----------------------------------------------------------- | ===================== | | 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 12:29:00.409 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 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 257 : : # atomic orbitals 256 : : # shells 146 : : # electrons 281 : : 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 -158.7062738 -0.158706E+03 0.637E+00 0.19 0.0 T 2 -155.6196938 0.308658E+01 0.847E+00 0.06 1.0 T 3 -159.8058225 -0.418613E+01 0.361E+00 0.37 1.0 T 4 -159.8036571 0.216544E-02 0.230E+00 0.20 1.0 T 5 -159.9436305 -0.139973E+00 0.120E+00 0.06 1.0 T 6 -159.8984707 0.451598E-01 0.127E+00 0.55 1.0 T 7 -159.9999273 -0.101457E+00 0.512E-01 0.09 1.0 T 8 -159.9844583 0.154691E-01 0.532E-01 0.10 1.0 T 9 -159.9996445 -0.151863E-01 0.435E-01 0.19 1.0 T 10 -160.0189016 -0.192570E-01 0.182E-01 0.06 1.0 T 11 -160.0183069 0.594665E-03 0.135E-01 0.05 1.0 T 12 -160.0199229 -0.161601E-02 0.806E-02 0.03 1.0 T 13 -160.0201742 -0.251259E-03 0.464E-02 0.04 1.0 T 14 -160.0202323 -0.581371E-04 0.244E-02 0.04 1.0 T 15 -160.0202406 -0.832044E-05 0.191E-02 0.05 1.0 T 16 -160.0202773 -0.366807E-04 0.831E-03 0.04 1.3 T 17 -160.0202756 0.167867E-05 0.612E-03 0.04 1.7 T 18 -160.0202788 -0.315813E-05 0.359E-03 0.04 2.9 T 19 -160.0202800 -0.118382E-05 0.142E-03 0.04 7.4 T 20 -160.0202800 -0.456498E-07 0.978E-04 0.04 10.7 T 21 -160.0202801 -0.961461E-07 0.707E-04 0.04 14.7 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8349282 -22.7196 ... ... ... ... 135 2.0000 -0.4013890 -10.9224 136 2.0000 -0.3993303 -10.8663 137 2.0000 -0.3790157 -10.3135 138 2.0000 -0.3559302 -9.6854 139 2.0000 -0.3480087 -9.4698 140 2.0000 -0.3322761 -9.0417 141 0.6703 -0.3021096 -8.2208 (HOMO) 142 0.2875 -0.3005734 -8.1790 (LUMO) 143 0.0422 -0.2984683 -8.1217 144 0.0000 -0.2906023 -7.9077 145 0.0000 -0.2875055 -7.8234 146 0.0000 -0.2865671 -7.7979 ... ... ... ... 256 1.5870484 43.1858 ------------------------------------------------------------- HL-Gap 0.0015362 Eh 0.0418 eV Fermi-level -0.3093614 Eh -8.4182 eV SCC (total) 0 d, 0 h, 0 min, 0.311 sec SCC setup ... 0 min, 0.003 sec ( 1.073%) Dispersion ... 0 min, 0.003 sec ( 1.049%) classical contributions ... 0 min, 0.000 sec ( 0.099%) integral evaluation ... 0 min, 0.013 sec ( 4.131%) iterations ... 0 min, 0.249 sec ( 80.020%) molecular gradient ... 0 min, 0.041 sec ( 13.190%) printout ... 0 min, 0.001 sec ( 0.423%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.213651850516 Eh :: :: total w/o Gsasa/hb -158.173562894034 Eh :: :: gradient norm 0.085921081995 Eh/a0 :: :: HOMO-LUMO gap 0.041802071791 eV :: ::.................................................:: :: SCC energy -160.020280131395 Eh :: :: -> isotropic ES 0.295370858828 Eh :: :: -> anisotropic ES 0.004729080878 Eh :: :: -> anisotropic XC 0.066352853338 Eh :: :: -> dispersion -0.135530452679 Eh :: :: -> Gsolv -0.074163696575 Eh :: :: -> Gelec -0.034074740093 Eh :: :: -> Gsasa -0.044612836354 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.802116836060 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000092 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 1.0038325404518369E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010094 0.010158 0.010275 0.010357 0.010561 0.010746 0.010923 0.010983 0.011149 0.011194 0.011376 Highest eigenvalues 2.063778 2.066794 2.100496 2.107197 2.109222 2.355107 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -160.0202801 -0.160020E+03 0.378E-04 0.04 0.0 T 2 -160.0202794 0.741519E-06 0.228E-03 0.04 4.6 T 3 -160.0202801 -0.719128E-06 0.505E-04 0.04 20.7 T 4 -160.0202801 -0.355456E-07 0.178E-04 0.04 58.5 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.040 sec * total energy : -158.2136519 Eh change -0.1502443E-07 Eh gradient norm : 0.0859372 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3951455 α lambda -0.1922794E-01 maximum displ.: 0.1249670 α in ANC's #71, #74, #85, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.0983137 -0.160098E+03 0.252E-01 0.02 0.0 T 2 -160.0657717 0.325420E-01 0.586E-01 0.22 1.0 T 3 -160.0932511 -0.274794E-01 0.286E-01 0.10 1.0 T 4 -160.1040091 -0.107581E-01 0.111E-01 0.05 1.0 T 5 -160.1013447 0.266448E-02 0.186E-01 0.02 1.0 T 6 -160.1049046 -0.355991E-02 0.578E-02 0.04 1.0 T 7 -160.1041268 0.777749E-03 0.753E-02 0.03 1.0 T 8 -160.1047998 -0.672954E-03 0.351E-02 0.05 1.0 T 9 -160.1049794 -0.179626E-03 0.614E-03 0.04 1.7 T 10 -160.1049797 -0.321343E-06 0.481E-03 0.04 2.2 T 11 -160.1049757 0.396838E-05 0.626E-03 0.04 1.7 T 12 -160.1049802 -0.441043E-05 0.222E-03 0.04 4.7 T 13 -160.1049807 -0.498380E-06 0.104E-03 0.04 10.0 T 14 -160.1049808 -0.108660E-06 0.376E-04 0.04 27.7 T 15 -160.1049808 -0.116332E-07 0.185E-04 0.04 56.5 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.040 sec * total energy : -158.2281698 Eh change -0.1451792E-01 Eh gradient norm : 0.0430184 Eh/α predicted -0.1111631E-01 ( -23.43%) displ. norm : 0.5672259 α lambda -0.1363657E-01 maximum displ.: 0.2032457 α in ANC's #71, #74, #48, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.1548975 -0.160155E+03 0.483E-01 0.03 0.0 T 2 -160.1087316 0.461660E-01 0.920E-01 0.30 1.0 T 3 -160.1520984 -0.433668E-01 0.370E-01 0.13 1.0 T 4 -160.1684270 -0.163287E-01 0.140E-01 0.04 1.0 T 5 -160.1692114 -0.784390E-03 0.112E-01 0.03 1.0 T 6 -160.1694448 -0.233339E-03 0.696E-02 0.03 1.0 T 7 -160.1685447 0.900069E-03 0.779E-02 0.02 1.0 T 8 -160.1684627 0.820242E-04 0.816E-02 0.06 1.0 T 9 -160.1694990 -0.103631E-02 0.185E-02 0.03 1.0 T 10 -160.1695357 -0.367210E-04 0.101E-02 0.04 1.0 T 11 -160.1695450 -0.931417E-05 0.466E-03 0.04 2.2 T 12 -160.1695436 0.139295E-05 0.485E-03 0.04 2.2 T 13 -160.1695461 -0.246627E-05 0.202E-03 0.04 5.1 T 14 -160.1695467 -0.610558E-06 0.526E-04 0.04 19.8 T 15 -160.1695467 -0.227728E-07 0.175E-04 0.04 59.4 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.041 sec * total energy : -158.2344435 Eh change -0.6273741E-02 Eh gradient norm : 0.0301112 Eh/α predicted -0.9012037E-02 ( 43.65%) displ. norm : 0.3779974 α lambda -0.4927060E-02 maximum displ.: 0.1202748 α in ANC's #45, #47, #48, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.1625359 -0.160163E+03 0.266E-01 0.03 0.0 T 2 -160.1574425 0.509339E-02 0.305E-01 0.08 1.0 T 3 -160.1346004 0.228420E-01 0.417E-01 0.08 1.0 T 4 -160.1532584 -0.186580E-01 0.262E-01 0.11 1.0 T 5 -160.1599313 -0.667285E-02 0.174E-01 0.05 1.0 T 6 -160.1630116 -0.308037E-02 0.211E-02 0.03 1.0 T 7 -160.1630344 -0.227763E-04 0.926E-03 0.04 1.1 T 8 -160.1630338 0.573324E-06 0.791E-03 0.04 1.3 T 9 -160.1630340 -0.127516E-06 0.568E-03 0.04 1.8 T 10 -160.1630373 -0.328860E-05 0.282E-03 0.04 3.7 T 11 -160.1630370 0.223888E-06 0.167E-03 0.04 6.2 T 12 -160.1630373 -0.223185E-06 0.977E-04 0.04 10.7 T 13 -160.1630374 -0.141551E-06 0.372E-04 0.04 28.