterations ... 0 min, 0.196 sec ( 77.734%) molecular gradient ... 0 min, 0.038 sec ( 15.248%) printout ... 0 min, 0.001 sec ( 0.528%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.545975520358 Eh :: :: total w/o Gsasa/hb -151.505943949619 Eh :: :: gradient norm 0.077427545498 Eh/a0 :: :: HOMO-LUMO gap 0.246498308153 eV :: ::.................................................:: :: SCC energy -153.289553586333 Eh :: :: -> isotropic ES 0.313786868435 Eh :: :: -> anisotropic ES -0.007827689566 Eh :: :: -> anisotropic XC 0.048652956444 Eh :: :: -> dispersion -0.121208001674 Eh :: :: -> Gsolv -0.098674386624 Eh :: :: -> Gelec -0.058642815884 Eh :: :: -> Gsasa -0.044555450611 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.740393680787 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999979 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012379501096335E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010065 0.010122 0.010224 0.010331 0.010407 0.010581 0.010668 0.010849 0.010992 0.011269 0.011450 Highest eigenvalues 2.088188 2.091417 2.097482 2.115711 2.118550 2.118767 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -153.2895536 -0.153290E+03 0.123E-04 0.25 0.0 T 2 -153.2895536 0.226453E-08 0.449E-04 0.25 23.6 T 3 -153.2895536 -0.230062E-08 0.118E-04 0.25 90.1 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.038 sec * total energy : -151.5459755 Eh change -0.5296073E-08 Eh gradient norm : 0.0774280 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3509451 α lambda -0.1364869E-01 maximum displ.: 0.1269958 α in ANC's #65, #29, #18, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -153.3607926 -0.153361E+03 0.497E-01 0.24 0.0 T 2 -153.3268328 0.339599E-01 0.182E+00 0.65 1.0 T 3 -153.3594915 -0.326588E-01 0.552E-01 0.37 1.0 T 4 -153.3655441 -0.605260E-02 0.162E-01 0.26 1.0 T 5 -153.3650927 0.451462E-03 0.204E-01 0.26 1.0 T 6 -153.3658046 -0.711938E-03 0.102E-01 0.28 1.0 T 7 -153.3659841 -0.179476E-03 0.205E-02 0.27 1.0 T 8 -153.3659984 -0.143490E-04 0.437E-03 0.27 2.4 T 9 -153.3659973 0.115597E-05 0.961E-03 0.27 1.1 T 10 -153.3659984 -0.118167E-05 0.248E-03 0.27 4.3 T 11 -153.3659986 -0.115629E-06 0.145E-03 0.27 7.3 T 12 -153.3659986 -0.290345E-07 0.724E-04 0.27 14.6 T 13 -153.3659986 -0.347256E-08 0.321E-04 0.27 33.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.038 sec * total energy : -151.5555132 Eh change -0.9537653E-02 Eh gradient norm : 0.0282426 Eh/α predicted -0.7672714E-02 ( -19.55%) displ. norm : 0.4353839 α lambda -0.5489559E-02 maximum displ.: 0.1402150 α in ANC's #18, #29, #65, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -153.3995531 -0.153400E+03 0.572E-01 0.27 0.0 T 2 -153.3568358 0.427173E-01 0.210E+00 0.69 1.0 T 3 -153.3981024 -0.412666E-01 0.616E-01 0.39 1.0 T 4 -153.4060187 -0.791633E-02 0.679E-02 0.29 1.0 T 5 -153.4055439 0.474839E-03 0.161E-01 0.28 1.0 T 6 -153.4060553 -0.511447E-03 0.291E-02 0.29 1.0 T 7 -153.4060665 -0.111817E-04 0.122E-02 0.29 1.0 T 8 -153.4060697 -0.313356E-05 0.276E-03 0.29 3.8 T 9 -153.4060691 0.564257E-06 0.668E-03 0.29 1.6 T 10 -153.4060697 -0.582991E-06 0.158E-03 0.29 6.7 T 11 -153.4060697 0.684051E-08 0.183E-03 0.29 5.8 T 12 -153.4060697 -0.600699E-07 0.371E-04 0.29 28.6 T 13 -153.4060697 -0.512443E-09 0.198E-04 0.29 53.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.038 sec * total energy : -151.5592339 Eh change -0.3720699E-02 Eh gradient norm : 0.0126936 Eh/α predicted -0.3268331E-02 ( -12.16%) displ. norm : 0.4621140 α lambda -0.2515078E-02 maximum displ.: 0.1688381 α in ANC's #15, #18, #29, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -153.4119337 -0.153412E+03 0.457E-01 0.30 0.0 T 2 -153.3775885 0.343452E-01 0.183E+00 0.59 1.0 T 3 -153.4112738 -0.336852E-01 0.472E-01 0.37 1.0 T 4 -153.4159300 -0.465625E-02 0.890E-02 0.31 1.0 T 5 -153.4156334 0.296657E-03 0.146E-01 0.30 1.0 T 6 -153.4160668 -0.433415E-03 0.126E-02 0.31 1.0 T 7 -153.4160670 -0.223238E-06 0.892E-03 0.31 1.2 T 8 -153.4160687 -0.168974E-05 0.366E-03 0.31 2.9 T 9 -153.4160688 -0.977823E-07 0.297E-03 0.31 3.6 T 10 -153.4160689 -0.111166E-06 0.746E-04 0.31 14.2 T 11 -153.4160689 0.235371E-07 0.148E-03 0.31 7.2 T 12 -153.4160689 -0.395972E-07 0.190E-04 0.31 55.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -151.5612256 Eh change -0.1991700E-02 Eh gradient norm : 0.0145458 Eh/α predicted -0.1526096E-02 ( -23.38%) displ. norm : 0.6106689 α lambda -0.2445193E-02 maximum displ.: 0.2551951 α in ANC's #15, #18, #29, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -153.4106201 -0.153411E+03 0.470E-01 0.31 0.0 T 2 -153.3746207 0.359994E-01 0.188E+00 0.56 1.0 T 3 -153.4109618 -0.363411E-01 0.410E-01 0.36 1.0 T 4 -153.4142147 -0.325290E-02 0.144E-01 0.32 1.0 T 5 -153.4143795 -0.164791E-03 0.108E-01 0.32 1.0 T 6 -153.4146033 -0.223870E-03 0.185E-02 0.32 1.0 T 7 -153.4146083 -0.497258E-05 0.767E-03 0.32 1.4 T 8 -153.4146084 -0.479218E-07 0.512E-03 0.32 2.1 T 9 -153.4146088 -0.398124E-06 0.163E-03 0.32 6.5 T 10 -153.4146088 -0.368550E-08 0.995E-04 0.32 10.7 T 11 -153.4146088 0.562477E-08 0.131E-03 0.32 8.1 T 12 -153.4146088 -0.319957E-07 0.318E-04 0.32 33.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.038 sec * total energy : -151.5631026 Eh change -0.1877027E-02 Eh gradient norm : 0.0139579 Eh/α predicted -0.1678524E-02 ( -10.58%) displ. norm : 0.5747740 α lambda -0.1693267E-02 maximum displ.: 0.2517078 α in ANC's #15, #9, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -153.4094767 -0.153409E+03 0.316E-01 0.33 0.0 T 2 -153.3887342 0.207425E-01 0.137E+00 0.46 1.0 T 3 -153.4100741 -0.213399E-01 0.230E-01 0.36 1.0 T 4 -153.4109343 -0.860171E-03 0.131E-01 0.34 1.0 T 5 -153.4111963 -0.262039E-03 0.648E-02 0.34 1.0 T 6 -153.4112363 -0.399595E-04 0.386E-02 0.34 1.0 T 7 -153.4112670 -0.307066E-04 0.530E-03 0.34 2.0 T 8 -153.4112671 -0.172515E-06 0.194E-03 0.34 5.5 T 9 -153.4112672 -0.797513E-08 0.144E-03 0.34 7.3 T 10 -153.4112672 -0.121746E-07 0.127E-03 0.34 8.3 T 11 -153.4112672 -0.250280E-07 0.199E-04 0.34 53.3 T 12 -153.4112672 -0.223224E-09 0.124E-04 0.34 85.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.038 sec * total energy : -151.5643404 Eh change -0.1237840E-02 Eh gradient norm : 0.0099442 Eh/α predicted -0.1126335E-02 ( -9.01%) displ. norm : 0.4983960 α lambda -0.1099030E-02 maximum displ.: 0.1903354 α in ANC's #15, #9, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -153.4098866 -0.153410E+03 0.181E-01 0.34 0.0 T 2 -153.4044617 0.542487E-02 0.698E-01 0.39 1.0 T 3 -153.4102488 -0.578706E-02 0.749E-02 0.35 1.0 T 4 -153.4102643 -0.154855E-04 0.507E-02 0.35 1.0 T 5 -153.4102811 -0.168560E-04 0.360E-02 0.35 1.0 T 6 -153.4102820 -0.825491E-06 0.181E-02 0.35 1.0 T 7 -153.4102890 -0.702887E-05 0.345E-03 0.35 3.1 T 8 -153.4102892 -0.247852E-06 0.146E-03 0.35 7.3 T 9 -153.4102892 -0.771936E-08 0.650E-04 0.35 16.3 T 10 -153.4102892 -0.389230E-08 0.309E-04 0.35 34.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5650992 Eh change -0.7587783E-03 Eh gradient norm : 0.0082321 Eh/α predicted -0.6860152E-03 ( -9.59%) displ. norm : 0.4734923 α lambda -0.9077575E-03 maximum displ.: 0.1867259 α in ANC's #9, #15, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -153.4127856 -0.153413E+03 0.870E-02 0.37 0.0 T 2 -153.4119491 0.836531E-03 0.239E-01 0.38 1.0 T 3 -153.4128381 -0.889011E-03 0.529E-02 0.37 1.0 T 4 -153.4128176 0.204700E-04 0.592E-02 0.37 1.0 T 5 -153.4128749 -0.573149E-04 0.246E-02 0.37 1.0 T 6 -153.4128749 -0.197518E-07 0.148E-02 0.37 1.0 T 7 -153.4128797 -0.474788E-05 0.218E-03 0.37 4.9 T 8 -153.4128798 -0.974427E-07 0.195E-03 0.37 5.4 T 9 -153.4128798 -0.289561E-07 0.705E-04 0.37 15.0 T 10 -153.4128798 0.120289E-08 0.669E-04 0.37 15.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5656576 Eh change -0.5583936E-03 Eh gradient norm : 0.0129483 Eh/α predicted -0.5556446E-03 ( -0.49%) displ. norm : 0.3925092 α lambda -0.6615887E-03 maximum displ.: 0.1585753 α in ANC's #9, #3, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -153.4146044 -0.153415E+03 0.870E-02 0.37 0.0 T 2 -153.4144918 0.112607E-03 0.140E-01 0.37 1.0 T 3 -153.4145689 -0.770645E-04 0.902E-02 0.37 1.0 T 4 -153.4146350 -0.661177E-04 0.360E-02 0.37 1.0 T 5 -153.4146383 -0.334635E-05 0.192E-02 0.37 1.0 T 6 -153.4146411 -0.271694E-05 0.686E-03 0.37 1.5 T 7 -153.4146414 -0.348193E-06 0.140E-03 0.37 7.6 T 8 -153.4146414 -0.249182E-07 0.144E-03 0.37 7.4 T 9 -153.4146414 -0.100066E-07 0.688E-04 0.37 15.4 T 10 -153.4146414 0.156149E-09 0.628E-04 0.37 16.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5661320 Eh change -0.4744118E-03 Eh gradient norm : 0.0095952 Eh/α predicted -0.3817616E-03 ( -19.53%) displ. norm : 0.4950359 α lambda -0.8220966E-03 maximum displ.: 0.2024638 α in ANC's #9, #3, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -153.4190885 -0.153419E+03 0.109E-01 0.35 0.0 T 2 -153.4184807 0.607798E-03 0.262E-01 0.35 1.0 T 3 -153.4190960 -0.615233E-03 0.992E-02 0.36 1.0 T 4 -153.4191637 -0.677117E-04 0.360E-02 0.36 1.0 T 5 -153.4191631 0.609501E-06 0.217E-02 0.36 1.0 T 6 -153.4191666 -0.357922E-05 0.673E-03 0.36 1.6 T 7 -153.4191669 -0.275361E-06 0.172E-03 0.36 6.2 T 8 -153.4191669 -0.782259E-08 0.208E-03 0.36 5.1 T 9 -153.4191670 -0.567261E-07 0.627E-04 0.36 16.9 T 10 -153.4191670 0.376596E-08 0.698E-04 0.36 15.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -151.5665816 Eh change -0.4495878E-03 Eh gradient norm : 0.0129065 Eh/α predicted -0.5117812E-03 ( 13.83%) displ. norm : 0.4148112 α lambda -0.7098104E-03 maximum displ.: 0.1520746 α in ANC's #3, #9, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -153.4185703 -0.153419E+03 0.723E-02 0.37 0.0 T 2 -153.4185620 0.825419E-05 0.721E-02 0.36 1.0 T 3 -153.4185713 -0.925621E-05 0.475E-02 0.36 1.0 T 4 -153.4185245 0.467465E-04 0.807E-02 0.36 1.0 T 5 -153.4185831 -0.585862E-04 0.126E-02 0.36 1.0 T 6 -153.4185847 -0.156710E-05 0.433E-03 0.36 2.4 T 7 -153.4185848 -0.799049E-07 0.126E-03 0.36 8.4 T 8 -153.4185848 -0.134281E-07 0.109E-03 0.36 9.7 T 9 -153.4185848 -0.774972E-08 0.634E-04 0.36 16.7 T 10 -153.4185848 -0.331971E-08 0.327E-04 0.36 32.