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.041 sec * total energy : -158.2351392 Eh change -0.6957086E-03 Eh gradient norm : 0.0359069 Eh/α predicted -0.2815604E-02 ( 304.71%) displ. norm : 0.2993433 α lambda -0.4881186E-02 maximum displ.: 0.1066322 α in ANC's #48, #47, #28, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.1526043 -0.160153E+03 0.223E-01 0.03 0.0 T 2 -160.1508468 0.175751E-02 0.362E-01 0.05 1.0 T 3 -160.1522187 -0.137185E-02 0.136E-01 0.02 1.0 T 4 -160.1429840 0.923461E-02 0.257E-01 0.13 1.0 T 5 -160.1518613 -0.887729E-02 0.114E-01 0.01 1.0 T 6 -160.1522701 -0.408779E-03 0.955E-02 0.06 1.0 T 7 -160.1535733 -0.130318E-02 0.267E-02 0.04 1.0 T 8 -160.1536474 -0.740549E-04 0.107E-02 0.04 1.0 T 9 -160.1536600 -0.126530E-04 0.534E-03 0.03 2.0 T 10 -160.1536614 -0.136072E-05 0.335E-03 0.03 3.1 T 11 -160.1536627 -0.133322E-05 0.114E-03 0.03 9.2 T 12 -160.1536627 -0.302913E-07 0.518E-04 0.03 20.1 T 13 -160.1536627 -0.857398E-08 0.516E-04 0.03 20.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.041 sec * total energy : -158.2373767 Eh change -0.2237473E-02 Eh gradient norm : 0.0236426 Eh/α predicted -0.2659292E-02 ( 18.85%) displ. norm : 0.2619184 α lambda -0.1438444E-02 maximum displ.: 0.0770151 α in ANC's #19, #12, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.1600527 -0.160160E+03 0.128E-01 0.02 0.0 T 2 -160.1472216 0.128312E-01 0.384E-01 0.14 1.0 T 3 -160.1542957 -0.707419E-02 0.204E-01 0.02 1.0 T 4 -160.1597844 -0.548864E-02 0.832E-02 0.06 1.0 T 5 -160.1605883 -0.803929E-03 0.522E-02 0.03 1.0 T 6 -160.1607414 -0.153080E-03 0.326E-02 0.03 1.0 T 7 -160.1608231 -0.816544E-04 0.188E-02 0.03 1.0 T 8 -160.1608507 -0.276789E-04 0.318E-03 0.03 3.3 T 9 -160.1608510 -0.297767E-06 0.214E-03 0.03 4.9 T 10 -160.1608513 -0.297836E-06 0.111E-03 0.03 9.4 T 11 -160.1608514 -0.332202E-07 0.383E-04 0.03 27.2 T 12 -160.1608514 -0.446744E-08 0.275E-04 0.03 37.9 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.041 sec * total energy : -158.2382668 Eh change -0.8900477E-03 Eh gradient norm : 0.0082201 Eh/α predicted -0.7685677E-03 ( -13.65%) displ. norm : 0.2990299 α lambda -0.6806258E-03 maximum displ.: 0.1090446 α in ANC's #12, #9, #25, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.1653542 -0.160165E+03 0.640E-02 0.03 0.0 T 2 -160.1605386 0.481564E-02 0.189E-01 0.09 1.0 T 3 -160.1633265 -0.278792E-02 0.118E-01 0.01 1.0 T 4 -160.1653890 -0.206256E-02 0.459E-02 0.04 1.0 T 5 -160.1654489 -0.598280E-04 0.279E-02 0.03 1.0 T 6 -160.1654419 0.692155E-05 0.270E-02 0.03 1.0 T 7 -160.1655130 -0.710338E-04 0.771E-03 0.03 1.4 T 8 -160.1655148 -0.180254E-05 0.233E-03 0.03 4.5 T 9 -160.1655151 -0.323227E-06 0.934E-04 0.03 11.2 T 10 -160.1655151 -0.249047E-07 0.592E-04 0.03 17.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2387474 Eh change -0.4806159E-03 Eh gradient norm : 0.0059087 Eh/α predicted -0.3707480E-03 ( -22.86%) displ. norm : 0.3053897 α lambda -0.4461412E-03 maximum displ.: 0.1387822 α in ANC's #12, #9, #19, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.1671839 -0.160167E+03 0.670E-02 0.03 0.0 T 2 -160.1621563 0.502757E-02 0.182E-01 0.09 1.0 T 3 -160.1638699 -0.171358E-02 0.145E-01 0.02 1.0 T 4 -160.1670923 -0.322240E-02 0.484E-02 0.04 1.0 T 5 -160.1671364 -0.441361E-04 0.465E-02 0.03 1.0 T 6 -160.1673226 -0.186254E-03 0.146E-02 0.03 1.0 T 7 -160.1673291 -0.642309E-05 0.601E-03 0.03 1.7 T 8 -160.1673295 -0.432642E-06 0.212E-03 0.03 4.9 T 9 -160.1673295 0.441489E-07 0.125E-03 0.03 8.4 T 10 -160.1673295 -0.850712E-07 0.508E-04 0.03 20.5 T 11 -160.1673296 -0.362309E-08 0.296E-04 0.03 35.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.041 sec * total energy : -158.2390403 Eh change -0.2928762E-03 Eh gradient norm : 0.0037595 Eh/α predicted -0.2438764E-03 ( -16.73%) displ. norm : 0.2296269 α lambda -0.2126903E-03 maximum displ.: 0.1167546 α in ANC's #12, #9, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.1685815 -0.160169E+03 0.523E-02 0.03 0.0 T 2 -160.1650057 0.357576E-02 0.153E-01 0.07 1.0 T 3 -160.1669788 -0.197307E-02 0.102E-01 0.02 1.0 T 4 -160.1683849 -0.140607E-02 0.478E-02 0.04 1.0 T 5 -160.1686040 -0.219133E-03 0.359E-02 0.03 1.0 T 6 -160.1686792 -0.751669E-04 0.112E-02 0.03 1.0 T 7 -160.1686818 -0.263050E-05 0.329E-03 0.03 3.2 T 8 -160.1686821 -0.246430E-06 0.185E-03 0.03 5.6 T 9 -160.1686822 -0.103550E-06 0.770E-04 0.03 13.5 T 10 -160.1686822 0.218282E-08 0.346E-04 0.03 30.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2391858 Eh change -0.1455483E-03 Eh gradient norm : 0.0039618 Eh/α predicted -0.1119530E-03 ( -23.08%) displ. norm : 0.2024372 α lambda -0.1407508E-03 maximum displ.: 0.1061366 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.1680709 -0.160168E+03 0.449E-02 0.03 0.0 T 2 -160.1643693 0.370161E-02 0.148E-01 0.08 1.0 T 3 -160.1674263 -0.305700E-02 0.675E-02 0.02 1.0 T 4 -160.1678663 -0.439995E-03 0.489E-02 0.04 1.0 T 5 -160.1681178 -0.251503E-03 0.250E-02 0.03 1.0 T 6 -160.1681463 -0.285545E-04 0.372E-03 0.03 2.8 T 7 -160.1681470 -0.688736E-06 0.198E-03 0.03 5.3 T 8 -160.1681472 -0.230706E-06 0.113E-03 0.03 9.2 T 9 -160.1681473 -0.387073E-07 0.446E-04 0.03 23.4 T 10 -160.1681473 -0.878026E-08 0.251E-04 0.03 41.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.041 sec * total energy : -158.2392853 Eh change -0.9949055E-04 Eh gradient norm : 0.0025629 Eh/α predicted -0.7326309E-04 ( -26.36%) displ. norm : 0.1870221 α lambda -0.1006050E-03 maximum displ.: 0.0910196 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.1676944 -0.160168E+03 0.418E-02 0.03 0.0 T 2 -160.1645961 0.309822E-02 0.136E-01 0.07 1.0 T 3 -160.1672106 -0.261448E-02 0.595E-02 0.02 1.0 T 4 -160.1676883 -0.477661E-03 0.301E-02 0.03 1.0 T 5 -160.1676225 0.658160E-04 0.330E-02 0.03 1.0 T 6 -160.1677481 -0.125604E-03 0.511E-03 0.03 2.0 T 7 -160.1677495 -0.139753E-05 0.215E-03 0.03 4.8 T 8 -160.1677498 -0.365832E-06 0.989E-04 0.03 10.5 T 9 -160.1677499 -0.338312E-07 0.430E-04 0.03 24.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2393530 Eh change -0.6771268E-04 Eh gradient norm : 0.0024511 Eh/α predicted -0.5206262E-04 ( -23.11%) displ. norm : 0.1521955 α lambda -0.6042173E-04 maximum displ.: 0.0677964 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.1673501 -0.160167E+03 0.335E-02 0.03 0.0 T 2 -160.1651055 0.224456E-02 0.115E-01 0.06 1.0 T 3 -160.1670505 -0.194494E-02 0.472E-02 0.02 1.0 T 4 -160.1673034 -0.252896E-03 0.296E-02 0.03 1.0 T 5 -160.1673035 -0.134827E-06 0.281E-02 0.03 1.0 T 6 -160.1673867 -0.831725E-04 0.376E-03 0.03 2.8 T 7 -160.1673869 -0.237651E-06 0.191E-03 0.03 5.5 T 8 -160.1673871 -0.172770E-06 0.597E-04 0.03 17.5 T 9 -160.1673871 0.174580E-08 0.398E-04 0.03 26.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2393956 Eh change -0.4254804E-04 Eh gradient norm : 0.0021818 Eh/α predicted -0.3091413E-04 ( -27.34%) displ. norm : 0.1626779 α lambda -0.5671425E-04 maximum displ.: 0.0654763 α in ANC's #3, #12, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.1676887 -0.160168E+03 0.367E-02 0.03 0.0 T 2 -160.1661728 0.151590E-02 0.981E-02 0.05 1.0 T 3 -160.1670658 -0.892999E-03 0.636E-02 0.02 1.0 T 4 -160.1672719 -0.206071E-03 0.574E-02 0.04 1.0 T 5 -160.1676894 -0.417559E-03 0.234E-02 0.03 1.0 T 6 -160.1677204 -0.309818E-04 0.470E-03 0.03 2.2 T 7 -160.1677209 -0.506099E-06 0.257E-03 0.03 4.1 T 8 -160.1677213 -0.397173E-06 0.947E-04 0.03 11.0 T 9 -160.1677213 0.187453E-08 0.623E-04 0.03 16.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -158.2394353 Eh change -0.3971124E-04 Eh gradient norm : 0.0025392 Eh/α predicted -0.2911069E-04 ( -26.69%) displ. norm : 0.1761970 α lambda -0.5677062E-04 maximum displ.: 0.0774943 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.1674774 -0.160167E+03 0.425E-02 0.02 0.0 T 2 -160.1643412 0.313620E-02 0.137E-01 0.06 1.0 T 3 -160.1670185 -0.267729E-02 0.585E-02 0.02 1.0 T 4 -160.1669189 0.995560E-04 0.692E-02 0.03 1.0 T 5 -160.1674648 -0.545936E-03 0.303E-02 0.02 1.0 T 6 -160.1675310 -0.661968E-04 0.849E-03 0.03 1.2 T 7 -160.1675321 -0.109105E-05 0.267E-03 0.03 3.9 T 8 -160.1675327 -0.559722E-06 0.131E-03 0.03 7.9 T 9 -160.1675327 -0.272347E-07 0.724E-04 0.03 14.4 T 10 -160.1675327 -0.469765E-08 0.319E-04 0.03 32.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2394753 Eh change -0.4008183E-04 Eh gradient norm : 0.0023260 Eh/α predicted -0.2926792E-04 ( -26.98%) displ. norm : 0.1896682 α lambda -0.5723852E-04 maximum displ.: 0.0887612 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.1678458 -0.160168E+03 0.470E-02 0.02 0.0 T 2 -160.1637250 0.412078E-02 0.157E-01 0.07 1.0 T 3 -160.1672339 -0.350888E-02 0.665E-02 0.02 1.0 T 4 -160.1673672 -0.133355E-03 0.686E-02 0.03 1.0 T 5 -160.1677958 -0.428604E-03 0.380E-02 0.02 1.0 T 6 -160.1679114 -0.115536E-03 0.735E-03 0.03 1.4 T 7 -160.1679129 -0.154873E-05 0.272E-03 0.03 3.8 T 8 -160.1679134 -0.434872E-06 0.136E-03 0.03 7.7 T 9 -160.1679134 -0.453359E-07 0.686E-04 0.03 15.2 T 10 -160.1679134 -0.204219E-08 0.372E-04 0.03 28.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2395192 Eh change -0.4384872E-04 Eh gradient norm : 0.0025889 Eh/α predicted -0.2965361E-04 ( -32.37%) displ. norm : 0.2421294 α lambda -0.6786848E-04 maximum displ.: 0.1162400 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.1676701 -0.160168E+03 0.580E-02 0.02 0.0 T 2 -160.1591275 0.854257E-02 0.222E-01 0.09 1.0 T 3 -160.1673689 -0.824139E-02 0.581E-02 0.02 1.0 T 4 -160.1677078 -0.338858E-03 0.506E-02 0.03 1.0 T 5 -160.1677789 -0.711340E-04 0.228E-02 0.02 1.0 T 6 -160.1677986 -0.197022E-04 0.147E-02 0.03 1.0 T 7 -160.1678244 -0.257752E-04 0.415E-03 0.02 2.5 T 8 -160.1678262 -0.184936E-05 0.147E-03 0.02 7.1 T 9 -160.1678263 -0.229653E-07 0.875E-04 0.02 11.9 T 10 -160.1678263 -0.416587E-07 0.408E-04 0.02 25.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2395734 Eh change -0.5423866E-04 Eh gradient norm : 0.0028463 Eh/α predicted -0.3592658E-04 ( -33.76%) displ. norm : 0.3112676 α lambda -0.8089138E-04 maximum displ.: 0.1521186 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.1670996 -0.160167E+03 0.744E-02 0.01 0.0 T 2 -160.1541471 0.129526E-01 0.274E-01 0.08 1.0 T 3 -160.1669424 -0.127954E-01 0.628E-02 0.01 1.0 T 4 -160.1671520 -0.209533E-03 0.590E-02 0.03 1.0 T 5 -160.1670133 0.138645E-03 0.571E-02 0.02 1.0 T 6 -160.1674233 -0.409998E-03 0.111E-02 0.02 1.0 T 7 -160.1674266 -0.325225E-05 0.548E-03 0.02 1.9 T 8 -160.1674275 -0.964769E-06 0.161E-03 0.02 6.5 T 9 -160.1674277 -0.159046E-06 0.854E-04 0.02 12.2 T 10 -160.1674277 -0.395772E-08 0.621E-04 0.02 16.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2396377 Eh change -0.6430954E-04 Eh gradient norm : 0.0030612 Eh/α predicted -0.4436497E-04 ( -31.01%) displ. norm : 0.3426500 α lambda -0.8582567E-04 maximum displ.: 0.1706058 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.1667131 -0.160167E+03 0.798E-02 0.01 0.0 T 2 -160.1524073 0.143058E-01 0.289E-01 0.07 1.0 T 3 -160.1667483 -0.143410E-01 0.592E-02 0.01 1.0 T 4 -160.1667141 0.342001E-04 0.658E-02 0.02 1.0 T 5 -160.1664524 0.261716E-03 0.749E-02 0.02 1.0 T 6 -160.1671222 -0.669844E-03 0.976E-03 0.02 1.1 T 7 -160.1671282 -0.598085E-05 0.621E-03 0.02 1.7 T 8 -160.1671285 -0.305431E-06 0.185E-03 0.02 5.6 T 9 -160.1671289 -0.334910E-06 0.826E-04 0.02 12.6 T 10 -160.1671289 -0.992173E-09 0.638E-04 0.02 16.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2397072 Eh change -0.6948054E-04 Eh gradient norm : 0.0030052 Eh/α predicted -0.4795442E-04 ( -30.98%) displ. norm : 0.4049351 α lambda -0.1015791E-03 maximum displ.: 0.2049901 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.1659372 -0.160166E+03 0.931E-02 0.01 0.0 T 2 -160.1500633 0.158739E-01 0.307E-01 0.07 1.0 T 3 -160.1661218 -0.160586E-01 0.637E-02 0.01 1.0 T 4 -160.1657666 0.355244E-03 0.846E-02 0.02 1.0 T 5 -160.1655429 0.223669E-03 0.917E-02 0.02 1.0 T 6 -160.1664781 -0.935207E-03 0.153E-02 0.01 1.0 T 7 -160.1665095 -0.313914E-04 0.729E-03 0.02 1.4 T 8 -160.1665099 -0.427415E-06 0.296E-03 0.02 3.5 T 9 -160.1665110 -0.105211E-05 0.108E-03 0.02 9.7 T 10 -160.1665110 -0.182904E-07 0.803E-04 0.02 13.0 T 11 -160.1665110 -0.650982E-08 0.318E-04 0.02 32.