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5670755 Eh change -0.4939134E-03 Eh gradient norm : 0.0080925 Eh/α predicted -0.4159738E-03 ( -15.78%) displ. norm : 0.4737896 α lambda -0.5354956E-03 maximum displ.: 0.1876957 α in ANC's #3, #5, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -153.4161009 -0.153416E+03 0.971E-02 0.37 0.0 T 2 -153.4153083 0.792607E-03 0.285E-01 0.38 1.0 T 3 -153.4161606 -0.852358E-03 0.519E-02 0.37 1.0 T 4 -153.4161602 0.388276E-06 0.379E-02 0.37 1.0 T 5 -153.4161668 -0.660863E-05 0.133E-02 0.37 1.0 T 6 -153.4161680 -0.114194E-05 0.672E-03 0.37 1.6 T 7 -153.4161686 -0.624073E-06 0.120E-03 0.37 8.9 T 8 -153.4161686 -0.119764E-07 0.895E-04 0.37 11.8 T 9 -153.4161686 -0.242869E-08 0.569E-04 0.37 18.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5675002 Eh change -0.4246880E-03 Eh gradient norm : 0.0082236 Eh/α predicted -0.3278540E-03 ( -22.80%) displ. norm : 0.5114942 α lambda -0.5642005E-03 maximum displ.: 0.2153426 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -153.4155981 -0.153416E+03 0.126E-01 0.37 0.0 T 2 -153.4135047 0.209337E-02 0.449E-01 0.40 1.0 T 3 -153.4157518 -0.224708E-02 0.523E-02 0.38 1.0 T 4 -153.4157497 0.211675E-05 0.431E-02 0.37 1.0 T 5 -153.4157666 -0.169066E-04 0.121E-02 0.37 1.0 T 6 -153.4157659 0.657566E-06 0.979E-03 0.37 1.1 T 7 -153.4157678 -0.185848E-05 0.165E-03 0.37 6.4 T 8 -153.4157678 -0.388818E-07 0.101E-03 0.37 10.5 T 9 -153.4157678 -0.359037E-08 0.626E-04 0.37 16.9 T 10 -153.4157678 -0.167950E-08 0.367E-04 0.37 28.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5679175 Eh change -0.4172762E-03 Eh gradient norm : 0.0078171 Eh/α predicted -0.3559059E-03 ( -14.71%) displ. norm : 0.5503427 α lambda -0.4823966E-03 maximum displ.: 0.2383049 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -153.4129717 -0.153413E+03 0.137E-01 0.38 0.0 T 2 -153.4104173 0.255437E-02 0.494E-01 0.41 1.0 T 3 -153.4131599 -0.274262E-02 0.588E-02 0.38 1.0 T 4 -153.4131693 -0.936707E-05 0.456E-02 0.38 1.0 T 5 -153.4131820 -0.127582E-04 0.293E-02 0.38 1.0 T 6 -153.4131859 -0.387187E-05 0.971E-03 0.38 1.1 T 7 -153.4131879 -0.202266E-05 0.219E-03 0.38 4.8 T 8 -153.4131880 -0.302215E-07 0.116E-03 0.38 9.1 T 9 -153.4131880 -0.110845E-07 0.561E-04 0.38 18.9 T 10 -153.4131880 -0.283990E-08 0.451E-04 0.38 23.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -151.5681615 Eh change -0.2440043E-03 Eh gradient norm : 0.0124359 Eh/α predicted -0.3142535E-03 ( 28.79%) displ. norm : 0.4212601 α lambda -0.5419786E-03 maximum displ.: 0.1898091 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -153.4161056 -0.153416E+03 0.996E-02 0.39 0.0 T 2 -153.4157199 0.385663E-03 0.217E-01 0.40 1.0 T 3 -153.4161159 -0.395977E-03 0.894E-02 0.39 1.0 T 4 -153.4161632 -0.473460E-04 0.320E-02 0.39 1.0 T 5 -153.4161622 0.102530E-05 0.203E-02 0.39 1.0 T 6 -153.4161640 -0.178656E-05 0.983E-03 0.39 1.1 T 7 -153.4161652 -0.126000E-05 0.260E-03 0.39 4.1 T 8 -153.4161653 -0.433588E-07 0.951E-04 0.39 11.1 T 9 -153.4161653 -0.623837E-08 0.477E-04 0.39 22.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5684574 Eh change -0.2959007E-03 Eh gradient norm : 0.0069838 Eh/α predicted -0.3190793E-03 ( 7.83%) displ. norm : 0.3034981 α lambda -0.2334368E-03 maximum displ.: 0.1377357 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -153.4168576 -0.153417E+03 0.646E-02 0.39 0.0 T 2 -153.4163471 0.510490E-03 0.209E-01 0.41 1.0 T 3 -153.4169005 -0.553341E-03 0.341E-02 0.40 1.0 T 4 -153.4169038 -0.331660E-05 0.230E-02 0.40 1.0 T 5 -153.4169080 -0.417622E-05 0.135E-02 0.40 1.0 T 6 -153.4169088 -0.844116E-06 0.505E-03 0.40 2.1 T 7 -153.4169093 -0.466666E-06 0.147E-03 0.40 7.2 T 8 -153.4169093 -0.120133E-07 0.779E-04 0.40 13.6 T 9 -153.4169093 -0.172335E-08 0.410E-04 0.40 25.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5686423 Eh change -0.1849119E-03 Eh gradient norm : 0.0061904 Eh/α predicted -0.1274718E-03 ( -31.06%) displ. norm : 0.4159828 α lambda -0.3269358E-03 maximum displ.: 0.2016010 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -153.4200954 -0.153420E+03 0.722E-02 0.40 0.0 T 2 -153.4196710 0.424360E-03 0.174E-01 0.41 1.0 T 3 -153.4201452 -0.474162E-03 0.465E-02 0.40 1.0 T 4 -153.4201359 0.931271E-05 0.354E-02 0.40 1.0 T 5 -153.4201513 -0.154154E-04 0.217E-02 0.40 1.0 T 6 -153.4201519 -0.622925E-06 0.829E-03 0.40 1.3 T 7 -153.4201537 -0.176138E-05 0.150E-03 0.40 7.1 T 8 -153.4201537 -0.121862E-07 0.111E-03 0.40 9.5 T 9 -153.4201537 0.473392E-09 0.613E-04 0.40 17.3 T 10 -153.4201537 -0.543096E-08 0.445E-04 0.40 23.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -151.5688552 Eh change -0.2128552E-03 Eh gradient norm : 0.0059896 Eh/α predicted -0.1917604E-03 ( -9.91%) displ. norm : 0.5362618 α lambda -0.2831973E-03 maximum displ.: 0.2607211 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -153.4151961 -0.153415E+03 0.101E-01 0.41 0.0 T 2 -153.4149466 0.249431E-03 0.168E-01 0.42 1.0 T 3 -153.4151996 -0.252973E-03 0.961E-02 0.41 1.0 T 4 -153.4152522 -0.526249E-04 0.424E-02 0.41 1.0 T 5 -153.4152540 -0.173248E-05 0.221E-02 0.41 1.0 T 6 -153.4152572 -0.326850E-05 0.106E-02 0.41 1.0 T 7 -153.4152584 -0.116454E-05 0.231E-03 0.41 4.6 T 8 -153.4152584 -0.208041E-07 0.157E-03 0.41 6.7 T 9 -153.4152584 -0.829968E-08 0.946E-04 0.41 11.2 T 10 -153.4152584 -0.116125E-07 0.446E-04 0.41 23.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -151.5689485 Eh change -0.9337476E-04 Eh gradient norm : 0.0121230 Eh/α predicted -0.1823256E-03 ( 95.26%) displ. norm : 0.1766051 α lambda -0.2172599E-03 maximum displ.: 0.0948033 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -153.4178728 -0.153418E+03 0.321E-02 0.41 0.0 T 2 -153.4178275 0.453273E-04 0.651E-02 0.42 1.0 T 3 -153.4178806 -0.531125E-04 0.219E-02 0.41 1.0 T 4 -153.4178783 0.226337E-05 0.174E-02 0.41 1.0 T 5 -153.4178815 -0.317903E-05 0.454E-03 0.41 2.3 T 6 -153.4178815 -0.260317E-07 0.322E-03 0.41 3.3 T 7 -153.4178817 -0.167186E-06 0.122E-03 0.41 8.7 T 8 -153.4178817 -0.109420E-07 0.755E-04 0.41 14.0 T 9 -153.4178817 -0.655916E-08 0.473E-04 0.41 22.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5690940 Eh change -0.1454630E-03 Eh gradient norm : 0.0039816 Eh/α predicted -0.1120192E-03 ( -22.99%) displ. norm : 0.2957372 α lambda -0.1440089E-03 maximum displ.: 0.1694014 α in ANC's #5, #3, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -153.4188151 -0.153419E+03 0.484E-02 0.41 0.0 T 2 -153.4186982 0.116974E-03 0.965E-02 0.42 1.0 T 3 -153.4188291 -0.130973E-03 0.326E-02 0.41 1.0 T 4 -153.4188192 0.992132E-05 0.277E-02 0.41 1.0 T 5 -153.4188307 -0.114463E-04 0.744E-03 0.41 1.4 T 6 -153.4188310 -0.357219E-06 0.311E-03 0.41 3.4 T 7 -153.4188311 -0.880941E-07 0.965E-04 0.41 11.0 T 8 -153.4188311 0.200031E-07 0.126E-03 0.41 8.4 T 9 -153.4188311 -0.299882E-07 0.489E-04 0.41 21.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.038 sec * total energy : -151.5691956 Eh change -0.1016011E-03 Eh gradient norm : 0.0034991 Eh/α predicted -0.7830581E-04 ( -22.93%) displ. norm : 0.3554724 α lambda -0.1271776E-03 maximum displ.: 0.2078018 α in ANC's #5, #3, #4, ... * RMSD in coord.: 0.7362819 α energy gain -0.2322008E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9978976481258624E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010066 0.010195 0.010311 0.010374 0.010493 0.010726 0.010852 0.011175 0.011375 0.011635 0.011842 Highest eigenvalues 2.138611 2.159154 2.162734 2.187149 2.189184 2.191673 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -153.4183586 -0.153418E+03 0.566E-02 0.42 0.0 T 2 -153.4183225 0.361414E-04 0.692E-02 0.42 1.0 T 3 -153.4183448 -0.223479E-04 0.578E-02 0.42 1.0 T 4 -153.4183673 -0.224495E-04 0.301E-02 0.42 1.0 T 5 -153.4183694 -0.209791E-05 0.825E-03 0.42 1.3 T 6 -153.4183699 -0.477707E-06 0.542E-03 0.42 2.0 T 7 -153.4183701 -0.211535E-06 0.107E-03 0.42 9.9 T 8 -153.4183701 0.472085E-09 0.982E-04 0.42 10.8 T 9 -153.4183701 -0.653833E-08 0.662E-04 0.42 16.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5692902 Eh change -0.9463252E-04 Eh gradient norm : 0.0050635 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0524034 α lambda -0.3404905E-04 maximum displ.: 0.0274328 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -153.4190541 -0.153419E+03 0.128E-02 0.42 0.0 T 2 -153.4190545 -0.364160E-06 0.791E-03 0.42 1.3 T 3 -153.4190542 0.285350E-06 0.889E-03 0.42 1.2 T 4 -153.4190546 -0.335968E-06 0.161E-03 0.42 6.6 T 5 -153.4190546 -0.475757E-07 0.137E-03 0.42 7.7 T 6 -153.4190546 -0.532589E-08 0.350E-04 0.42 30.3 T 7 -153.4190546 -0.886473E-09 0.312E-04 0.42 34.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -151.5693367 Eh change -0.4648647E-04 Eh gradient norm : 0.0015985 Eh/α predicted -0.3079666E-04 ( -33.75%) displ. norm : 0.1934729 α lambda -0.8032181E-04 maximum displ.: 0.1020862 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -153.4202181 -0.153420E+03 0.437E-02 0.43 0.0 T 2 -153.4202165 0.159955E-05 0.368E-02 0.43 1.0 T 3 -153.4202093 0.726044E-05 0.438E-02 0.43 1.0 T 4 -153.4202114 -0.218934E-05 0.313E-02 0.43 1.0 T 5 -153.4202205 -0.905381E-05 0.324E-03 0.43 3.3 T 6 -153.4202206 -0.585728E-07 0.174E-03 0.43 6.1 T 7 -153.4202206 -0.481176E-07 0.149E-03 0.43 7.1 T 8 -153.4202207 -0.515171E-07 0.754E-04 0.43 14.1 T 9 -153.4202207 -0.115138E-07 0.287E-04 0.43 36.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.038 sec * total energy : -151.5694119 Eh change -0.7515504E-04 Eh gradient norm : 0.0055398 Eh/α predicted -0.4083175E-04 ( -45.67%) displ. norm : 0.1349991 α lambda -0.6204790E-04 maximum displ.: 0.0718471 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -153.4200736 -0.153420E+03 0.298E-02 0.43 0.0 T 2 -153.4200733 0.204213E-06 0.205E-02 0.43 1.0 T 3 -153.4200706 0.270874E-05 0.277E-02 0.43 1.0 T 4 -153.4200717 -0.106065E-05 0.151E-02 0.43 1.0 T 5 -153.4200739 -0.216243E-05 0.168E-03 0.43 6.3 T 6 -153.4200739 -0.203607E-07 0.567E-04 0.43 18.7 T 7 -153.4200739 -0.358833E-08 0.358E-04 0.43 29.