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -158.2397895 Eh change -0.8231004E-04 Eh gradient norm : 0.0036519 Eh/α predicted -0.5912006E-04 ( -28.17%) displ. norm : 0.4344097 α lambda -0.1239857E-03 maximum displ.: 0.2232310 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.1663910 -0.160166E+03 0.988E-02 0.01 0.0 T 2 -160.1496496 0.167414E-01 0.317E-01 0.06 1.0 T 3 -160.1668473 -0.171977E-01 0.573E-02 0.01 1.0 T 4 -160.1660442 0.803084E-03 0.983E-02 0.02 1.0 T 5 -160.1662710 -0.226764E-03 0.878E-02 0.01 1.0 T 6 -160.1670078 -0.736796E-03 0.194E-02 0.01 1.0 T 7 -160.1670651 -0.573103E-04 0.801E-03 0.02 1.3 T 8 -160.1670709 -0.583105E-05 0.399E-03 0.02 2.6 T 9 -160.1670727 -0.180044E-05 0.127E-03 0.02 8.2 T 10 -160.1670727 0.404602E-07 0.109E-03 0.02 9.5 T 11 -160.1670728 -0.913456E-07 0.379E-04 0.02 27.5 T 12 -160.1670728 0.101899E-07 0.339E-04 0.02 30.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -158.2398868 Eh change -0.9726591E-04 Eh gradient norm : 0.0035822 Eh/α predicted -0.7369390E-04 ( -24.23%) displ. norm : 0.5668016 α lambda -0.1398946E-03 maximum displ.: 0.2895823 α in ANC's #3, #6, #1, ... * RMSD in coord.: 0.4247014 α energy gain -0.2623495E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0042742025104162E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010103 0.010204 0.010352 0.010404 0.010620 0.010848 0.010886 0.011090 0.011368 0.011449 0.011532 Highest eigenvalues 2.133532 2.136375 2.164036 2.166240 2.166296 2.485560 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.1629005 -0.160163E+03 0.112E-01 0.01 0.0 T 2 -160.1463594 0.165410E-01 0.316E-01 0.07 1.0 T 3 -160.1605542 -0.141948E-01 0.139E-01 0.03 1.0 T 4 -160.1619484 -0.139418E-02 0.111E-01 0.02 1.0 T 5 -160.1615557 0.392691E-03 0.121E-01 0.01 1.0 T 6 -160.1632925 -0.173677E-02 0.229E-02 0.01 1.0 T 7 -160.1633271 -0.346477E-04 0.113E-02 0.01 1.0 T 8 -160.1633374 -0.102820E-04 0.348E-03 0.01 3.0 T 9 -160.1633376 -0.160327E-06 0.215E-03 0.01 4.8 T 10 -160.1633377 -0.147621E-06 0.141E-03 0.01 7.4 T 11 -160.1633378 -0.415378E-07 0.949E-04 0.01 11.0 T 12 -160.1633379 -0.102541E-06 0.358E-04 0.01 29.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -158.2399752 Eh change -0.8843636E-04 Eh gradient norm : 0.0076057 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0520231 α lambda -0.7120292E-04 maximum displ.: 0.0218203 α in ANC's #6, #10, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.1675233 -0.160168E+03 0.192E-02 0.01 0.0 T 2 -160.1648089 0.271444E-02 0.126E-01 0.03 1.0 T 3 -160.1675040 -0.269510E-02 0.210E-02 0.01 1.0 T 4 -160.1674729 0.310787E-04 0.247E-02 0.02 1.0 T 5 -160.1675421 -0.691522E-04 0.116E-02 0.01 1.0 T 6 -160.1675545 -0.123942E-04 0.470E-03 0.01 2.2 T 7 -160.1675555 -0.105206E-05 0.240E-03 0.01 4.4 T 8 -160.1675558 -0.272175E-06 0.960E-04 0.01 10.9 T 9 -160.1675558 -0.516647E-08 0.360E-04 0.01 28.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.041 sec * total energy : -158.2400483 Eh change -0.7303307E-04 Eh gradient norm : 0.0024017 Eh/α predicted -0.5278566E-04 ( -27.72%) displ. norm : 0.0962806 α lambda -0.7594177E-04 maximum displ.: 0.0458561 α in ANC's #6, #10, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.1704257 -0.160170E+03 0.323E-02 0.01 0.0 T 2 -160.1660262 0.439944E-02 0.158E-01 0.04 1.0 T 3 -160.1703293 -0.430308E-02 0.338E-02 0.01 1.0 T 4 -160.1704217 -0.923919E-04 0.272E-02 0.01 1.0 T 5 -160.1702597 0.161980E-03 0.428E-02 0.01 1.0 T 6 -160.1704758 -0.216035E-03 0.343E-03 0.01 3.0 T 7 -160.1704761 -0.315591E-06 0.229E-03 0.01 4.6 T 8 -160.1704763 -0.190757E-06 0.121E-03 0.01 8.6 T 9 -160.1704762 0.299134E-07 0.756E-04 0.01 13.8 T 10 -160.1704763 -0.368995E-07 0.422E-04 0.01 24.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2400845 Eh change -0.3626716E-04 Eh gradient norm : 0.0037369 Eh/α predicted -0.3832838E-04 ( 5.68%) displ. norm : 0.1370006 α lambda -0.8904469E-04 maximum displ.: 0.0654314 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.1719365 -0.160172E+03 0.383E-02 0.01 0.0 T 2 -160.1675470 0.438946E-02 0.161E-01 0.05 1.0 T 3 -160.1710907 -0.354370E-02 0.766E-02 0.02 1.0 T 4 -160.1717921 -0.701413E-03 0.388E-02 0.01 1.0 T 5 -160.1718604 -0.682960E-04 0.348E-02 0.01 1.0 T 6 -160.1719870 -0.126604E-03 0.699E-03 0.01 1.5 T 7 -160.1719886 -0.153498E-05 0.305E-03 0.01 3.4 T 8 -160.1719892 -0.599912E-06 0.132E-03 0.01 7.9 T 9 -160.1719893 -0.923755E-07 0.667E-04 0.01 15.6 T 10 -160.1719893 -0.900954E-08 0.472E-04 0.01 22.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2401199 Eh change -0.3539797E-04 Eh gradient norm : 0.0059219 Eh/α predicted -0.4535869E-04 ( 28.14%) displ. norm : 0.0644275 α lambda -0.5005081E-04 maximum displ.: 0.0347112 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.1701731 -0.160170E+03 0.185E-02 0.01 0.0 T 2 -160.1687471 0.142601E-02 0.962E-02 0.03 1.0 T 3 -160.1700550 -0.130793E-02 0.307E-02 0.01 1.0 T 4 -160.1701289 -0.739020E-04 0.214E-02 0.01 1.0 T 5 -160.1701667 -0.377655E-04 0.166E-02 0.01 1.0 T 6 -160.1701943 -0.275962E-04 0.669E-03 0.01 1.6 T 7 -160.1701971 -0.282693E-05 0.256E-03 0.01 4.1 T 8 -160.1701975 -0.375771E-06 0.893E-04 0.01 11.7 T 9 -160.1701975 -0.194490E-07 0.480E-04 0.01 21.7 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2401619 Eh change -0.4197022E-04 Eh gradient norm : 0.0036221 Eh/α predicted -0.2513320E-04 ( -40.12%) displ. norm : 0.2125401 α lambda -0.1014260E-03 maximum displ.: 0.1145517 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.1663113 -0.160166E+03 0.531E-02 0.01 0.0 T 2 -160.1539823 0.123289E-01 0.276E-01 0.07 1.0 T 3 -160.1661369 -0.121545E-01 0.558E-02 0.01 1.0 T 4 -160.1653591 0.777768E-03 0.879E-02 0.01 1.0 T 5 -160.1662263 -0.867234E-03 0.500E-02 0.01 1.0 T 6 -160.1665028 -0.276453E-03 0.216E-02 0.01 1.0 T 7 -160.1665272 -0.243663E-04 0.863E-03 0.01 1.2 T 8 -160.1665331 -0.597276E-05 0.287E-03 0.01 3.6 T 9 -160.1665335 -0.362928E-06 0.129E-03 0.01 8.1 T 10 -160.1665336 -0.132459E-06 0.756E-04 0.01 13.8 T 11 -160.1665337 -0.323384E-07 0.327E-04 0.01 31.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -158.2402315 Eh change -0.6955625E-04 Eh gradient norm : 0.0026259 Eh/α predicted -0.5300826E-04 ( -23.79%) displ. norm : 0.2048786 α lambda -0.5655178E-04 maximum displ.: 0.1129472 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.1651719 -0.160165E+03 0.450E-02 0.01 0.0 T 2 -160.1555479 0.962405E-02 0.239E-01 0.05 1.0 T 3 -160.1650957 -0.954785E-02 0.429E-02 0.01 1.0 T 4 -160.1643813 0.714366E-03 0.812E-02 0.01 1.0 T 5 -160.1650878 -0.706469E-03 0.426E-02 0.01 1.0 T 6 -160.1653055 -0.217712E-03 0.169E-02 0.01 1.0 T 7 -160.1653157 -0.102226E-04 0.613E-03 0.01 1.7 T 8 -160.1653186 -0.288245E-05 0.188E-03 0.01 5.5 T 9 -160.1653188 -0.135205E-06 0.772E-04 0.01 13.5 T 10 -160.1653188 -0.251063E-07 0.476E-04 0.01 21.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2402792 Eh change -0.4774261E-04 Eh gradient norm : 0.0040313 Eh/α predicted -0.2946473E-04 ( -38.28%) displ. norm : 0.2892725 α lambda -0.8970933E-04 maximum displ.: 0.1613886 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.1649611 -0.160165E+03 0.604E-02 0.01 0.0 T 2 -160.1512351 0.137260E-01 0.282E-01 0.05 1.0 T 3 -160.1649303 -0.136952E-01 0.492E-02 0.02 1.0 T 4 -160.1646714 0.258876E-03 0.653E-02 0.01 1.0 T 5 -160.1644172 0.254224E-03 0.768E-02 0.01 1.0 T 6 -160.1651930 -0.775781E-03 0.183E-02 0.01 1.0 T 7 -160.1651983 -0.533348E-05 0.717E-03 0.01 1.5 T 8 -160.1652022 -0.387698E-05 0.205E-03 0.01 5.1 T 9 -160.1652024 -0.150587E-06 0.783E-04 0.01 13.3 T 10 -160.1652024 -0.722167E-08 0.493E-04 0.01 21.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2403605 Eh change -0.8131636E-04 Eh gradient norm : 0.0044538 Eh/α predicted -0.4860936E-04 ( -40.22%) displ. norm : 0.4697932 α lambda -0.1603851E-03 maximum displ.: 0.2652064 α in ANC's #6, #11, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.1652954 -0.160165E+03 0.909E-02 0.01 0.0 T 2 -160.1467471 0.185483E-01 0.333E-01 0.06 1.0 T 3 -160.1650147 -0.182676E-01 0.787E-02 0.02 1.0 T 4 -160.1654975 -0.482735E-03 0.620E-02 0.00 1.0 T 5 -160.1654471 0.503333E-04 0.521E-02 0.00 1.0 T 6 -160.1653181 0.129065E-03 0.534E-02 0.01 1.0 T 7 -160.1657017 -0.383598E-03 0.102E-02 0.00 1.0 T 8 -160.1657111 -0.940495E-05 0.309E-03 0.00 3.4 T 9 -160.1657117 -0.650987E-06 0.120E-03 0.00 8.7 T 10 -160.1657118 -0.203050E-07 0.731E-04 0.00 14.3 T 11 -160.1657118 -0.851833E-08 0.504E-04 0.00 20.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.041 sec * total energy : -158.2404965 Eh change -0.1359665E-03 Eh gradient norm : 0.0045317 Eh/α predicted -0.9789387E-04 ( -28.00%) displ. norm : 0.5193155 α lambda -0.1902073E-03 maximum displ.: 0.2989940 α in ANC's #6, #3, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.1662597 -0.160166E+03 0.949E-02 0.00 0.0 T 2 -160.1501259 0.161338E-01 0.312E-01 0.06 1.0 T 3 -160.1650004 -0.148744E-01 0.108E-01 0.02 1.0 T 4 -160.1641651 0.835224E-03 0.141E-01 0.03 1.0 T 5 -160.1649032 -0.738085E-03 0.117E-01 0.01 1.0 T 6 -160.1665479 -0.164468E-02 0.228E-02 0.00 1.0 T 7 -160.1665572 -0.933622E-05 0.865E-03 0.01 1.2 T 8 -160.1665630 -0.572419E-05 0.338E-03 0.00 3.1 T 9 -160.1665639 -0.962796E-06 0.139E-03 0.00 7.5 T 10 -160.1665639 -0.203868E-07 0.912E-04 0.00 11.4 T 11 -160.1665640 -0.318675E-07 0.545E-04 0.00 19.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.041 sec * total energy : -158.2406674 Eh change -0.1709087E-03 Eh gradient norm : 0.0052126 Eh/α predicted -0.1207560E-03 ( -29.34%) displ. norm : 0.6226694 α lambda -0.2801770E-03 maximum displ.: 0.3619986 α in ANC's #6, #3, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.1676385 -0.160168E+03 0.111E-01 0.01 0.0 T 2 -160.1538408 0.137978E-01 0.298E-01 0.09 1.0 T 3 -160.1641320 -0.102913E-01 0.160E-01 0.02 1.0 T 4 -160.1603845 0.374754E-02 0.236E-01 0.06 1.0 T 5 -160.1667557 -0.637121E-02 0.115E-01 0.00 1.0 T 6 -160.1678604 -0.110476E-02 0.248E-02 0.01 1.0 T 7 -160.1678818 -0.213202E-04 0.741E-03 0.01 1.4 T 8 -160.1678851 -0.335459E-05 0.345E-03 0.01 3.0 T 9 -160.1678855 -0.426762E-06 0.219E-03 0.01 4.8 T 10 -160.1678857 -0.171189E-06 0.111E-03 0.01 9.4 T 11 -160.1678858 -0.609319E-07 0.648E-04 0.01 16.1 T 12 -160.1678858 -0.123049E-08 0.405E-04 0.01 25.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -158.2409147 Eh change -0.2472792E-03 Eh gradient norm : 0.0068078 Eh/α predicted -0.1944090E-03 ( -21.38%) displ. norm : 0.6290310 α lambda -0.3791843E-03 maximum displ.: 0.3646030 α in ANC's #6, #3, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.1705050 -0.160171E+03 0.117E-01 0.02 0.0 T 2 -160.1613411 0.916390E-02 0.256E-01 0.08 1.0 T 3 -160.1639715 -0.263049E-02 0.207E-01 0.03 1.0 T 4 -160.1642802 -0.308607E-03 0.218E-01 0.06 1.0 T 5 -160.1701324 -0.585226E-02 0.102E-01 0.01 1.0 T 6 -160.1707008 -0.568366E-03 0.212E-02 0.02 1.0 T 7 -160.1707201 -0.193533E-04 0.728E-03 0.02 1.4 T 8 -160.1707224 -0.225395E-05 0.363E-03 0.02 2.9 T 9 -160.1707221 0.318456E-06 0.285E-03 0.02 3.7 T 10 -160.1707226 -0.490881E-06 0.117E-03 0.02 8.9 T 11 -160.1707226 -0.491030E-07 0.535E-04 0.02 19.5 T 12 -160.1707226 -0.101726E-07 0.333E-04 0.02 31.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.041 sec * total energy : -158.2412178 Eh change -0.3031711E-03 Eh gradient norm : 0.0085316 Eh/α predicted -0.2646127E-03 ( -12.72%) displ. norm : 0.5569929 α lambda -0.3332895E-03 maximum displ.: 0.3192467 α in ANC's #6, #3, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.1691050 -0.160169E+03 0.109E-01 0.02 0.0 T 2 -160.1661178 0.298716E-02 0.176E-01 0.03 1.0 T 3 -160.1662774 -0.159595E-03 0.145E-01 0.01 1.0 T 4 -160.1640532 0.222418E-02 0.183E-01 0.08 1.0 T 5 -160.1690159 -0.496264E-02 0.816E-02 0.02 1.0 T 6 -160.1693504 -0.334569E-03 0.131E-02 0.02 1.0 T 7 -160.1693618 -0.113673E-04 0.462E-03 0.02 2.3 T 8 -160.1693620 -0.216661E-06 0.287E-03 0.02 3.6 T 9 -160.1693626 -0.637714E-06 0.125E-03 0.02 8.3 T 10 -160.1693627 -0.216697E-07 0.140E-03 0.02 7.4 T 11 -160.1693627 -0.464306E-07 0.355E-04 0.02 29.4 T 12 -160.1693627 -0.604061E-08 0.172E-04 0.02 60.