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -151.5694681 Eh change -0.5624406E-04 Eh gradient norm : 0.0052154 Eh/α predicted -0.3159335E-04 ( -43.83%) displ. norm : 0.3264010 α lambda -0.1480941E-03 maximum displ.: 0.1722644 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -153.4189844 -0.153419E+03 0.713E-02 0.43 0.0 T 2 -153.4189842 0.262865E-06 0.478E-02 0.43 1.0 T 3 -153.4189766 0.760284E-05 0.600E-02 0.43 1.0 T 4 -153.4189854 -0.882986E-05 0.129E-02 0.43 1.0 T 5 -153.4189862 -0.814067E-06 0.459E-03 0.43 2.3 T 6 -153.4189864 -0.146075E-06 0.190E-03 0.43 5.6 T 7 -153.4189864 -0.294862E-07 0.715E-04 0.43 14.8 T 8 -153.4189864 0.908841E-09 0.758E-04 0.43 14.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.5695858 Eh change -0.1176577E-03 Eh gradient norm : 0.0029865 Eh/α predicted -0.8194124E-04 ( -30.36%) displ. norm : 0.3513172 α lambda -0.1129433E-03 maximum displ.: 0.1904622 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -153.4178413 -0.153418E+03 0.747E-02 0.43 0.0 T 2 -153.4178393 0.190777E-05 0.506E-02 0.43 1.0 T 3 -153.4177980 0.413557E-04 0.851E-02 0.42 1.0 T 4 -153.4178311 -0.330837E-04 0.411E-02 0.43 1.0 T 5 -153.4178433 -0.122443E-04 0.489E-03 0.43 2.2 T 6 -153.4178435 -0.172642E-06 0.168E-03 0.43 6.3 T 7 -153.4178435 -0.143491E-07 0.693E-04 0.43 15.3 T 8 -153.4178435 0.977963E-09 0.745E-04 0.43 14.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.038 sec * total energy : -151.5696693 Eh change -0.8349260E-04 Eh gradient norm : 0.0031523 Eh/α predicted -0.6344436E-04 ( -24.01%) displ. norm : 0.2539382 α lambda -0.7157386E-04 maximum displ.: 0.1424680 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -153.4181661 -0.153418E+03 0.512E-02 0.43 0.0 T 2 -153.4181630 0.303640E-05 0.373E-02 0.43 1.0 T 3 -153.4181288 0.341942E-04 0.699E-02 0.43 1.0 T 4 -153.4181648 -0.359807E-04 0.232E-02 0.43 1.0 T 5 -153.4181672 -0.238603E-05 0.365E-03 0.43 2.9 T 6 -153.4181673 -0.120500E-06 0.118E-03 0.43 9.0 T 7 -153.4181673 -0.646455E-08 0.527E-04 0.43 20.1 T 8 -153.4181673 -0.704745E-09 0.473E-04 0.43 22.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -151.5697285 Eh change -0.5921653E-04 Eh gradient norm : 0.0037041 Eh/α predicted -0.3810148E-04 ( -35.66%) displ. norm : 0.3013462 α lambda -0.1000491E-03 maximum displ.: 0.1731739 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -153.4194811 -0.153419E+03 0.572E-02 0.43 0.0 T 2 -153.4194728 0.822455E-05 0.463E-02 0.43 1.0 T 3 -153.4194286 0.442403E-04 0.812E-02 0.43 1.0 T 4 -153.4194808 -0.521706E-04 0.199E-02 0.43 1.0 T 5 -153.4194828 -0.204532E-05 0.434E-03 0.43 2.4 T 6 -153.4194830 -0.234832E-06 0.131E-03 0.43 8.1 T 7 -153.4194830 -0.637854E-08 0.758E-04 0.43 14.0 T 8 -153.4194831 -0.544279E-08 0.390E-04 0.43 27.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.5698108 Eh change -0.8227772E-04 Eh gradient norm : 0.0037225 Eh/α predicted -0.5456892E-04 ( -33.68%) displ. norm : 0.3912761 α lambda -0.1184978E-03 maximum displ.: 0.2280492 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -153.4199100 -0.153420E+03 0.717E-02 0.43 0.0 T 2 -153.4198987 0.113174E-04 0.564E-02 0.44 1.0 T 3 -153.4198191 0.796546E-04 0.107E-01 0.43 1.0 T 4 -153.4199088 -0.897008E-04 0.250E-02 0.43 1.0 T 5 -153.4199122 -0.345683E-05 0.672E-03 0.43 1.6 T 6 -153.4199129 -0.712448E-06 0.153E-03 0.43 6.9 T 7 -153.4199129 -0.145051E-07 0.108E-03 0.43 9.8 T 8 -153.4199129 -0.115205E-07 0.439E-04 0.43 24.2 T 9 -153.4199130 -0.223443E-08 0.171E-04 0.43 62.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5699063 Eh change -0.9550108E-04 Eh gradient norm : 0.0034677 Eh/α predicted -0.6832306E-04 ( -28.46%) displ. norm : 0.3832367 α lambda -0.1087200E-03 maximum displ.: 0.2253392 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -153.4205211 -0.153421E+03 0.657E-02 0.44 0.0 T 2 -153.4205153 0.575638E-05 0.492E-02 0.44 1.0 T 3 -153.4204540 0.612984E-04 0.959E-02 0.43 1.0 T 4 -153.4205196 -0.655223E-04 0.263E-02 0.44 1.0 T 5 -153.4205226 -0.304676E-05 0.766E-03 0.44 1.4 T 6 -153.4205236 -0.983839E-06 0.137E-03 0.44 7.7 T 7 -153.4205236 -0.570799E-08 0.122E-03 0.44 8.7 T 8 -153.4205236 -0.708266E-08 0.781E-04 0.44 13.6 T 9 -153.4205236 -0.108353E-07 0.239E-04 0.44 44.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5699922 Eh change -0.8588846E-04 Eh gradient norm : 0.0025970 Eh/α predicted -0.6234592E-04 ( -27.41%) displ. norm : 0.4168987 α lambda -0.9034007E-04 maximum displ.: 0.2507626 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -153.4191880 -0.153419E+03 0.722E-02 0.44 0.0 T 2 -153.4191854 0.262018E-05 0.514E-02 0.44 1.0 T 3 -153.4191516 0.337823E-04 0.849E-02 0.43 1.0 T 4 -153.4191794 -0.277893E-04 0.388E-02 0.44 1.0 T 5 -153.4191896 -0.102276E-04 0.926E-03 0.44 1.1 T 6 -153.4191909 -0.133772E-05 0.160E-03 0.44 6.6 T 7 -153.4191909 0.633943E-08 0.147E-03 0.44 7.2 T 8 -153.4191909 -0.129154E-07 0.983E-04 0.44 10.8 T 9 -153.4191910 -0.172927E-07 0.219E-04 0.44 48.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.5700580 Eh change -0.6586247E-04 Eh gradient norm : 0.0027770 Eh/α predicted -0.5302156E-04 ( -19.50%) displ. norm : 0.3003703 α lambda -0.7807575E-04 maximum displ.: 0.1774365 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -153.4213578 -0.153421E+03 0.467E-02 0.44 0.0 T 2 -153.4213571 0.655498E-06 0.384E-02 0.44 1.0 T 3 -153.4213586 -0.146103E-05 0.335E-02 0.44 1.0 T 4 -153.4213586 -0.637546E-07 0.209E-02 0.44 1.0 T 5 -153.4213602 -0.158835E-05 0.105E-02 0.44 1.0 T 6 -153.4213615 -0.130118E-05 0.267E-03 0.44 4.0 T 7 -153.4213616 -0.403701E-07 0.128E-03 0.44 8.3 T 8 -153.4213616 -0.198565E-07 0.716E-04 0.44 14.8 T 9 -153.4213616 -0.454298E-08 0.378E-04 0.44 28.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5701011 Eh change -0.4310776E-04 Eh gradient norm : 0.0023167 Eh/α predicted -0.4256100E-04 ( -1.27%) displ. norm : 0.3093149 α lambda -0.5237087E-04 maximum displ.: 0.1947610 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -153.4189178 -0.153419E+03 0.553E-02 0.44 0.0 T 2 -153.4189161 0.171128E-05 0.421E-02 0.44 1.0 T 3 -153.4189069 0.920170E-05 0.529E-02 0.44 1.0 T 4 -153.4189108 -0.392281E-05 0.384E-02 0.44 1.0 T 5 -153.4189192 -0.839862E-05 0.970E-03 0.44 1.1 T 6 -153.4189206 -0.135432E-05 0.206E-03 0.44 5.1 T 7 -153.4189206 -0.355091E-07 0.105E-03 0.44 10.0 T 8 -153.4189206 -0.397279E-08 0.827E-04 0.44 12.8 T 9 -153.4189206 -0.883887E-08 0.308E-04 0.44 34.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -151.5701324 Eh change -0.3129680E-04 Eh gradient norm : 0.0026876 Eh/α predicted -0.2869209E-04 ( -8.32%) displ. norm : 0.1452997 α lambda -0.5019026E-04 maximum displ.: 0.0846925 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -153.4195665 -0.153420E+03 0.269E-02 0.44 0.0 T 2 -153.4195645 0.197495E-05 0.267E-02 0.44 1.0 T 3 -153.4195656 -0.109700E-05 0.208E-02 0.44 1.0 T 4 -153.4195659 -0.284745E-06 0.205E-02 0.44 1.0 T 5 -153.4195674 -0.156944E-05 0.731E-03 0.44 1.5 T 6 -153.4195681 -0.684200E-06 0.190E-03 0.44 5.6 T 7 -153.4195682 -0.517287E-07 0.670E-04 0.44 15.8 T 8 -153.4195682 -0.430771E-08 0.401E-04 0.44 26.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.038 sec * total energy : -151.5701748 Eh change -0.4241311E-04 Eh gradient norm : 0.0025218 Eh/α predicted -0.2562980E-04 ( -39.57%) displ. norm : 0.3227428 α lambda -0.1084109E-03 maximum displ.: 0.1796321 α in ANC's #4, #3, #14, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -153.4205917 -0.153421E+03 0.604E-02 0.44 0.0 T 2 -153.4205520 0.397907E-04 0.690E-02 0.44 1.0 T 3 -153.4205697 -0.177310E-04 0.661E-02 0.44 1.0 T 4 -153.4206011 -0.314613E-04 0.305E-02 0.44 1.0 T 5 -153.4206013 -0.146515E-06 0.136E-02 0.44 1.0 T 6 -153.4206031 -0.183020E-05 0.459E-03 0.44 2.3 T 7 -153.4206035 -0.385510E-06 0.129E-03 0.44 8.2 T 8 -153.4206035 -0.118664E-07 0.872E-04 0.44 12.2 T 9 -153.4206035 -0.491153E-08 0.506E-04 0.44 20.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -151.5702449 Eh change -0.7006360E-04 Eh gradient norm : 0.0025818 Eh/α predicted -0.5985472E-04 ( -14.57%) displ. norm : 0.2735000 α lambda -0.4837333E-04 maximum displ.: 0.1695937 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -153.4205606 -0.153421E+03 0.480E-02 0.44 0.0 T 2 -153.4205169 0.437671E-04 0.625E-02 0.45 1.0 T 3 -153.4205522 -0.352946E-04 0.518E-02 0.44 1.0 T 4 -153.4205662 -0.140177E-04 0.232E-02 0.44 1.0 T 5 -153.4205689 -0.269401E-05 0.918E-03 0.44 1.2 T 6 -153.4205695 -0.624314E-06 0.357E-03 0.44 3.0 T 7 -153.4205697 -0.244390E-06 0.985E-04 0.44 10.8 T 8 -153.4205697 -0.168279E-08 0.744E-04 0.44 14.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.5702789 Eh change -0.3399663E-04 Eh gradient norm : 0.0028348 Eh/α predicted -0.2599615E-04 ( -23.53%) displ. norm : 0.3073817 α lambda -0.5586040E-04 maximum displ.: 0.1936722 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -153.4206778 -0.153421E+03 0.535E-02 0.45 0.0 T 2 -153.4205766 0.101238E-03 0.851E-02 0.45 1.0 T 3 -153.4206857 -0.109086E-03 0.486E-02 0.45 1.0 T 4 -153.4206830 0.269695E-05 0.280E-02 0.45 1.0 T 5 -153.4206940 -0.109880E-04 0.871E-03 0.45 1.2 T 6 -153.4206943 -0.383151E-06 0.396E-03 0.45 2.7 T 7 -153.4206946 -0.245719E-06 0.142E-03 0.45 7.4 T 8 -153.4206946 -0.658838E-08 0.104E-03 0.45 10.2 T 9 -153.4206946 -0.231214E-07 0.353E-04 0.45 30.0 T 10 -153.4206946 -0.251495E-08 0.214E-04 0.45 49.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -151.5703216 Eh change -0.4268116E-04 Eh gradient norm : 0.0019832 Eh/α predicted -0.3057408E-04 ( -28.37%) displ. norm : 0.4629460 α lambda -0.6268280E-04 maximum displ.: 0.2914538 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -153.4216748 -0.153422E+03 0.796E-02 0.45 0.0 T 2 -153.4213205 0.354282E-03 0.155E-01 0.47 1.0 T 3 -153.4217230 -0.402501E-03 0.561E-02 0.46 1.0 T 4 -153.4216943 0.286552E-04 0.437E-02 0.46 1.0 T 5 -153.4217271 -0.328022E-04 0.154E-02 0.46 1.0 T 6 -153.4217281 -0.100379E-05 0.566E-03 0.46 1.9 T 7 -153.4217287 -0.618420E-06 0.189E-03 0.46 5.6 T 8 -153.4217287 -0.488558E-08 0.148E-03 0.46 7.2 T 9 -153.4217288 -0.463976E-07 0.523E-04 0.46 20.2 T 10 -153.4217288 -0.798957E-08 0.219E-04 0.46 48.