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.041 sec * total energy : -158.2414661 Eh change -0.2482549E-03 Eh gradient norm : 0.0083832 Eh/α predicted -0.2183529E-03 ( -12.04%) displ. norm : 0.3256681 α lambda -0.3592963E-03 maximum displ.: 0.0998014 α in ANC's #12, #3, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.1786066 -0.160179E+03 0.108E-01 0.01 0.0 T 2 -160.1582472 0.203593E-01 0.363E-01 0.18 1.0 T 3 -160.1793736 -0.211264E-01 0.712E-02 0.04 1.0 T 4 -160.1791852 0.188433E-03 0.741E-02 0.01 1.0 T 5 -160.1796565 -0.471280E-03 0.361E-02 0.02 1.0 T 6 -160.1798363 -0.179785E-03 0.151E-02 0.02 1.0 T 7 -160.1798492 -0.129782E-04 0.672E-03 0.02 1.6 T 8 -160.1798495 -0.282161E-06 0.297E-03 0.02 3.5 T 9 -160.1798487 0.829322E-06 0.280E-03 0.02 3.7 T 10 -160.1798496 -0.904123E-06 0.137E-03 0.02 7.6 T 11 -160.1798497 -0.127021E-06 0.474E-04 0.02 22.0 T 12 -160.1798497 -0.470968E-08 0.229E-04 0.02 45.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -158.2414329 Eh change 0.3323743E-04 Eh gradient norm : 0.0133374 Eh/α predicted -0.1987047E-03 (-697.83%) displ. norm : 0.3424892 α lambda -0.5062178E-03 maximum displ.: 0.1817401 α in ANC's #6, #3, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.1674636 -0.160167E+03 0.935E-02 0.04 0.0 T 2 -160.1378910 0.295726E-01 0.430E-01 0.12 1.0 T 3 -160.1665109 -0.286198E-01 0.129E-01 0.03 1.0 T 4 -160.1676382 -0.112736E-02 0.773E-02 0.01 1.0 T 5 -160.1683194 -0.681188E-03 0.462E-02 0.03 1.0 T 6 -160.1682530 0.663981E-04 0.331E-02 0.03 1.0 T 7 -160.1683792 -0.126216E-03 0.111E-02 0.03 1.0 T 8 -160.1683932 -0.139116E-04 0.310E-03 0.02 3.4 T 9 -160.1683934 -0.269074E-06 0.127E-03 0.02 8.2 T 10 -160.1683935 -0.856726E-07 0.663E-04 0.02 15.7 T 11 -160.1683935 -0.276337E-07 0.409E-04 0.02 25.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.041 sec * total energy : -158.2416988 Eh change -0.2659545E-03 Eh gradient norm : 0.0064462 Eh/α predicted -0.2828056E-03 ( 6.34%) displ. norm : 0.1172987 α lambda -0.1008571E-03 maximum displ.: 0.0653161 α in ANC's #6, #13, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.1686078 -0.160169E+03 0.382E-02 0.02 0.0 T 2 -160.1677543 0.853496E-03 0.883E-02 0.04 1.0 T 3 -160.1674287 0.325653E-03 0.860E-02 0.01 1.0 T 4 -160.1684769 -0.104821E-02 0.353E-02 0.03 1.0 T 5 -160.1686317 -0.154812E-03 0.195E-02 0.02 1.0 T 6 -160.1686578 -0.261119E-04 0.474E-03 0.02 2.2 T 7 -160.1686583 -0.483545E-06 0.277E-03 0.02 3.8 T 8 -160.1686586 -0.321052E-06 0.128E-03 0.02 8.2 T 9 -160.1686587 -0.495157E-07 0.507E-04 0.02 20.6 T 10 -160.1686587 0.761759E-09 0.375E-04 0.02 27.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.041 sec * total energy : -158.2417651 Eh change -0.6630027E-04 Eh gradient norm : 0.0029325 Eh/α predicted -0.5112304E-04 ( -22.89%) displ. norm : 0.2365432 α lambda -0.1781480E-03 maximum displ.: 0.0880432 α in ANC's #3, #23, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.1680263 -0.160168E+03 0.617E-02 0.03 0.0 T 2 -160.1663132 0.171312E-02 0.126E-01 0.01 1.0 T 3 -160.1651521 0.116107E-02 0.131E-01 0.06 1.0 T 4 -160.1677507 -0.259853E-02 0.506E-02 0.01 1.0 T 5 -160.1680004 -0.249702E-03 0.360E-02 0.02 1.0 T 6 -160.1680907 -0.903796E-04 0.812E-03 0.02 1.3 T 7 -160.1680975 -0.678561E-05 0.279E-03 0.02 3.7 T 8 -160.1680976 -0.517976E-07 0.180E-03 0.02 5.8 T 9 -160.1680976 -0.416486E-07 0.651E-04 0.02 16.0 T 10 -160.1680976 -0.195766E-08 0.473E-04 0.02 22.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.041 sec * total energy : -158.2418861 Eh change -0.1209907E-03 Eh gradient norm : 0.0035970 Eh/α predicted -0.9405999E-04 ( -22.26%) displ. norm : 0.2809906 α lambda -0.1173545E-03 maximum displ.: 0.1159824 α in ANC's #3, #23, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.1673285 -0.160167E+03 0.577E-02 0.02 0.0 T 2 -160.1671802 0.148294E-03 0.629E-02 0.02 1.0 T 3 -160.1672442 -0.640660E-04 0.384E-02 0.02 1.0 T 4 -160.1659736 0.127069E-02 0.930E-02 0.05 1.0 T 5 -160.1665174 -0.543878E-03 0.726E-02 0.01 1.0 T 6 -160.1673580 -0.840615E-03 0.520E-03 0.02 2.0 T 7 -160.1673604 -0.239475E-05 0.284E-03 0.02 3.7 T 8 -160.1673605 -0.821278E-07 0.138E-03 0.02 7.5 T 9 -160.1673605 -0.154657E-07 0.667E-04 0.02 15.6 T 10 -160.1673605 -0.108018E-07 0.387E-04 0.02 27.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -158.2419637 Eh change -0.7760095E-04 Eh gradient norm : 0.0036764 Eh/α predicted -0.6331346E-04 ( -18.41%) displ. norm : 0.1821754 α lambda -0.7860418E-04 maximum displ.: 0.0867612 α in ANC's #4, #23, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.1688232 -0.160169E+03 0.472E-02 0.03 0.0 T 2 -160.1675782 0.124497E-02 0.103E-01 0.01 1.0 T 3 -160.1667509 0.827330E-03 0.112E-01 0.06 1.0 T 4 -160.1687974 -0.204657E-02 0.267E-02 0.02 1.0 T 5 -160.1688298 -0.323129E-04 0.237E-02 0.02 1.0 T 6 -160.1688676 -0.377907E-04 0.513E-03 0.02 2.0 T 7 -160.1688697 -0.216555E-05 0.222E-03 0.02 4.7 T 8 -160.1688698 -0.353648E-07 0.134E-03 0.02 7.8 T 9 -160.1688698 -0.226077E-07 0.643E-04 0.02 16.2 T 10 -160.1688698 -0.292658E-08 0.366E-04 0.02 28.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -158.2420169 Eh change -0.5323174E-04 Eh gradient norm : 0.0024010 Eh/α predicted -0.4060750E-04 ( -23.72%) displ. norm : 0.2481934 α lambda -0.7724032E-04 maximum displ.: 0.1047296 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.1683509 -0.160168E+03 0.541E-02 0.03 0.0 T 2 -160.1657170 0.263395E-02 0.136E-01 0.01 1.0 T 3 -160.1663297 -0.612737E-03 0.112E-01 0.06 1.0 T 4 -160.1683170 -0.198729E-02 0.331E-02 0.02 1.0 T 5 -160.1683764 -0.593905E-04 0.261E-02 0.02 1.0 T 6 -160.1684109 -0.344870E-04 0.413E-03 0.02 2.5 T 7 -160.1684118 -0.934495E-06 0.194E-03 0.02 5.4 T 8 -160.1684119 -0.620872E-07 0.132E-03 0.02 7.9 T 9 -160.1684119 -0.204166E-07 0.732E-04 0.02 14.2 T 10 -160.1684119 -0.168024E-07 0.342E-04 0.02 30.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2420717 Eh change -0.5478719E-04 Eh gradient norm : 0.0019601 Eh/α predicted -0.4100098E-04 ( -25.16%) displ. norm : 0.2795144 α lambda -0.6635275E-04 maximum displ.: 0.1440923 α in ANC's #4, #16, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.1694438 -0.160169E+03 0.716E-02 0.03 0.0 T 2 -160.1667329 0.271092E-02 0.148E-01 0.01 1.0 T 3 -160.1648818 0.185115E-02 0.166E-01 0.08 1.0 T 4 -160.1694380 -0.455618E-02 0.341E-02 0.02 1.0 T 5 -160.1694625 -0.245407E-04 0.283E-02 0.03 1.0 T 6 -160.1694993 -0.368170E-04 0.530E-03 0.03 2.0 T 7 -160.1695015 -0.223523E-05 0.263E-03 0.02 4.0 T 8 -160.1695017 -0.109283E-06 0.132E-03 0.02 7.9 T 9 -160.1695017 -0.279236E-07 0.709E-04 0.02 14.7 T 10 -160.1695017 -0.733067E-08 0.400E-04 0.02 26.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.041 sec * total energy : -158.2421299 Eh change -0.5821918E-04 Eh gradient norm : 0.0042811 Eh/α predicted -0.3432912E-04 ( -41.03%) displ. norm : 0.1892343 α lambda -0.5694610E-04 maximum displ.: 0.0821583 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.1681920 -0.160168E+03 0.487E-02 0.03 0.0 T 2 -160.1613834 0.680865E-02 0.209E-01 0.03 1.0 T 3 -160.1672381 -0.585474E-02 0.836E-02 0.05 1.0 T 4 -160.1682778 -0.103968E-02 0.235E-02 0.02 1.0 T 5 -160.1683202 -0.423677E-04 0.186E-02 0.02 1.0 T 6 -160.1683285 -0.835809E-05 0.532E-03 0.02 2.0 T 7 -160.1683297 -0.113435E-05 0.263E-03 0.02 4.0 T 8 -160.1683299 -0.236328E-06 0.134E-03 0.02 7.8 T 9 -160.1683299 -0.340697E-07 0.526E-04 0.02 19.8 T 10 -160.1683299 -0.109497E-08 0.349E-04 0.02 29.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2421710 Eh change -0.4101123E-04 Eh gradient norm : 0.0038177 Eh/α predicted -0.2949412E-04 ( -28.08%) displ. norm : 0.1892997 α lambda -0.8301515E-04 maximum displ.: 0.0947780 α in ANC's #4, #1, #5, ... * RMSD in coord.: 0.5160284 α energy gain -0.2284159E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0014423919491897E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010074 0.010163 0.010333 0.010373 0.010524 0.010715 0.010847 0.010966 0.011244 0.011291 0.011491 Highest eigenvalues 2.132913 2.138269 2.167753 2.169649 2.172768 2.489775 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.1690801 -0.160169E+03 0.404E-02 0.02 0.0 T 2 -160.1690499 0.301076E-04 0.563E-02 0.02 1.0 T 3 -160.1690906 -0.406361E-04 0.173E-02 0.03 1.0 T 4 -160.1690077 0.828894E-04 0.284E-02 0.02 1.0 T 5 -160.1685961 0.411636E-03 0.538E-02 0.04 1.0 T 6 -160.1690936 -0.497580E-03 0.438E-03 0.02 2.4 T 7 -160.1690951 -0.141692E-05 0.159E-03 0.02 6.5 T 8 -160.1690952 -0.106760E-06 0.871E-04 0.02 12.0 T 9 -160.1690951 0.829081E-08 0.716E-04 0.02 14.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.041 sec * total energy : -158.2422301 Eh change -0.5914715E-04 Eh gradient norm : 0.0031500 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0425458 α lambda -0.2549419E-04 maximum displ.: 0.0152446 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.1695462 -0.160170E+03 0.102E-02 0.02 0.0 T 2 -160.1692271 0.319090E-03 0.446E-02 0.04 1.0 T 3 -160.1695402 -0.313057E-03 0.107E-02 0.02 1.0 T 4 -160.1695470 -0.681229E-05 0.752E-03 0.03 1.4 T 5 -160.1695518 -0.474253E-05 0.350E-03 0.02 3.0 T 6 -160.1695519 -0.972641E-07 0.157E-03 0.02 6.7 T 7 -160.1695520 -0.107834E-06 0.408E-04 0.02 25.6 T 8 -160.1695520 -0.486833E-08 0.257E-04 0.02 40.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -158.2422591 Eh change -0.2903510E-04 Eh gradient norm : 0.0012065 Eh/α predicted -0.1899547E-04 ( -34.58%) displ. norm : 0.1867020 α lambda -0.6504149E-04 maximum displ.: 0.0699650 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -160.1700679 -0.160170E+03 0.493E-02 0.02 0.0 T 2 -160.1690122 0.105566E-02 0.880E-02 0.05 1.0 T 3 -160.1678437 0.116851E-02 0.116E-01 0.01 1.0 T 4 -160.1700101 -0.216640E-02 0.368E-02 0.03 1.0 T 5 -160.1700935 -0.833959E-04 0.134E-02 0.02 1.0 T 6 -160.1700966 -0.310508E-05 0.417E-03 0.02 2.5 T 7 -160.1700978 -0.123175E-05 0.214E-03 0.02 4.9 T 8 -160.1700979 -0.976268E-07 0.118E-03 0.02 8.8 T 9 -160.1700979 0.395127E-08 0.586E-04 0.02 17.8 T 10 -160.1700980 -0.309461E-07 0.311E-04 0.02 33.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -158.2422776 Eh change -0.1850789E-04 Eh gradient norm : 0.0061109 Eh/α predicted -0.3302714E-04 ( 78.45%) displ. norm : 0.1237220 α lambda -0.9610926E-04 maximum displ.: 0.0485243 α in ANC's #9, #5, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -160.1702472 -0.160170E+03 0.409E-02 0.02 0.0 T 2 -160.1702322 0.149986E-04 0.639E-02 0.02 1.0 T 3 -160.1702202 0.119275E-04 0.200E-02 0.03 1.0 T 4 -160.1691794 0.104083E-02 0.791E-02 0.00 1.0 T 5 -160.1702270 -0.104765E-02 0.184E-02 0.03 1.0 T 6 -160.1702540 -0.269062E-04 0.319E-03 0.02 3.3 T 7 -160.1702541 -0.168813E-06 0.134E-03 0.02 7.8 T 8 -160.1702541 -0.264658E-07 0.839E-04 0.02 12.4 T 9 -160.1702542 -0.132385E-07 0.382E-04 0.02 27.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -158.2423063 Eh change -0.2866244E-04 Eh gradient norm : 0.0049849 Eh/α predicted -0.4879056E-04 ( 70.22%) displ. norm : 0.0343415 α lambda -0.5269772E-04 maximum displ.: 0.0096994 α in ANC's #14, #18, #35, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -160.1696657 -0.160170E+03 0.134E-02 0.03 0.0 T 2 -160.1692165 0.449198E-03 0.540E-02 0.01 1.0 T 3 -160.1696037 -0.387205E-03 0.222E-02 0.03 1.0 T 4 -160.1696648 -0.611147E-04 0.939E-03 0.02 1.1 T 5 -160.1696754 -0.105959E-04 0.515E-03 0.02 2.0 T 6 -160.1696757 -0.288359E-06 0.203E-03 0.02 5.1 T 7 -160.1696759 -0.182785E-06 0.663E-04 0.02 15.7 T 8 -160.1696759 -0.166152E-07 0.331E-04 0.02 31.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -158.2423439 Eh change -0.3758539E-04 Eh gradient norm : 0.0020405 Eh/α predicted -0.2638583E-04 ( -29.80%) displ. norm : 0.0820556 α lambda -0.4133713E-04 maximum displ.: 0.0408696 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -160.1689401 -0.160169E+03 0.170E-02 0.03 0.0 T 2 -160.1681415 0.798643E-03 0.720E-02 0.01 1.0 T 3 -160.1688322 -0.690698E-03 0.286E-02 0.03 1.0 T 4 -160.1689479 -0.115665E-03 0.926E-03 0.02 1.1 T 5 -160.1689559 -0.801663E-05 0.684E-03 0.02 1.5 T 6 -160.1689567 -0.842702E-06 0.184E-03 0.02 5.7 T 7 -160.1689568 -0.107490E-06 0.809E-04 0.02 12.9 T 8 -160.1689568 -0.158408E-07 0.393E-04 0.02 26.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -158.2423749 Eh change -0.3104401E-04 Eh gradient norm : 0.0011093 Eh/α predicted -0.2080909E-04 ( -32.97%) displ. norm : 0.2371307 α lambda -0.4341996E-04 maximum displ.: 0.1191912 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -160.1679741 -0.160168E+03 0.359E-02 0.03 0.0 T 2 -160.1662359 0.173822E-02 0.111E-01 0.00 1.0 T 3 -160.1672241 -0.988240E-03 0.697E-02 0.04 1.0 T 4 -160.1679708 -0.746653E-03 0.224E-02 0.02 1.0 T 5 -160.1680175 -0.467372E-04 0.156E-02 0.03 1.0 T 6 -160.1680214 -0.388497E-05 0.310E-03 0.02 3.4 T 7 -160.1680216 -0.215102E-06 0.133E-03 0.02 7.8 T 8 -160.1680216 -0.262240E-07 0.574E-04 0.02 18.2 T 9 -160.1680217 -0.161600E-07 0.356E-04 0.02 29.