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -151.5703711 Eh change -0.4947674E-04 Eh gradient norm : 0.0030165 Eh/α predicted -0.3433036E-04 ( -30.61%) displ. norm : 0.1457672 α lambda -0.2591902E-04 maximum displ.: 0.0967182 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -153.4205087 -0.153421E+03 0.263E-02 0.46 0.0 T 2 -153.4204929 0.157545E-04 0.387E-02 0.46 1.0 T 3 -153.4205089 -0.159914E-04 0.220E-02 0.46 1.0 T 4 -153.4205077 0.122741E-05 0.158E-02 0.46 1.0 T 5 -153.4205111 -0.338398E-05 0.179E-03 0.46 5.9 T 6 -153.4205111 -0.241077E-07 0.987E-04 0.46 10.7 T 7 -153.4205111 -0.188484E-07 0.370E-04 0.46 28.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.5703886 Eh change -0.1755101E-04 Eh gradient norm : 0.0023424 Eh/α predicted -0.1323785E-04 ( -24.57%) displ. norm : 0.1372055 α lambda -0.5768288E-04 maximum displ.: 0.0628597 α in ANC's #8, #12, #21, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -153.4229803 -0.153423E+03 0.317E-02 0.46 0.0 T 2 -153.4229313 0.490404E-04 0.674E-02 0.47 1.0 T 3 -153.4229878 -0.565615E-04 0.184E-02 0.46 1.0 T 4 -153.4229818 0.599047E-05 0.185E-02 0.46 1.0 T 5 -153.4229884 -0.660047E-05 0.514E-03 0.46 2.1 T 6 -153.4229887 -0.271863E-06 0.207E-03 0.47 5.1 T 7 -153.4229888 -0.515283E-07 0.972E-04 0.46 10.9 T 8 -153.4229888 -0.111669E-07 0.436E-04 0.46 24.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704084 Eh change -0.1983312E-04 Eh gradient norm : 0.0041096 Eh/α predicted -0.2938586E-04 ( 48.17%) displ. norm : 0.1845232 α lambda -0.4013651E-04 maximum displ.: 0.1229724 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -153.4208828 -0.153421E+03 0.343E-02 0.47 0.0 T 2 -153.4208453 0.375066E-04 0.622E-02 0.47 1.0 T 3 -153.4208874 -0.421130E-04 0.225E-02 0.46 1.0 T 4 -153.4208850 0.237615E-05 0.191E-02 0.46 1.0 T 5 -153.4208886 -0.355004E-05 0.303E-03 0.47 3.5 T 6 -153.4208886 -0.485890E-07 0.185E-03 0.47 5.7 T 7 -153.4208887 -0.604043E-07 0.418E-04 0.47 25.3 T 8 -153.4208887 -0.532282E-09 0.360E-04 0.47 29.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704328 Eh change -0.2438056E-04 Eh gradient norm : 0.0023666 Eh/α predicted -0.2075455E-04 ( -14.87%) displ. norm : 0.1388904 α lambda -0.2421234E-04 maximum displ.: 0.0863533 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -153.4204468 -0.153420E+03 0.261E-02 0.47 0.0 T 2 -153.4203954 0.514753E-04 0.659E-02 0.47 1.0 T 3 -153.4204530 -0.576166E-04 0.132E-02 0.47 1.0 T 4 -153.4204505 0.244650E-05 0.136E-02 0.47 1.0 T 5 -153.4204536 -0.307321E-05 0.377E-03 0.47 2.8 T 6 -153.4204537 -0.614479E-07 0.140E-03 0.47 7.6 T 7 -153.4204537 -0.248374E-07 0.616E-04 0.47 17.2 T 8 -153.4204537 -0.319085E-08 0.360E-04 0.47 29.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704500 Eh change -0.1718026E-04 Eh gradient norm : 0.0023024 Eh/α predicted -0.1234135E-04 ( -28.17%) displ. norm : 0.1777762 α lambda -0.2869410E-04 maximum displ.: 0.1018522 α in ANC's #4, #5, #8, ... * RMSD in coord.: 0.5225659 α energy gain -0.1254395E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9949091687373606E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010060 0.010195 0.010299 0.010368 0.010487 0.010731 0.010830 0.011174 0.011348 0.011580 0.011856 Highest eigenvalues 2.135797 2.162900 2.163645 2.180662 2.191440 2.192086 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -153.4207706 -0.153421E+03 0.327E-02 0.47 0.0 T 2 -153.4206698 0.100789E-03 0.898E-02 0.47 1.0 T 3 -153.4207815 -0.111740E-03 0.160E-02 0.47 1.0 T 4 -153.4207777 0.382502E-05 0.178E-02 0.47 1.0 T 5 -153.4207839 -0.618880E-05 0.615E-03 0.47 1.7 T 6 -153.4207840 -0.110190E-06 0.201E-03 0.47 5.3 T 7 -153.4207841 -0.669419E-07 0.763E-04 0.47 13.9 T 8 -153.4207841 -0.297709E-08 0.559E-04 0.47 19.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704700 Eh change -0.2001098E-04 Eh gradient norm : 0.0019996 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0248456 α lambda -0.6338052E-05 maximum displ.: 0.0085694 α in ANC's #8, #5, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -153.4219317 -0.153422E+03 0.742E-03 0.47 0.0 T 2 -153.4219315 0.151180E-06 0.109E-02 0.47 1.0 T 3 -153.4219319 -0.406344E-06 0.436E-03 0.47 2.4 T 4 -153.4219317 0.277926E-06 0.545E-03 0.47 1.9 T 5 -153.4219320 -0.382569E-06 0.136E-03 0.47 7.8 T 6 -153.4219320 -0.972634E-08 0.907E-04 0.47 11.7 T 7 -153.4219321 -0.511213E-08 0.155E-04 0.47 68.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704781 Eh change -0.8109098E-05 Eh gradient norm : 0.0006043 Eh/α predicted -0.4434886E-05 ( -45.31%) displ. norm : 0.0381986 α lambda -0.5044558E-05 maximum displ.: 0.0151301 α in ANC's #8, #5, #10, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -153.4222184 -0.153422E+03 0.653E-03 0.47 0.0 T 2 -153.4222183 0.474323E-07 0.657E-03 0.47 1.6 T 3 -153.4222184 -0.793744E-07 0.435E-03 0.47 2.4 T 4 -153.4222183 0.120231E-06 0.512E-03 0.47 2.1 T 5 -153.4222184 -0.168259E-06 0.145E-03 0.47 7.3 T 6 -153.4222185 -0.241068E-07 0.381E-04 0.47 27.8 T 7 -153.4222185 -0.102665E-08 0.145E-04 0.47 73.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704836 Eh change -0.5525117E-05 Eh gradient norm : 0.0008732 Eh/α predicted -0.2524458E-05 ( -54.31%) displ. norm : 0.0863899 α lambda -0.7792402E-05 maximum displ.: 0.0339918 α in ANC's #8, #10, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -153.4220803 -0.153422E+03 0.137E-02 0.47 0.0 T 2 -153.4220803 0.269119E-07 0.109E-02 0.47 1.0 T 3 -153.4220803 -0.160708E-07 0.980E-03 0.47 1.1 T 4 -153.4220804 -0.789297E-07 0.302E-03 0.47 3.5 T 5 -153.4220805 -0.116211E-06 0.141E-03 0.47 7.5 T 6 -153.4220805 -0.265512E-07 0.409E-04 0.47 25.9 T 7 -153.4220805 -0.385313E-09 0.260E-04 0.47 40.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704913 Eh change -0.7610450E-05 Eh gradient norm : 0.0012309 Eh/α predicted -0.4027817E-05 ( -47.08%) displ. norm : 0.0824621 α lambda -0.6021522E-05 maximum displ.: 0.0321543 α in ANC's #8, #10, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -153.4217966 -0.153422E+03 0.132E-02 0.47 0.0 T 2 -153.4217965 0.724225E-07 0.933E-03 0.47 1.1 T 3 -153.4217961 0.379848E-06 0.914E-03 0.47 1.2 T 4 -153.4217959 0.187906E-06 0.112E-02 0.47 1.0 T 5 -153.4217967 -0.799818E-06 0.111E-03 0.47 9.5 T 6 -153.4217967 0.908184E-08 0.940E-04 0.47 11.3 T 7 -153.4217967 -0.231637E-07 0.254E-04 0.47 41.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5704978 Eh change -0.6572426E-05 Eh gradient norm : 0.0009973 Eh/α predicted -0.3020790E-05 ( -54.04%) displ. norm : 0.1062992 α lambda -0.6661191E-05 maximum displ.: 0.0403222 α in ANC's #8, #10, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -153.4214662 -0.153421E+03 0.175E-02 0.47 0.0 T 2 -153.4214661 0.477458E-07 0.139E-02 0.47 1.0 T 3 -153.4214660 0.106085E-06 0.126E-02 0.47 1.0 T 4 -153.4214650 0.106931E-05 0.962E-03 0.47 1.1 T 5 -153.4214665 -0.149954E-05 0.233E-03 0.47 4.6 T 6 -153.4214665 -0.425265E-07 0.854E-04 0.47 12.4 T 7 -153.4214665 -0.176588E-07 0.264E-04 0.47 40.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705051 Eh change -0.7297370E-05 Eh gradient norm : 0.0005599 Eh/α predicted -0.3355146E-05 ( -54.02%) displ. norm : 0.1090682 α lambda -0.5767346E-05 maximum displ.: 0.0383091 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -153.4212421 -0.153421E+03 0.179E-02 0.47 0.0 T 2 -153.4212404 0.167768E-05 0.173E-02 0.47 1.0 T 3 -153.4212398 0.659980E-06 0.188E-02 0.47 1.0 T 4 -153.4212419 -0.216322E-05 0.959E-03 0.47 1.1 T 5 -153.4212425 -0.579827E-06 0.227E-03 0.47 4.7 T 6 -153.4212426 -0.709616E-07 0.634E-04 0.47 16.7 T 7 -153.4212426 -0.143288E-08 0.494E-04 0.47 21.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705113 Eh change -0.6216252E-05 Eh gradient norm : 0.0007129 Eh/α predicted -0.2902155E-05 ( -53.31%) displ. norm : 0.1168019 α lambda -0.5428483E-05 maximum displ.: 0.0421891 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -153.4212132 -0.153421E+03 0.207E-02 0.47 0.0 T 2 -153.4212008 0.124809E-04 0.352E-02 0.47 1.0 T 3 -153.4212143 -0.135676E-04 0.142E-02 0.47 1.0 T 4 -153.4212120 0.230650E-05 0.134E-02 0.47 1.0 T 5 -153.4212150 -0.297611E-05 0.230E-03 0.47 4.6 T 6 -153.4212150 -0.475495E-07 0.985E-04 0.47 10.8 T 7 -153.4212150 -0.129747E-07 0.667E-04 0.47 15.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705171 Eh change -0.5803410E-05 Eh gradient norm : 0.0008752 Eh/α predicted -0.2734009E-05 ( -52.89%) displ. norm : 0.1272681 α lambda -0.6010242E-05 maximum displ.: 0.0483453 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -153.4213518 -0.153421E+03 0.214E-02 0.47 0.0 T 2 -153.4213314 0.203648E-04 0.393E-02 0.47 1.0 T 3 -153.4213544 -0.229984E-04 0.133E-02 0.47 1.0 T 4 -153.4213421 0.122893E-04 0.201E-02 0.47 1.0 T 5 -153.4213545 -0.124077E-04 0.347E-03 0.47 3.1 T 6 -153.4213547 -0.154503E-06 0.764E-04 0.47 13.9 T 7 -153.4213547 -0.927591E-08 0.485E-04 0.47 21.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705236 Eh change -0.6421535E-05 Eh gradient norm : 0.0008028 Eh/α predicted -0.3027868E-05 ( -52.85%) displ. norm : 0.1208493 α lambda -0.5786064E-05 maximum displ.: 0.0478343 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -153.4215616 -0.153422E+03 0.195E-02 0.47 0.0 T 2 -153.4215416 0.200444E-04 0.383E-02 0.47 1.0 T 3 -153.4215642 -0.226699E-04 0.114E-02 0.47 1.0 T 4 -153.4215566 0.766853E-05 0.172E-02 0.47 1.0 T 5 -153.4215641 -0.758919E-05 0.427E-03 0.47 2.5 T 6 -153.4215644 -0.296556E-06 0.910E-04 0.47 11.6 T 7 -153.4215645 -0.214088E-07 0.403E-04 0.47 26.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705300 Eh change -0.6480946E-05 Eh gradient norm : 0.0005174 Eh/α predicted -0.2912650E-05 ( -55.06%) displ. norm : 0.1337538 α lambda -0.5755475E-05 maximum displ.: 0.0550878 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -153.4216864 -0.153422E+03 0.195E-02 0.47 0.0 T 2 -153.4216742 0.122697E-04 0.300E-02 0.47 1.0 T 3 -153.4216878 -0.136474E-04 0.146E-02 0.47 1.0 T 4 -153.4216792 0.861975E-05 0.182E-02 0.47 1.0 T 5 -153.4216881 -0.893982E-05 0.389E-03 0.47 2.7 T 6 -153.4216883 -0.178178E-06 0.954E-04 0.47 11.1 T 7 -153.4216883 -0.232923E-07 0.294E-04 0.47 36.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705362 Eh change -0.6151006E-05 Eh gradient norm : 0.0006045 Eh/α predicted -0.2902104E-05 ( -52.82%) displ. norm : 0.1121265 α lambda -0.4641481E-05 maximum displ.: 0.0482808 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -153.4217994 -0.153422E+03 0.156E-02 0.47 0.0 T 2 -153.4217989 0.512717E-06 0.114E-02 0.47 1.0 T 3 -153.4217960 0.293266E-05 0.172E-02 0.47 1.0 T 4 -153.4217995 -0.351495E-05 0.100E-02 0.47 1.1 T 5 -153.4217997 -0.238715E-06 0.241E-03 0.47 4.4 T 6 -153.4217998 -0.498053E-07 0.783E-04 0.47 13.5 T 7 -153.4217998 -0.744990E-08 0.353E-04 0.47 30.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.5705410 Eh change -0.4849498E-05 Eh gradient norm : 0.0007033 Eh/α predicted -0.2338367E-05 ( -51.78%) displ. norm : 0.0934254 α lambda -0.4128960E-05 maximum displ.: 0.0419294 α in ANC's #2, #1, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 54 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0245655 Eh -15.4151 kcal/mol total RMSD : 1.1154852 a0 0.5903 Å total power (kW/mol): -1.1943849 (step) -7.8145 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.254 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.353 sec ( 4.279%) ANC generation ... 0 min, 0.023 sec ( 0.280%) coordinate transformation ... 0 min, 0.004 sec ( 0.044%) single point calculation ... 0 min, 7.808 sec ( 94.607%) optimization log ... 0 min, 0.024 sec ( 0.293%) hessian update ... 0 min, 0.004 sec ( 0.044%) rational function ... 0 min, 0.020 sec ( 0.248%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -1.69054356452037 0.92496386226828 5.59134413122507 Mo -2.92159425456322 2.36568708024123 5.33159828758559 N -4.41172004154200 2.05927112395990 6.51966374236093 C -4.20936368625698 2.26848939315113 7.94074683484330 C -2.73958772830951 1.99985227528898 8.26084500299706 N -1.90226869230103 2.75249766106442 7.30547819466734 C -0.53843944050640 2.20341888322417 7.23907449377753 C -0.60110260980242 0.85097096741996 6.53631504361802 C -1.83324512693224 4.17582257332064 7.70455506392982 C -2.02382121807583 4.99394489356778 6.42852257829457 N -3.02070708604506 4.26547618058205 5.67656805500105 H 0.35249803779167 0.64151272520055 6.02946735563967 H -0.77359981476749 0.03390095422029 7.25502282928904 H 0.06476459043444 2.89635652809245 6.64185310040537 H -0.10313790595158 2.11096039786449 8.24149648251120 H -2.34820508636641 6.01396403592219 6.66280349373237 H -1.08734599347503 5.06212496440863 5.85603939224151 H -2.65197255745234 4.40095273677669 8.39152625857536 H -0.88772170497039 4.40025758113590 8.20509087244088 H -4.82395770183686 1.57955892083151 8.53116058796850 H -4.49831207767859 3.29650095184487 8.21480384387741 H -2.56656193560162 0.92900208921590 8.12666145582608 H -2.49036750694990 2.27646094705239 9.29213737827231 C -3.64562580665118 -6.02605871513842 2.03536163793711 C -2.87023779171906 -4.78544898293270 2.35771879990878 O -1.67295997542672 -4.79261869136524 2.56167777718088 C -3.65055914676948 -3.51634752023765 2.45859664643634 C -4.91704990666808 -3.35031820077057 1.89251108198699 C -5.58546509261009 -2.14593907632946 2.04266173114145 C -4.99910256030531 -1.12346610038558 2.75446797036506 F -5.69648147842511 0.02577105606595 2.91710896898103 C -3.72335335955791 -1.24223445979722 3.34323969313624 C -3.14302302323807 -0.17252550014137 4.10640132743992 O -3.65748566176755 0.98179659404415 4.16735476845982 C -1.87540651936649 -0.32517642779637 4.89053991510681 C -3.07159383774199 -2.47326604405972 3.16348469323211 C -5.03019212353569 11.74844397277373 1.81931807755248 C -4.16367473949079 10.60622287979366 2.26235460700615 O -2.95754946539778 10.61477750351228 2.12841217800354 C -4.85007125149357 9.43359673047340 2.88716006335375 C -6.22120152665213 9.39193575335235 3.14340697429467 C -6.78517324758492 8.26868778049360 3.72038279850467 C -5.98565733345148 7.19007043464574 4.05297128188100 F -6.58444971884097 6.11038175906706 4.59513182249818 C -4.60848796252950 7.19296239070255 3.81953179064133 C -3.67739059293000 6.08184320616716 4.13682093350207 O -2.59335569541759 6.00036043490982 3.59915802800719 C -4.10907730201603 5.06328547378346 5.19109138114986 C -4.07016808520990 8.33293662021899 3.22331208560562 C -7.77602628355433 -5.67523160592358 4.58610519834776 C -6.70972845676725 -4.63013089815898 4.72983059418389 O -5.52853193355906 -4.88455221476872 4.60678597278118 C -7.16102822872894 -3.24006318145796 5.02850273910603 C -8.47747817768257 -2.81306194439685 4.84876705510100 C -8.82348332273741 -1.50426690589982 5.12603103551192 C -7.86279863104968 -0.61769425066461 5.58014752694868 F -8.26117035838337 0.64048682503288 5.84797938789364 C -6.53445521376577 -1.00379091287166 5.77519123518999 C -5.43165100346208 -0.11474572167174 6.21640679687122 O -4.34857715731690 -0.56504698232906 6.53001492203244 C -5.64854868807609 1.39354660241325 6.20296796239112 C -6.21561807227910 -2.33177130162320 5.48882452238146 H -2.99646219547581 -6.89469533761465 2.11038607028138 H -4.47017692504258 -6.11424387276641 2.73908923059490 H -4.04724192660491 -5.96841531794186 1.02647577899033 H -5.38129469585575 -4.14353711207699 1.33215817035856 H -6.56336102294936 -1.99274587040808 1.61342348968861 H -1.03060968857990 -0.55680871307662 4.21953078999215 H -1.96587885285324 -1.14943633808489 5.61418797448773 H -2.09153203430520 -2.63448879647655 3.58291771639658 H -5.53403649785590 12.18592442845064 2.67860915128924 H -5.78145428654311 11.40066449483839 1.11424674463727 H -4.41211753975851 12.50672776825462 1.34497732022499 H -6.85628432066224 10.22647752190164 2.89730092656589 H -7.84447822351423 8.21378687761678 3.91653448177087 H -4.59951407449191 5.60069710962860 6.01848440548147 H -4.85392656394402 4.39938863759323 4.72446995346428 H -3.00838905577668 8.36218622585178 3.02338887013819 H -8.47480242812906 -5.62901586559112 5.41709785237926 H -7.31842267274850 -6.66059354967121 4.54484903980497 H -8.32630952370424 -5.50714514418863 3.66199266399762 H -9.23330712232502 -3.48798581546764 4.48295407348127 H -9.83488390534399 -1.15309265020061 4.99338557823925 H -6.44685316106891 1.65915734944635 6.90802120097752 H -5.98792597868282 1.67565349771692 5.19709079070978 H -5.19560198846712 -2.66072967229735 5.62588587518296 N -2.46459024431395 2.99511108231808 3.55168039539794 H -2.26906487288538 3.95478017673005 3.28781047934024 H -2.50533536017517 2.44945978026663 2.69284451495874 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9128 N1-C8=1.4441 N1-C35=1.4450 Mo2-N1=1.9128 Mo2-N3=1.9303 Mo2-N6=2.2550 Mo2-N11=1.9334 Mo2-C33=2.8271 Mo2-O34=1.9525 Mo2-N87=1.9425 N3-Mo2=1.9303 N3-C4=1.4506 N3-C61=1.4399 C4-N3=1.4506 C4-C5=1.5280 C4-H20=1.0959 C4-H21=1.1025 C5-C4=1.5280 C5-N6=1.4766 C5-H22=1.0930 C5-H23=1.0964 N6-Mo2=2.2550 N6-C5=1.4766 N6-C7=1.4717 N6-C9=1.4798 C7-N6=1.4717 C7-C8=1.5254 C7-H14=1.0958 C7-H15=1.0968 C8-N1=1.4441 C8-C7=1.5254 C8-H12=1.1001 C8-H13=1.1018 C9-N6=1.4798 C9-C10=1.5277 C9-H18=1.0922 C9-H19=1.0931 C10-C9=1.5277 C10-N11=1.4456 C10-H16=1.0957 C10-H17=1.0997 N11-Mo2=1.9334 N11-C10=1.4456 N11-C48=1.4341 H12-C8=1.1001 H13-C8=1.1018 H14-C7=1.0958 H15-C7=1.0968 H16-C10=1.0957 H17-C10=1.0997 H18-C9=1.0922 H19-C9=1.0931 H20-C4=1.0959 H21-C4=1.1025 H22-C5=1.0930 H23-C5=1.0964 C24-C25=1.4981 C24-H63=1.0870 C24-H64=1.0876 C24-H65=1.0874 C25-C24=1.4981 C25-O26=1.2145 C25-C27=1.4932 O26-C25=1.2145 C27-C25=1.4932 C27-C28=1.3971 C27-C36=1.3857 C28-C27=1.3971 C28-C29=1.3856 C28-H66=1.0764 C29-C28=1.3856 C29-C30=1.3769 C29-H67=1.0789 C30-C29=1.3769 C30-F31=1.3541 C30-C32=1.4101 F31-C30=1.3541 C32-C30=1.4101 C32-C33=1.4365 C32-C36=1.4045 C33-Mo2=2.8271 C33-C32=1.4365 C33-O34=1.2652 C33-C35=1.4983 O34-Mo2=1.9525 O34-C33=1.2652 C35-N1=1.4450 C35-C33=1.4983 C35-H68=1.1034 C35-H69=1.1006 C36-C27=1.3857 C36-C32=1.4045 C36-H70=1.0782 C37-C38=1.5006 C37-H71=1.0879 C37-H72=1.0874 C37-H73=1.0872 C38-C37=1.5006 C38-O39=1.2136 C38-C40=1.4955 O39-C38=1.2136 C40-C38=1.4955 C40-C41=1.3955 C40-C49=1.3902 C41-C40=1.3955 C41-C42=1.3830 C41-H74=1.0772 C42-C41=1.3830 C42-C43=1.3832 C42-H75=1.0787 C43-C42=1.3832 C43-F44=1.3484 C43-C45=1.3968 F44-C43=1.3484 C45-C43=1.3968 C45-C46=1.4840 C45-C49=1.3946 C46-C45=1.4840 C46-O47=1.2128 C46-C48=1.5282 O47-C46=1.2128 C48-N11=1.4341 C48-C46=1.5282 C48-H76=1.1018 C48-H77=1.1015 C49-C40=1.3902 C49-C45=1.3946 C49-H78=1.0808 C50-C51=1.5000 C50-H79=1.0867 C50-H80=1.0872 C50-H81=1.0886 C51-C50=1.5000 C51-O52=1.2145 C51-C53=1.4917 O52-C51=1.2145 C53-C51=1.4917 C53-C54=1.3956 C53-C62=1.3895 C54-C53=1.3956 C54-C55=1.3819 C54-H82=1.0773 C55-C54=1.3819 C55-C56=1.3839 C55-H83=1.0788 C56-C55=1.3839 C56-F57=1.3466 C56-C58=1.3970 F57-C56=1.3466 C58-C56=1.3970 C58-C59=1.4837 C58-C62=1.3954 C59-C58=1.4837 C59-O60=1.2142 C59-C61=1.5239 O60-C59=1.2142 C61-N3=1.4399 C61-C59=1.5239 C61-H84=1.0977 C61-H85=1.0984 C62-C53=1.3895 C62-C58=1.3954 C62-H86=1.0805 H63-C24=1.0870 H64-C24=1.0876 H65-C24=1.0874 H66-C28=1.0764 H67-C29=1.0789 H68-C35=1.1034 H69-C35=1.1006 H70-C36=1.0782 H71-C37=1.0879 H72-C37=1.0874 H73-C37=1.0872 H74-C41=1.0772 H75-C42=1.0787 H76-C48=1.1018 H77-C48=1.1015 H78-C49=1.0808 H79-C50=1.0867 H80-C50=1.0872 H81-C50=1.0886 H82-C54=1.0773 H83-C55=1.0788 H84-C61=1.0977 H85-C61=1.0984 H86-C62=1.0805 N87-Mo2=1.9425 N87-H88=1.0143 N87-H89=1.0183 H88-N87=1.0143 H89-N87=1.0183 C H Rav=1.0906 sigma=0.0086 Rmin=1.0764 Rmax=1.1034 36 C C Rav=1.4412 sigma=0.0571 Rmin=1.3769 Rmax=1.5282 33 N H Rav=1.0163 sigma=0.0020 Rmin=1.0143 Rmax=1.0183 2 N C Rav=1.4542 sigma=0.0161 Rmin=1.4341 Rmax=1.4798 9 O C Rav=1.2225 sigma=0.0191 Rmin=1.2128 Rmax=1.2652 6 F C Rav=1.3497 sigma=0.0032 Rmin=1.3466 Rmax=1.3541 3 Mo C Rav=2.8271 sigma=0.0000 Rmin=2.8271 Rmax=2.8271 1 Mo N Rav=1.9948 sigma=0.1305 Rmin=1.9128 Rmax=2.2550 5 Mo O Rav=1.9525 sigma=0.0000 Rmin=1.9525 Rmax=1.9525 1 selected bond angles (degree) -------------------- C8-N1-Mo2=127.81 C35-N1-Mo2=120.23 C35-N1-C8=111.69 N3-Mo2-N1=107.08 N6-Mo2-N1= 73.70 N6-Mo2-N3= 80.64 N11-Mo2-N1=138.49 N11-Mo2-N3= 90.38 N11-Mo2-N6= 72.45 C33-Mo2-N1= 55.46 C33-Mo2-N3= 93.66 C33-Mo2-N6=124.66 C33-Mo2-N11=162.84 O34-Mo2-N1= 77.86 O34-Mo2-N3= 87.91 O34-Mo2-N6=144.48 O34-Mo2-N11=141.59 O34-Mo2-C33= 22.44 N87-Mo2-N1=102.54 N87-Mo2-N3=142.85 N87-Mo2-N6=129.80 N87-Mo2-N11= 81.79 N87-Mo2-C33= 84.97 N87-Mo2-O34= 76.82 C4-N3-Mo2=118.19 C61-N3-Mo2=126.95 C61-N3-C4=113.70 C5-C4-N3=108.30 H20-C4-N3=111.03 H20-C4-C5=108.42 H21-C4-N3=109.97 H21-C4-C5=111.34 H21-C4-H20=107.78 N6-C5-C4=108.68 H22-C5-C4=107.39 H22-C5-N6=109.28 H23-C5-C4=111.80 H23-C5-N6=110.55 H23-C5-H22=109.07 C5-N6-Mo2=102.86 C7-N6-Mo2=108.39 C7-N6-C5=111.38 C9-N6-Mo2=114.97 C9-N6-C5=110.01 C9-N6-C7=109.13 C8-C7-N6=108.27 H14-C7-N6=107.39 H14-C7-C8=109.40 H15-C7-N6=110.98 H15-C7-C8=111.26 H15-C7-H14=109.45 C7-C8-N1=106.68 H12-C8-N1=111.24 H12-C8-C7=110.21 H13-C8-N1=110.29 H13-C8-C7=111.31 H13-C8-H12=107.16 C10-C9-N6=106.50 H18-C9-N6=109.45 H18-C9-C10=108.75 H19-C9-N6=111.18 H19-C9-C10=112.36 H19-C9-H18=108.55 N11-C10-C9=104.51 H16-C10-C9=110.91 H16-C10-N11=112.10 H17-C10-C9=111.21 H17-C10-N11=110.35 H17-C10-H16=107.80 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=270.65 N3-Mo2-N1-C35= 84.06 N6-Mo2-N1-C8=345.16 N6-Mo2-N1-C35=158.57 N11-Mo2-N1-C8= 21.60 N11-Mo2-N1-C35=195.02 C33-Mo2-N1-C8=188.15 C33-Mo2-N1-C35= 1.56 O34-Mo2-N1-C8=186.68 O34-Mo2-N1-C35= 0.10 N87-Mo2-N1-C8=113.35 N87-Mo2-N1-C35=286.76 C4-N3-Mo2-N1= 72.53 C4-N3-Mo2-N6= 2.90 C4-N3-Mo2-N11=290.77 C4-N3-Mo2-C33=127.45 C4-N3-Mo2-O34=149.15 C4-N3-Mo2-N87=213.94 C61-N3-Mo2-N1=265.65 C61-N3-Mo2-N6=196.03 C61-N3-Mo2-N11=123.89 C61-N3-Mo2-C33=320.57 C61-N3-Mo2-O34=342.27 C61-N3-Mo2-N87= 47.06 C5-C4-N3-Mo2=331.31 C5-C4-N3-C61=139.88 H20-C4-N3-Mo2=212.37 H20-C4-N3-C61= 20.94 H21-C4-N3-Mo2= 93.18 H21-C4-N3-C61=261.76 N6-C5-C4-N3= 49.69 N6-C5-C4-H20=170.27 N6-C5-C4-H21=288.67 H22-C5-C4-N3=291.59 H22-C5-C4-H20= 52.16 H22-C5-C4-H21=170.56 H23-C5-C4-N3=171.99 H23-C5-C4-H20=292.57 H23-C5-C4-H21= 50.97 C5-N6-Mo2-N1=272.72 C5-N6-Mo2-N3= 23.71 C5-N6-Mo2-N11=117.10 C5-N6-Mo2-C33=295.74 C5-N6-Mo2-O34=310.84 C5-N6-Mo2-N87=179.81 C7-N6-Mo2-N1= 30.75 C7-N6-Mo2-N3=141.74 C7-N6-Mo2-N11=235.13 C7-N6-Mo2-C33= 53.77 C7-N6-Mo2-O34= 68.86 C7-N6-Mo2-N87=297.83 C9-N6-Mo2-N1=153.14 C9-N6-Mo2-N3=264.14 C9-N6-Mo2-N11=357.53 C9-N6-Mo2-C33=176.17 C9-N6-Mo2-O34=191.26 C9-N6-Mo2-N87= 60.23 Mo2-N6-C5-C4=315.55 Mo2-N6-C5-H22= 72.45 Mo2-N6-C5-H23=192.50 C7-N6-C5-C4=199.65 C7-N6-C5-H22=316.55 C7-N6-C5-H23= 76.60 C9-N6-C5-C4= 78.51 C9-N6-C5-H22=195.41 C9-N6-C5-H23=315.46 C8-C7-N6-Mo2=318.30 C8-C7-N6-C5= 70.76 C8-C7-N6-C9=192.41 H14-C7-N6-Mo2= 76.33 H14-C7-N6-C5=188.79 H14-C7-N6-C9=310.44 H15-C7-N6-Mo2=195.92 H15-C7-N6-C5=308.37 H15-C7-N6-C9= 70.03 C7-C8-N1-Mo2=355.76 C7-C8-N1-C35=181.88 H12-C8-N1-Mo2=235.54 H12-C8-N1-C35= 61.66 H13-C8-N1-Mo2=116.78 H13-C8-N1-C35=302.90 N1-C8-C7-N6= 31.12 N1-C8-C7-H14=274.39 N1-C8-C7-H15=153.33 H12-C8-C7-N6=152.00 H12-C8-C7-H14= 35.27 H12-C8-C7-H15=274.21 H13-C8-C7-N6=270.76 H13-C8-C7-H14=154.03 H13-C8-C7-H15= 32.97 C10-C9-N6-Mo2=339.77 C10-C9-N6-C5=224.24 C10-C9-N6-C7=101.76 H18-C9-N6-Mo2= 97.16 H18-C9-N6-C5=341.63 H18-C9-N6-C7=219.15 H19-C9-N6-Mo2=217.06 H19-C9-N6-C5=101.54 H19-C9-N6-C7=339.06 N11-C10-C9-N6= 38.32 N11-C10-C9-H18=280.46 N11-C10-C9-H19=160.27 H16-C10-C9-N6=159.30 H16-C10-C9-H18= 41.45 H16-C10-C9-H19=281.26 H17-C10-C9-N6=279.26 H17-C10-C9-H18=161.40 H17-C10-C9-H19= 41.21 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 247 : : # shells 141 : : # electrons 269 : : 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 -153.4217998 -0.153422E+03 0.315E-04 0.47 0.0 T 2 -153.4217998 0.145950E-07 0.118E-03 0.47 9.0 T 3 -153.4217998 -0.159163E-07 0.165E-04 0.47 64.1 T 4 -153.4217998 -0.560476E-09 0.677E-05 0.47 156.7 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8609219 -23.4269 ... ... ... ... 129 2.0000 -0.4202533 -11.4357 130 2.0000 -0.4189245 -11.3995 131 2.0000 -0.4125511 -11.2261 132 2.0000 -0.4056613 -11.0386 133 2.0000 -0.3922019 -10.6724 134 2.0000 -0.3767870 -10.2529 135 0.9999 -0.3425788 -9.3220 (HOMO) 136 0.0001 -0.3252932 -8.8517 (LUMO) 137 0.0000 -0.3236675 -8.8074 138 -0.3163210 -8.6075 139 -0.3078086 -8.3759 140 -0.3067282 -8.3465 ... ... ... 247 1.5868167 43.1795 ------------------------------------------------------------- HL-Gap 0.0172855 Eh 0.4704 eV Fermi-level -0.3468489 Eh -9.4382 eV SCC (total) 0 d, 0 h, 0 min, 0.096 sec SCC setup ... 0 min, 0.002 sec ( 2.190%) Dispersion ... 0 min, 0.002 sec ( 2.031%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.009 sec ( 9.796%) iterations ... 0 min, 0.043 sec ( 44.823%) molecular gradient ... 0 min, 0.038 sec ( 39.613%) printout ... 0 min, 0.001 sec ( 1.304%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.570541049401 Eh :: :: total w/o Gsasa/hb -151.531530657677 Eh :: :: gradient norm 0.000699397520 Eh/a0 :: :: HOMO-LUMO gap 0.470362921939 eV :: ::.................................................:: :: SCC energy -153.421799806119 Eh :: :: -> isotropic ES 0.314678690370 Eh :: :: -> anisotropic ES -0.009877824526 Eh :: :: -> anisotropic XC 0.044916434360 Eh :: :: -> dispersion -0.126307551037 Eh :: :: -> Gsolv -0.097926197003 Eh :: :: -> Gelec -0.058915805278 Eh :: :: -> Gsasa -0.043534271596 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.848099206558 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00070 estimated CPU time 45.86 min estimated wall time 3.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.10 8.32 10.13 15.33 21.19 22.83 eigval : 29.98 33.17 38.25 43.51 53.97 59.75 eigval : 64.87 71.43 72.96 76.58 86.89 92.90 eigval : 96.31 100.94 103.83 105.50 113.18 129.62 eigval : 132.32 134.29 137.98 151.08 161.19 163.52 eigval : 186.73 189.67 195.56 197.83 199.15 210.07 eigval : 216.89 221.40 232.07 245.09 256.64 272.04 eigval : 274.28 275.94 281.76 285.19 289.19 303.82 eigval : 317.38 320.28 321.13 324.15 328.94 332.06 eigval : 333.61 338.94 362.46 385.42 388.03 389.94 eigval : 395.47 402.74 423.97 429.15 438.58 452.74 eigval : 453.59 456.63 461.87 470.49 475.92 481.50 eigval : 486.85 502.66 510.21 518.48 526.81 529.84 eigval : 536.31 542.97 548.02 551.04 557.82 564.11 eigval : 565.38 569.75 575.25 610.92 615.42 616.97 eigval : 627.33 640.82 643.48 647.47 657.83 669.06 eigval : 681.98 682.44 704.13 705.31 710.59 712.34 eigval : 784.34 791.36 796.05 802.31 815.77 831.20 eigval : 835.17 861.70 866.84 868.13 868.95 870.96 eigval : 888.89 894.01 899.72 902.80 907.79 913.28 eigval : 917.39 921.91 923.66 952.52 976.70 977.27 eigval : 982.39 984.08 984.77 991.08 996.72 998.35 eigval : 1006.00 1011.61 1016.37 1032.74 1044.35 1047.91 eigval : 1056.95 1069.46 1075.81 1096.41 1097.83 1102.12 eigval : 1102.34 1108.70 1113.73 1117.86 1119.48 1131.26 eigval : 1140.65 1154.89 1159.86 1165.07 1173.93 1175.66 eigval : 1190.17 1191.47 1195.13 1200.25 1200.87 1202.20 eigval : 1209.43 1214.96 1222.73 1223.02 1223.84 1225.89 eigval : 1231.83 1233.49 1238.43 1250.33 1253.94 1263.24 eigval : 1270.01 1273.66 1298.99 1311.45 1317.66 1322.25 eigval : 1326.67 1327.06 1328.34 1333.31 1335.64 1342.75 eigval : 1355.07 1356.09 1361.08 1379.98 1389.72 1389.93 eigval : 1395.41 1413.58 1416.29 1424.30 1436.89 1439.48 eigval : 1440.98 1442.22 1446.97 1449.18 1449.83 1450.71 eigval : 1451.86 1453.21 1457.11 1459.13 1469.65 1473.04 eigval : 1488.66 1532.73 1539.19 1557.78 1560.13 1560.19 eigval : 1568.76 1569.32 1687.97 1691.43 1699.30 1702.81 eigval : 1703.29 2817.13 2830.58 2839.16 2841.65 2853.80 eigval : 2864.54 2866.79 2882.88 2888.78 2901.92 2922.52 eigval : 2924.53 2928.55 2931.21 2939.45 2959.83 2976.02 eigval : 2978.20 3018.93 3025.74 3028.20 3032.97 3036.73 eigval : 3042.46 3054.60 3055.49 3056.11 3091.17 3095.13 eigval : 3104.02 3107.72 3109.38 3113.36 3122.61 3124.27 eigval : 3127.84 3339.30 3400.96 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8609220 -23.4269 ... ... ... ... 123 2.0000 -0.4507309 -12.2650 124 2.0000 -0.4465858 -12.1522 125 2.0000 -0.4413800 -12.0106 126 2.0000 -0.4404261 -11.9846 127 2.0000 -0.4365379 -11.8788 128 2.0000 -0.4233226 -11.5192 129 2.0000 -0.4202534 -11.4357 130 2.0000 -0.4189246 -11.3995 131 2.0000 -0.4125511 -11.2261 132 2.0000 -0.4056614 -11.0386 133 2.0000 -0.3922020 -10.6724 134 2.0000 -0.3767871 -10.2529 135 0.9999 -0.3425788 -9.3220 (HOMO) 136 0.0001 -0.3252933 -8.8517 (LUMO) 137 0.0000 -0.3236676 -8.8074 138 -0.3163210 -8.6075 139 -0.3078087 -8.3759 140 -0.3067283 -8.3465 141 -0.2968991 -8.0790 142 -0.2666769 -7.2566 143 -0.2551321 -6.9425 144 -0.2544534 -6.9240 145 -0.2470008 -6.7212 146 -0.2428633 -6.6086 ... ... ... 247 1.5868162 43.1795 ------------------------------------------------------------- HL-Gap 0.0172854 Eh 0.4704 eV Fermi-level -0.3468489 Eh -9.4382 eV # Z covCN q C6AA α(0) 1 7 N 2.691 -0.237 26.206 7.603 2 42 Mo 5.993 0.708 351.268 38.548 3 7 N 2.679 -0.276 27.129 7.736 4 6 C 3.885 0.004 20.459 6.431 5 6 C 3.859 -0.032 21.099 6.532 6 7 N 3.519 -0.096 23.112 7.140 7 6 C 3.812 -0.025 21.003 6.523 8 6 C 3.817 -0.001 20.587 6.458 9 6 C 3.786 -0.030 21.123 6.546 10 6 C 3.831 0.002 20.519 6.445 11 7 N 2.685 -0.264 26.845 7.695 12 1 H 0.923 0.075 2.028 2.227 13 1 H 0.923 0.071 2.077 2.254 14 1 H 0.924 0.101 1.780 2.086 15 1 H 0.924 0.098 1.804 2.101 16 1 H 0.924 0.070 2.080 2.256 17 1 H 0.923 0.077 2.014 2.219 18 1 H 0.924 0.099 1.798 2.097 19 1 H 0.924 0.097 1.812 2.105 20 1 H 0.924 0.069 2.092 2.262 21 1 H 0.923 0.064 2.152 2.294 22 1 H 0.924 0.105 1.743 2.064 23 1 H 0.924 0.092 1.864 2.135 24 6 C 3.754 -0.147 23.395 6.897 25 6 C 2.819 0.245 22.899 7.841 26 8 O 0.857 -0.397 21.630 6.236 27 6 C 2.966 -0.003 28.108 8.696 28 6 C 2.923 -0.024 28.614 8.772 29 6 C 2.913 -0.047 29.179 8.858 30 6 C 2.787 0.169 24.342 8.082 31 9 F 0.786 -0.227 11.513 4.008 32 6 C 2.961 -0.022 28.553 8.765 33 6 C 3.060 0.188 23.935 8.023 34 8 O 1.654 -0.318 19.321 5.934 35 6 C 3.884 -0.006 20.634 6.458 36 6 C 2.933 -0.025 28.637 8.776 37 6 C 3.754 -0.148 23.412 6.900 38 6 C 2.818 0.243 22.943 7.848 39 8 O 0.858 -0.390 21.491 6.215 40 6 C 2.965 -0.009 28.228 8.715 41 6 C 2.923 -0.015 28.395 8.739 42 6 C 2.915 -0.040 28.995 8.830 43 6 C 2.785 0.177 24.194 8.057 44 9 F 0.787 -0.220 11.442 3.996 45 6 C 2.962 -0.031 28.759 8.796 46 6 C 2.819 0.233 23.122 7.879 47 8 O 0.858 -0.368 21.061 6.153 48 6 C 3.851 -0.008 20.683 6.469 49 6 C 2.938 -0.006 28.168 8.704 50 6 C 3.754 -0.149 23.434 6.903 51 6 C 2.818 0.243 22.942 7.848 52 8 O 0.858 -0.396 21.604 6.232 53 6 C 2.966 -0.012 28.302 8.726 54 6 C 2.923 -0.017 28.423 8.743 55 6 C 2.915 -0.040 28.999 8.830 56 6 C 2.785 0.179 24.148 8.049 57 9 F 0.787 -0.219 11.435 3.994 58 6 C 2.962 -0.028 28.708 8.788 59 6 C 2.821 0.232 23.134 7.881 60 8 O 0.858 -0.359 20.875 6.126 61 6 C 3.809 -0.001 20.588 6.459 62 6 C 2.938 -0.009 28.241 8.716 63 1 H 0.925 0.071 2.073 2.252 64 1 H 0.925 0.095 1.827 2.114 65 1 H 0.925 0.085 1.924 2.169 66 1 H 0.926 0.079 1.990 2.206 67 1 H 0.926 0.077 2.015 2.220 68 1 H 0.923 0.081 1.965 2.192 69 1 H 0.923 0.096 1.823 2.112 70 1 H 0.926 0.080 1.982 2.201 71 1 H 0.925 0.090 1.875 2.142 72 1 H 0.925 0.088 1.903 2.157 73 1 H 0.925 0.074 2.041 2.234 74 1 H 0.926 0.093 1.850 2.127 75 1 H 0.926 0.091 1.870 2.138 76 1 H 0.923 0.088 1.902 2.157 77 1 H 0.923 0.105 1.739 2.062 78 1 H 0.926 0.091 1.865 2.136 79 1 H 0.925 0.085 1.925 2.170 80 1 H 0.925 0.077 2.012 2.218 81 1 H 0.925 0.095 1.831 2.116 82 1 H 0.926 0.092 1.857 2.131 83 1 H 0.926 0.088 1.894 2.152 84 1 H 0.924 0.083 1.947 2.182 85 1 H 0.923 0.090 1.879 2.144 86 1 H 0.926 0.086 1.921 2.167 87 7 N 2.574 -0.435 31.378 8.319 88 1 H 0.861 0.193 1.144 1.676 89 1 H 0.861 0.162 1.324 1.802 Mol. C6AA /au·bohr⁶ : 97620.286779 Mol. C8AA /au·bohr⁸ : 2643973.415840 Mol. α(0) /au : 489.392521 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 3.373 -- 2 Mo 1.123 35 C 1.004 8 C 1.001 2 42 Mo 6.684 -- 87 N 1.162 1 N 1.123 11 N 1.018 3 N 0.998 34 O 0.691 6 N 0.520 33 C 0.119 3 7 N 3.298 -- 61 C 1.017 2 Mo 0.998 4 C 0.997 4 6 C 3.978 -- 3 N 0.997 5 C 0.991 20 H 0.960 21 H 0.939 5 6 C 3.955 -- 4 C 0.991 23 H 0.960 6 N 0.956 22 H 0.942 6 7 N 3.542 -- 7 C 0.964 9 C 0.958 5 C 0.956 2 Mo 0.520 7 6 C 3.958 -- 8 C 0.987 6 N 0.964 15 H 0.958 14 H 0.944 8 6 C 3.978 -- 1 N 1.001 7 C 0.987 12 H 0.952 13 H 0.948 9 6 C 3.948 -- 10 C 0.983 19 H 0.960 6 N 0.958 18 H 0.954 10 6 C 3.979 -- 11 N 0.999 9 C 0.983 16 H 0.961 17 H 0.938 11 7 N 3.245 -- 48 C 1.024 2 Mo 1.018 10 C 0.999 12 1 H 0.994 -- 8 C 0.952 13 1 H 0.994 -- 8 C 0.948 14 1 H 0.989 -- 7 C 0.944 15 1 H 0.989 -- 7 C 0.958 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.988 -- 10 C 0.938 18 1 H 0.990 -- 9 C 0.954 19 1 H 0.990 -- 9 C 0.960 20 1 H 0.994 -- 4 C 0.960 21 1 H 0.994 -- 4 C 0.939 22 1 H 0.988 -- 5 C 0.942 23 1 H 0.991 -- 5 C 0.960 24 6 C 3.990 -- 25 C 1.020 63 H 0.981 64 H 0.951 65 H 0.949 25 6 C 3.913 -- 26 O 1.808 24 C 1.020 27 C 1.008 26 8 O 2.038 -- 25 C 1.808 27 6 C 3.986 -- 36 C 1.434 28 C 1.355 25 C 1.008 28 6 C 3.895 -- 29 C 1.426 27 C 1.355 66 H 0.963 29 6 C 3.984 -- 30 C 1.429 28 C 1.426 67 H 0.963 30 6 C 3.824 -- 29 C 1.429 32 C 1.272 31 F 0.953 31 9 F 1.088 -- 30 C 0.953 32 6 C 3.971 -- 36 C 1.321 30 C 1.272 33 C 1.149 33 6 C 3.750 -- 34 O 1.392 32 C 1.149 35 C 0.986 2 Mo 0.119 34 8 O 2.333 -- 33 C 1.392 2 Mo 0.691 35 6 C 3.978 -- 1 N 1.004 33 C 0.986 69 H 0.925 68 H 0.924 36 6 C 3.912 -- 27 C 1.434 32 C 1.321 70 H 0.960 37 6 C 3.990 -- 38 C 1.018 73 H 0.981 72 H 0.955 71 H 0.950 38 6 C 3.914 -- 39 O 1.813 37 C 1.018 40 C 1.008 39 8 O 2.047 -- 38 C 1.813 40 6 C 3.987 -- 49 C 1.406 41 C 1.378 38 C 1.008 41 6 C 3.981 -- 42 C 1.447 40 C 1.378 74 H 0.960 42 6 C 3.985 -- 41 C 1.447 43 C 1.403 75 H 0.961 43 6 C 3.885 -- 42 C 1.403 45 C 1.334 44 F 0.964 44 9 F 1.101 -- 43 C 0.964 45 6 C 3.980 -- 49 C 1.384 43 C 1.334 46 C 1.029 46 6 C 3.912 -- 47 O 1.800 45 C 1.029 48 C 0.959 47 8 O 2.081 -- 46 C 1.800 48 6 C 3.984 -- 11 N 1.024 46 C 0.959 76 H 0.929 77 H 0.887 49 6 C 3.978 -- 40 C 1.406 45 C 1.384 78 H 0.958 50 6 C 3.990 -- 51 C 1.020 80 H 0.980 79 H 0.960 81 H 0.943 51 6 C 3.915 -- 52 O 1.804 50 C 1.020 53 C 1.012 52 8 O 2.042 -- 51 C 1.804 53 6 C 3.987 -- 62 C 1.407 54 C 1.373 51 C 1.012 54 6 C 3.980 -- 55 C 1.450 53 C 1.373 82 H 0.960 55 6 C 3.985 -- 54 C 1.450 56 C 1.400 83 H 0.962 56 6 C 3.883 -- 55 C 1.400 58 C 1.335 57 F 0.965 57 9 F 1.103 -- 56 C 0.965 58 6 C 3.985 -- 62 C 1.383 56 C 1.335 59 C 1.029 59 6 C 3.916 -- 60 O 1.790 58 C 1.029 61 C 0.963 60 8 O 2.092 -- 59 C 1.790 61 6 C 3.988 -- 3 N 1.017 59 C 0.963 84 H 0.932 85 H 0.912 62 6 C 3.979 -- 53 C 1.407 58 C 1.383 86 H 0.958 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.991 -- 24 C 0.951 65 1 H 0.993 -- 24 C 0.949 66 1 H 0.993 -- 28 C 0.963 67 1 H 0.993 -- 29 C 0.963 68 1 H 0.982 -- 35 C 0.924 69 1 H 0.983 -- 35 C 0.925 70 1 H 0.993 -- 36 C 0.960 71 1 H 0.992 -- 37 C 0.950 72 1 H 0.992 -- 37 C 0.955 73 1 H 0.994 -- 37 C 0.981 74 1 H 0.991 -- 41 C 0.960 75 1 H 0.991 -- 42 C 0.961 76 1 H 0.987 -- 48 C 0.929 77 1 H 0.987 -- 48 C 0.887 78 1 H 0.992 -- 49 C 0.958 79 1 H 0.993 -- 50 C 0.960 80 1 H 0.994 -- 50 C 0.980 81 1 H 0.991 -- 50 C 0.943 82 1 H 0.991 -- 54 C 0.960 83 1 H 0.991 -- 55 C 0.962 84 1 H 0.991 -- 61 C 0.932 85 1 H 0.991 -- 61 C 0.912 86 1 H 0.992 -- 62 C 0.958 87 7 N 3.241 -- 2 Mo 1.162 89 H 0.925 88 H 0.910 88 1 H 0.957 -- 87 N 0.910 89 1 H 0.972 -- 87 N 0.925 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.631 4.184 12.135 full: -10.412 4.261 11.860 41.550 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 0.864 -40.485 -55.167 -118.186 94.216 54.302 q+dip: 18.780 -46.262 -62.144 -125.328 93.675 43.364 full: 13.413 -44.738 -64.475 -126.528 93.727 51.062 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 789.6731845 center of mass at/Å : -4.2909216 1.7317918 4.6417983 moments of inertia/u·Å² : 0.5366044E+04 0.1754506E+05 0.1879494E+05 rotational constants/cm⁻¹ : 0.3141538E-02 0.9608195E-03 0.8969241E-03 * 81 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9127566 2 42 Mo 3 7 N 1.9302502 3 7 N 4 6 C 1.4505854 4 6 C 5 6 C 1.5280283 5 6 C 6 7 N 1.4765854 6 7 N 7 6 C 1.4717091 1 7 N 8 6 C 1.4440661 7 6 C 8 6 C 1.5254223 6 7 N 9 6 C 1.4798246 9 6 C 10 6 C 1.5277116 2 42 Mo 11 7 N 1.9333977 10 6 C 11 7 N 1.4456431 8 6 C 12 1 H 1.1000553 8 6 C 13 1 H 1.1017712 7 6 C 14 1 H 1.0957606 7 6 C 15 1 H 1.0967616 10 6 C 16 1 H 1.0956969 10 6 C 17 1 H 1.0997143 9 6 C 18 1 H 1.0922124 9 6 C 19 1 H 1.0931248 4 6 C 20 1 H 1.0958739 4 6 C 21 1 H 1.1024547 5 6 C 22 1 H 1.0930066 5 6 C 23 1 H 1.0964430 25 6 C 26 8 O 1.2145473 27 6 C 28 6 C 1.3971463 28 6 C 29 6 C 1.3855878 29 6 C 30 6 C 1.3769315 30 6 C 32 6 C 1.4100690 32 6 C 33 6 C 1.4364806 2 42 Mo 34 8 O 1.9524735 (max) 33 6 C 34 8 O 1.2652458 1 7 N 35 6 C 1.4450439 33 6 C 35 6 C 1.4983416 27 6 C 36 6 C 1.3856722 32 6 C 36 6 C 1.4044720 38 6 C 39 8 O 1.2135700 40 6 C 41 6 C 1.3954916 41 6 C 42 6 C 1.3829865 42 6 C 43 6 C 1.3832052 43 6 C 45 6 C 1.3968172 46 6 C 47 8 O 1.2127872 11 7 N 48 6 C 1.4341330 40 6 C 49 6 C 1.3902159 45 6 C 49 6 C 1.3945637 51 6 C 52 8 O 1.2145352 53 6 C 54 6 C 1.3955916 54 6 C 55 6 C 1.3818609 55 6 C 56 6 C 1.3838888 56 6 C 58 6 C 1.3970001 59 6 C 60 8 O 1.2141542 3 7 N 61 6 C 1.4398718 53 6 C 62 6 C 1.3894931 58 6 C 62 6 C 1.3954194 24 6 C 63 1 H 1.0870013 24 6 C 64 1 H 1.0876093 24 6 C 65 1 H 1.0874140 28 6 C 66 1 H 1.0764363 29 6 C 67 1 H 1.0788857 35 6 C 68 1 H 1.1034440 35 6 C 69 1 H 1.1005709 36 6 C 70 1 H 1.0781643 37 6 C 71 1 H 1.0879475 37 6 C 72 1 H 1.0874149 37 6 C 73 1 H 1.0872028 41 6 C 74 1 H 1.0771994 42 6 C 75 1 H 1.0787107 48 6 C 76 1 H 1.1017799 48 6 C 77 1 H 1.1014968 49 6 C 78 1 H 1.0808329 50 6 C 79 1 H 1.0867258 50 6 C 80 1 H 1.0872173 50 6 C 81 1 H 1.0885995 54 6 C 82 1 H 1.0773203 55 6 C 83 1 H 1.0788186 61 6 C 84 1 H 1.0976973 61 6 C 85 1 H 1.0984309 62 6 C 86 1 H 1.0804779 2 42 Mo 87 7 N 1.9424561 87 7 N 88 1 H 1.0143089 (min) 87 7 N 89 1 H 1.0183294 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0905632 1.1034440 1.0764363 6 C 6 C 23 1.4157564 1.5280283 1.3769315 1 H 7 N 2 1.0163191 1.0183294 1.0143089 6 C 7 N 9 1.4541625 1.4798246 1.4341330 6 C 8 O 6 1.2224733 1.2652458 1.2127872 7 N 42 Mo 4 1.9297152 1.9424561 1.9127566 8 O 42 Mo 1 1.9524735 1.9524735 1.9524735 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.10 8.32 10.13 15.33 21.19 22.83 eigval : 29.98 33.17 38.25 43.51 53.97 59.75 eigval : 64.87 71.43 72.96 76.58 86.89 92.90 eigval : 96.31 100.94 103.83 105.50 113.18 129.62 eigval : 132.32 134.29 137.98 151.08 161.19 163.52 eigval : 186.73 189.67 195.56 197.83 199.15 210.07 eigval : 216.89 221.40 232.07 245.09 256.64 272.04 eigval : 274.28 275.94 281.76 285.19 289.19 303.82 eigval : 317.38 320.28 321.13 324.15 328.94 332.06 eigval : 333.61 338.94 362.46 385.42 388.03 389.94 eigval : 395.47 402.74 423.97 429.15 438.58 452.74 eigval : 453.59 456.63 461.87 470.49 475.92 481.50 eigval : 486.85 502.66 510.21 518.48 526.81 529.84 eigval : 536.31 542.97 548.02 551.04 557.82 564.11 eigval : 565.38 569.75 575.25 610.92 615.42 616.97 eigval : 627.33 640.82 643.48 647.47 657.83 669.06 eigval : 681.98 682.44 704.13 705.31 710.59 712.34 eigval : 784.34 791.36 796.05 802.31 815.77 831.20 eigval : 835.17 861.70 866.84 868.13 868.95 870.96 eigval : 888.89 894.01 899.72 902.80 907.79 913.28 eigval : 917.39 921.91 923.66 952.52 976.70 977.27 eigval : 982.39 984.08 984.77 991.08 996.72 998.35 eigval : 1006.00 1011.61 1016.37 1032.74 1044.35 1047.91 eigval : 1056.95 1069.46 1075.81 1096.41 1097.83 1102.12 eigval : 1102.34 1108.70 1113.73 1117.86 1119.48 1131.26 eigval : 1140.65 1154.89 1159.86 1165.07 1173.93 1175.66 eigval : 1190.17 1191.47 1195.13 1200.25 1200.87 1202.20 eigval : 1209.43 1214.96 1222.73 1223.02 1223.84 1225.89 eigval : 1231.83 1233.49 1238.43 1250.33 1253.94 1263.24 eigval : 1270.01 1273.66 1298.99 1311.45 1317.66 1322.25 eigval : 1326.67 1327.06 1328.34 1333.31 1335.64 1342.75 eigval : 1355.07 1356.09 1361.08 1379.98 1389.72 1389.93 eigval : 1395.41 1413.58 1416.29 1424.30 1436.89 1439.48 eigval : 1440.98 1442.22 1446.97 1449.18 1449.83 1450.71 eigval : 1451.86 1453.21 1457.11 1459.13 1469.65 1473.04 eigval : 1488.66 1532.73 1539.19 1557.78 1560.13 1560.19 eigval : 1568.76 1569.32 1687.97 1691.43 1699.30 1702.81 eigval : 1703.29 2817.13 2830.58 2839.16 2841.65 2853.80 eigval : 2864.54 2866.79 2882.88 2888.78 2901.92 2922.52 eigval : 2924.53 2928.55 2931.21 2939.45 2959.83 2976.02 eigval : 2978.20 3018.93 3025.74 3028.20 3032.97 3036.73 eigval : 3042.46 3054.60 3055.49 3056.11 3091.17 3095.13 eigval : 3104.02 3107.72 3109.38 3113.36 3122.61 3124.27 eigval : 3127.84 3339.30 3400.96 reduced masses (amu) 1: 24.79 2: 15.35 3: 14.18 4: 19.91 5: 13.74 6: 21.99 7: 10.82 8: 17.22 9: 16.48 10: 14.81 11: 13.19 12: 13.93 13: 14.31 14: 13.26 15: 13.59 16: 12.99 17: 13.82 18: 13.24 19: 14.54 20: 13.52 21: 13.09 22: 15.13 23: 18.78 24: 13.92 25: 15.32 26: 14.54 27: 15.13 28: 14.54 29: 13.27 30: 22.26 31: 17.62 32: 12.75 33: 11.60 34: 14.32 35: 13.27 36: 14.04 37: 2.53 38: 20.70 39: 4.36 40: 16.82 41: 9.06 42: 16.40 43: 9.83 44: 14.14 45: 15.45 46: 16.68 47: 17.33 48: 14.30 49: 12.56 50: 21.47 51: 12.29 52: 23.67 53: 14.71 54: 14.47 55: 13.52 56: 15.17 57: 16.88 58: 15.84 59: 13.89 60: 16.87 61: 13.84 62: 21.11 63: 15.22 64: 12.88 65: 10.65 66: 14.29 67: 11.70 68: 12.39 69: 11.62 70: 14.10 71: 13.83 72: 11.54 73: 11.67 74: 10.74 75: 11.01 76: 10.10 77: 10.32 78: 12.64 79: 6.82 80: 9.92 81: 11.81 82: 13.27 83: 12.24 84: 10.52 85: 14.88 86: 10.74 87: 15.22 88: 19.25 89: 12.30 90: 12.51 91: 12.25 92: 11.26 93: 10.58 94: 10.08 95: 9.41 96: 9.66 97: 10.52 98: 11.34 99: 10.37 100: 11.44 101: 6.06 102: 10.90 103: 10.99 104: 10.96 105: 11.99 106: 11.47 107: 11.69 108: 5.44 109: 9.57 110: 12.21 111: 12.52 112: 9.08 113: 4.29 114: 4.26 115: 4.15 116: 6.44 117: 11.18 118: 4.35 119: 9.64 120: 7.31 121: 10.95 122: 3.87 123: 3.99 124: 3.62 125: 6.75 126: 6.32 127: 4.74 128: 6.38 129: 4.70 130: 8.22 131: 8.17 132: 8.05 133: 7.50 134: 6.25 135: 6.69 136: 7.54 137: 8.12 138: 7.08 139: 8.56 140: 8.64 141: 9.70 142: 7.10 143: 7.08 144: 7.20 145: 8.21 146: 8.69 147: 8.99 148: 6.35 149: 6.42 150: 6.50 151: 6.45 152: 5.38 153: 10.50 154: 7.58 155: 7.25 156: 5.32 157: 6.73 158: 6.90 159: 9.38 160: 8.15 161: 7.42 162: 7.30 163: 7.00 164: 5.57 165: 7.17 166: 6.67 167: 6.11 168: 6.69 169: 7.41 170: 5.30 171: 5.94 172: 4.91 173: 4.68 174: 5.22 175: 4.87 176: 5.30 177: 4.14 178: 7.74 179: 8.22 180: 7.79 181: 6.83 182: 6.90 183: 4.15 184: 8.13 185: 3.93 186: 4.26 187: 5.39 188: 11.94 189: 11.97 190: 4.09 191: 11.80 192: 4.70 193: 3.42 194: 3.31 195: 3.34 196: 10.70 197: 10.57 198: 10.75 199: 2.52 200: 4.72 201: 4.17 202: 7.63 203: 1.99 204: 2.31 205: 2.62 206: 2.69 207: 1.88 208: 1.63 209: 1.95 210: 1.93 211: 8.53 212: 2.37 213: 9.21 214: 9.25 215: 1.87 216: 1.91 217: 1.87 218: 11.37 219: 2.27 220: 11.70 221: 11.68 222: 11.68 223: 11.72 224: 11.70 225: 13.41 226: 13.38 227: 13.33 228: 13.32 229: 13.34 230: 1.87 231: 1.76 232: 1.86 233: 1.92 234: 1.58 235: 1.55 236: 1.79 237: 1.50 238: 1.97 239: 1.48 240: 1.74 241: 1.71 242: 1.70 243: 1.65 244: 1.76 245: 1.78 246: 1.75 247: 1.72 248: 1.78 249: 1.83 250: 1.77 251: 1.59 252: 1.58 253: 1.60 254: 1.80 255: 1.82 256: 1.75 257: 1.83 258: 1.82 259: 1.83 260: 1.82 261: 1.82 262: 1.82 263: 1.87 264: 1.87 265: 1.86 266: 1.71 267: 1.89 IR intensities (km·mol⁻¹) 1: 0.63 2: 0.44 3: 0.46 4: 1.21 5: 0.41 6: 1.03 7: 7.05 8: 1.81 9: 1.74 10: 0.11 11: 0.07 12: 1.00 13: 4.59 14: 8.42 15: 3.21 16: 0.64 17: 1.50 18: 4.28 19: 3.19 20: 4.33 21: 8.96 22: 0.51 23: 0.92 24: 0.54 25: 4.37 26: 8.98 27: 5.46 28: 4.71 29: 1.70 30: 4.76 31: 3.33 32: 14.77 33: 4.10 34: 1.22 35: 4.93 36: 10.40 37: 6.00 38: 4.70 39: 3.47 40: 1.21 41: 2.29 42: 16.80 43: 6.06 44: 3.76 45: 22.43 46: 0.78 47: 7.83 48: 4.98 49: 6.14 50: 5.31 51: 13.80 52: 5.95 53: 3.39 54: 2.07 55: 8.67 56: 1.23 57: 3.22 58: 1.47 59: 6.10 60: 9.27 61: 6.52 62: 1.20 63: 7.21 64: 15.96 65: 5.92 66: 7.35 67: 0.80 68: 14.42 69: 0.84 70: 16.03 71: 18.94 72: 8.54 73: 14.42 74: 0.37 75: 2.94 76: 0.81 77: 2.62 78: 47.92 79: 16.30 80: 3.06 81: 17.40 82: 10.66 83: 24.89 84: 3.79 85: 41.05 86: 8.83 87: 18.17 88: 76.62 89: 32.07 90: 72.54 91: 39.87 92: 17.17 93: 2.67 94: 3.82 95: 10.63 96: 3.57 97: 2.19 98: 38.40 99: 46.61 100: 41.95 101:119.27 102: 10.50 103: 6.84 104: 14.00 105: 12.83 106: 39.38 107: 8.71 108: 41.84 109: 17.45 110: 2.57 111: 22.42 112: 18.79 113: 38.39 114: 38.30 115: 39.04 116: 18.28 117: 8.51 118: 5.58 119: 2.83 120: 37.24 121: 9.13 122: 21.43 123: 23.07 124: 5.43 125: 39.10 126: 25.15 127: 0.33 128: 0.20 129: 2.86 130: 81.95 131: 40.95 132: 14.86 133: 11.20 134: 26.51 135: 14.51 136: 9.82 137: 17.99 138: 51.70 139:162.66 140: 37.19 141: 21.31 142: 10.75 143: 32.62 144: 6.82 145:113.15 146: 24.61 147: 16.71 148: 0.84 149: 2.85 150: 25.76 151: 28.51 152: 16.67 153: 88.58 154:376.31 155:231.77 156: 71.02 157: 3.35 158: 17.83 159: 55.84 160: 29.26 161:731.02 162:197.52 163: 65.86 164: 26.60 165: 7.14 166: 5.73 167: 33.36 168: 32.98 169:262.13 170: 86.46 171: 8.81 172: 48.22 173: 19.29 174: 43.05 175: 71.40 176: 36.90 177: 57.57 178:245.38 179:232.09 180:269.38 181: 17.18 182: 32.30 183: 4.71 184:102.53 185: 0.28 186: 6.97 187: 21.00 188: 0.11 189: 1.63 190: 14.12 191: 3.25 192: 3.13 193:105.59 194: 63.27 195:149.64 196: 19.81 197: 73.29 198: 8.66 199: 30.10 200:145.24 201: 67.97 202:274.71 203: 8.99 204: 61.35 205: 34.85 206: 12.30 207: 12.18 208: 14.91 209: 18.16 210: 2.97 211: 91.62 212: 11.64 213: 21.29 214: 27.77 215: 6.72 216: 3.43 217: 0.16 218: 70.56 219: 58.74 220: 44.51 221: 91.89 222: 70.31 223:161.78 224:201.92 225:125.93 226:141.38 227:993.91 228: 18.03 229:636.92 230: 16.48 231: 18.57 232: 66.78 233: 17.03 234: 2.22 235: 34.36 236: 22.96 237: 81.42 238: 7.00 239: 8.57 240: 6.34 241: 39.58 242: 88.46 243: 60.84 244: 10.87 245: 32.66 246: 11.65 247: 8.22 248: 13.62 249: 4.81 250: 9.94 251: 4.02 252: 26.03 253: 4.93 254: 40.28 255: 63.08 256: 36.41 257: 0.44 258: 0.24 259: 6.52 260: 10.13 261: 4.02 262: 3.69 263: 1.76 264: 4.65 265: 2.44 266: 63.01 267:141.00 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 3.0966935717999573 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.10 -3.08298 ( 0.00%) -1.88049 (100.00%) -1.88051 2 8.32 -2.49732 ( 0.08%) -1.58771 ( 99.92%) -1.58841 3 10.13 -2.38067 ( 0.17%) -1.52939 ( 99.83%) -1.53082 4 15.33 -2.13562 ( 0.87%) -1.40684 ( 99.13%) -1.41321 5 21.19 -1.94386 ( 3.12%) -1.31090 ( 96.88%) -1.33067 6 22.83 -1.89961 ( 4.17%) -1.28876 ( 95.83%) -1.31421 7 29.98 -1.73834 ( 11.45%) -1.20802 ( 88.55%) -1.26875 8 33.17 -1.67866 ( 16.22%) -1.17812 ( 83.78%) -1.25933 9 38.25 -1.59445 ( 25.51%) -1.13591 ( 74.49%) -1.25288 10 43.51 -1.51829 ( 36.45%) -1.09771 ( 63.55%) -1.25101 11 53.97 -1.39124 ( 57.59%) -1.03389 ( 42.41%) -1.23968 12 59.75 -1.33138 ( 67.10%) -1.00378 ( 32.90%) -1.22358 13 64.87 -1.28299 ( 73.92%) -0.97940 ( 26.08%) -1.20380 14 71.43 -1.22644 ( 80.64%) -0.95087 ( 19.36%) -1.17310 15 72.96 -1.21403 ( 81.93%) -0.94460 ( 18.07%) -1.16534 16 76.58 -1.18564 ( 84.62%) -0.93025 ( 15.38%) -1.14636 17 86.89 -1.11175 ( 90.12%) -0.89283 ( 9.88%) -1.09012 18 92.90 -1.07276 ( 92.26%) -0.87303 ( 7.74%) -1.05730 19 96.31 -1.05179 ( 93.23%) -0.86235 ( 6.77%) -1.03896 20 100.94 -1.02444 ( 94.32%) -0.84842 ( 5.68%) -1.01445 21 103.83 -1.00810 ( 94.90%) -0.84008 ( 5.10%) -0.99952 22 105.50 -0.99882 ( 95.20%) -0.83535 ( 4.80%) -0.99097 23 113.18 -0.95815 ( 96.33%) -0.81453 ( 3.67%) -0.95288 24 129.62 -0.88004 ( 97.83%) -0.77435 ( 2.17%) -0.87775 25 132.32 -0.86822 ( 98.00%) -0.76824 ( 2.00%) -0.86622 26 134.29 -0.85978 ( 98.11%) -0.76388 ( 1.89%) -0.85798 27 137.98 -0.84426 ( 98.31%) -0.75583 ( 1.69%) -0.84276 28 151.08 -0.79265 ( 98.81%) -0.72896 ( 1.19%) -0.79189 29 161.19 -0.75603 ( 99.08%) -0.70977 ( 0.92%) -0.75560 30 163.52 -0.74798 ( 99.13%) -0.70554 ( 0.87%) -0.74761 31 186.73 -0.67384 ( 99.49%) -0.66621 ( 0.51%) -0.67380 32 189.67 -0.66518 ( 99.52%) -0.66157 ( 0.48%) -0.66516 33 195.56 -0.64831 ( 99.57%) -0.65252 ( 0.43%) -0.64833 34 197.83 -0.64197 ( 99.59%) -0.64910 ( 0.41%) -0.64199 35 199.15 -0.63832 ( 99.60%) -0.64713 ( 0.40%) -0.63835 36 210.07 -0.60914 ( 99.68%) -0.63132 ( 0.32%) -0.60921 37 216.89 -0.59180 ( 99.72%) -0.62186 ( 0.28%) -0.59189 38 221.40 -0.58069 ( 99.74%) -0.61576 ( 0.26%) -0.58078 39 232.07 -0.55542 ( 99.78%) -0.60182 ( 0.22%) -0.55552 40 245.09 -0.52643 ( 99.83%) -0.58565 ( 0.17%) -0.52653 41 256.64 -0.50225 ( 99.86%) -0.57201 ( 0.14%) -0.50235 42 272.04 -0.47202 ( 99.89%) -0.55473 ( 0.11%) -0.47212 43 274.28 -0.46783 ( 99.89%) -0.55231 ( 0.11%) -0.46792 44 275.94 -0.46473 ( 99.89%) -0.55052 ( 0.11%) -0.46482 45 281.76 -0.45406 ( 99.90%) -0.54433 ( 0.10%) -0.45415 46 285.19 -0.44793 ( 99.91%) -0.54076 ( 0.09%) -0.44802 47 289.19 -0.44088 ( 99.91%) -0.53663 ( 0.09%) -0.44097 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.145E+26 30084.815 176.346 192.732 ROT 0.102E+09 888.752 2.981 39.619 INT 0.147E+34 30973.567 179.327 232.352 TR 0.215E+29 1481.254 4.968 45.857 TOT 32454.8210 184.2953 278.2086 1164.0249 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.517200E-01 0.722751E+00 0.132186E+00 0.590565E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -150.979975590684 Eh :: ::.................................................:: :: total energy -151.570541050155 Eh :: :: zero point energy 0.671031303640 Eh :: :: G(RRHO) w/o ZPVE -0.080465844169 Eh :: :: G(RRHO) contrib. 0.590565459470 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -151.570541050155 Eh | | TOTAL ENTHALPY -150.847789697167 Eh | | TOTAL FREE ENERGY -150.979975590684 Eh | | GRADIENT NORM 0.000699796003 Eh/α | | HOMO-LUMO GAP 0.470360932747 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:28.291 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.895 sec * cpu-time: 0 d, 0 h, 5 min, 22.795 sec * ratio c/w: 11.572 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.253 sec * cpu-time: 0 d, 0 h, 0 min, 3.025 sec * ratio c/w: 11.951 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.387 sec * cpu-time: 0 d, 0 h, 1 min, 40.523 sec * ratio c/w: 11.986 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.910 sec * cpu-time: 0 d, 0 h, 3 min, 36.668 sec * ratio c/w: 11.458 speedup