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.041 sec * total energy : -158.2424238 Eh change -0.4886282E-04 Eh gradient norm : 0.0032497 Eh/α predicted -0.2225310E-04 ( -54.46%) displ. norm : 0.1959591 α lambda -0.4799956E-04 maximum displ.: 0.0996639 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -160.1679092 -0.160168E+03 0.276E-02 0.03 0.0 T 2 -160.1673706 0.538565E-03 0.649E-02 0.01 1.0 T 3 -160.1672248 0.145797E-03 0.645E-02 0.04 1.0 T 4 -160.1679008 -0.675925E-03 0.162E-02 0.02 1.0 T 5 -160.1679184 -0.176504E-04 0.126E-02 0.03 1.0 T 6 -160.1679248 -0.635230E-05 0.186E-03 0.02 5.6 T 7 -160.1679249 -0.107658E-06 0.813E-04 0.02 12.8 T 8 -160.1679249 -0.766067E-08 0.358E-04 0.02 29.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -158.2424670 Eh change -0.4316712E-04 Eh gradient norm : 0.0030007 Eh/α predicted -0.2492184E-04 ( -42.27%) displ. norm : 0.3393364 α lambda -0.8202139E-04 maximum displ.: 0.1752720 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -160.1680291 -0.160168E+03 0.453E-02 0.03 0.0 T 2 -160.1669242 0.110491E-02 0.952E-02 0.00 1.0 T 3 -160.1662465 0.677743E-03 0.104E-01 0.06 1.0 T 4 -160.1679924 -0.174590E-02 0.280E-02 0.02 1.0 T 5 -160.1680443 -0.519324E-04 0.207E-02 0.03 1.0 T 6 -160.1680632 -0.188792E-04 0.326E-03 0.03 3.2 T 7 -160.1680635 -0.324908E-06 0.141E-03 0.03 7.4 T 8 -160.1680636 -0.264104E-07 0.641E-04 0.03 16.3 T 9 -160.1680636 -0.342749E-08 0.491E-04 0.03 21.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2425347 Eh change -0.6770293E-04 Eh gradient norm : 0.0019573 Eh/α predicted -0.4573664E-04 ( -32.45%) displ. norm : 0.5507538 α lambda -0.7138172E-04 maximum displ.: 0.2916460 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -160.1678182 -0.160168E+03 0.770E-02 0.03 0.0 T 2 -160.1601585 0.765973E-02 0.229E-01 0.03 1.0 T 3 -160.1644207 -0.426218E-02 0.148E-01 0.07 1.0 T 4 -160.1679084 -0.348775E-02 0.358E-02 0.02 1.0 T 5 -160.1679118 -0.337873E-05 0.319E-02 0.03 1.0 T 6 -160.1679610 -0.492176E-04 0.544E-03 0.03 1.9 T 7 -160.1679619 -0.908761E-06 0.241E-03 0.03 4.3 T 8 -160.1679620 -0.692811E-07 0.106E-03 0.03 9.8 T 9 -160.1679620 -0.440312E-08 0.797E-04 0.03 13.1 T 10 -160.1679620 -0.943612E-08 0.539E-04 0.03 19.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -158.2426089 Eh change -0.7425201E-04 Eh gradient norm : 0.0017645 Eh/α predicted -0.4050511E-04 ( -45.45%) displ. norm : 0.3076451 α lambda -0.3708139E-04 maximum displ.: 0.1679291 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -160.1687900 -0.160169E+03 0.420E-02 0.03 0.0 T 2 -160.1654736 0.331635E-02 0.147E-01 0.01 1.0 T 3 -160.1680297 -0.255601E-02 0.724E-02 0.05 1.0 T 4 -160.1688198 -0.790169E-03 0.221E-02 0.02 1.0 T 5 -160.1688332 -0.133360E-04 0.189E-02 0.03 1.0 T 6 -160.1688429 -0.970052E-05 0.346E-03 0.03 3.0 T 7 -160.1688432 -0.337668E-06 0.152E-03 0.03 6.8 T 8 -160.1688432 -0.241396E-07 0.721E-04 0.03 14.5 T 9 -160.1688432 -0.526305E-08 0.468E-04 0.03 22.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2426550 Eh change -0.4611739E-04 Eh gradient norm : 0.0014356 Eh/α predicted -0.1932081E-04 ( -58.11%) displ. norm : 0.3484469 α lambda -0.5048675E-04 maximum displ.: 0.1914297 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -160.1692353 -0.160169E+03 0.564E-02 0.04 0.0 T 2 -160.1573795 0.118558E-01 0.271E-01 0.04 1.0 T 3 -160.1686506 -0.112711E-01 0.744E-02 0.05 1.0 T 4 -160.1693835 -0.732843E-03 0.234E-02 0.03 1.0 T 5 -160.1693907 -0.723806E-05 0.198E-02 0.03 1.0 T 6 -160.1693993 -0.860891E-05 0.423E-03 0.03 2.5 T 7 -160.1693999 -0.560351E-06 0.193E-03 0.03 5.4 T 8 -160.1693999 -0.318450E-07 0.885E-04 0.03 11.8 T 9 -160.1693999 -0.420172E-08 0.548E-04 0.03 19.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2427132 Eh change -0.5820670E-04 Eh gradient norm : 0.0013041 Eh/α predicted -0.2660805E-04 ( -54.29%) displ. norm : 0.3469388 α lambda -0.4326257E-04 maximum displ.: 0.1937068 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -160.1685391 -0.160169E+03 0.501E-02 0.04 0.0 T 2 -160.1581631 0.103760E-01 0.251E-01 0.04 1.0 T 3 -160.1684870 -0.103239E-01 0.420E-02 0.04 1.0 T 4 -160.1686209 -0.133920E-03 0.309E-02 0.02 1.0 T 5 -160.1686736 -0.526294E-04 0.188E-02 0.03 1.0 T 6 -160.1686804 -0.682186E-05 0.412E-03 0.03 2.5 T 7 -160.1686811 -0.692269E-06 0.172E-03 0.03 6.1 T 8 -160.1686811 -0.416449E-07 0.101E-03 0.03 10.3 T 9 -160.1686811 -0.591552E-08 0.525E-04 0.03 19.8 T 10 -160.1686811 -0.104839E-07 0.334E-04 0.03 31.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.041 sec * total energy : -158.2427560 Eh change -0.4277804E-04 Eh gradient norm : 0.0014240 Eh/α predicted -0.2278956E-04 ( -46.73%) displ. norm : 0.2017621 α lambda -0.2308742E-04 maximum displ.: 0.1152456 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -160.1691423 -0.160169E+03 0.374E-02 0.03 0.0 T 2 -160.1628792 0.626308E-02 0.195E-01 0.02 1.0 T 3 -160.1689850 -0.610581E-02 0.446E-02 0.04 1.0 T 4 -160.1692170 -0.232016E-03 0.153E-02 0.03 1.0 T 5 -160.1692187 -0.165854E-05 0.120E-02 0.03 1.0 T 6 -160.1692203 -0.157643E-05 0.294E-03 0.03 3.5 T 7 -160.1692206 -0.366869E-06 0.136E-03 0.03 7.7 T 8 -160.1692206 -0.982334E-08 0.643E-04 0.03 16.2 T 9 -160.1692206 0.363457E-08 0.420E-04 0.03 24.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.041 sec * total energy : -158.2427795 Eh change -0.2349217E-04 Eh gradient norm : 0.0011361 Eh/α predicted -0.1175326E-04 ( -49.97%) displ. norm : 0.1397971 α lambda -0.1640983E-04 maximum displ.: 0.0797725 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -160.1691427 -0.160169E+03 0.205E-02 0.03 0.0 T 2 -160.1680419 0.110075E-02 0.816E-02 0.01 1.0 T 3 -160.1691327 -0.109079E-02 0.160E-02 0.03 1.0 T 4 -160.1691491 -0.163609E-04 0.136E-02 0.03 1.0 T 5 -160.1691575 -0.841560E-05 0.418E-03 0.03 2.5 T 6 -160.1691582 -0.691989E-06 0.226E-03 0.03 4.6 T 7 -160.1691584 -0.188269E-06 0.411E-04 0.03 25.4 T 8 -160.1691583 0.174549E-08 0.355E-04 0.03 29.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -158.2427983 Eh change -0.1874734E-04 Eh gradient norm : 0.0006911 Eh/α predicted -0.8280321E-05 ( -55.83%) displ. norm : 0.1614961 α lambda -0.2009376E-04 maximum displ.: 0.0866355 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -160.1688625 -0.160169E+03 0.247E-02 0.03 0.0 T 2 -160.1687338 0.128702E-03 0.317E-02 0.02 1.0 T 3 -160.1682542 0.479601E-03 0.604E-02 0.05 1.0 T 4 -160.1688573 -0.603122E-03 0.177E-02 0.03 1.0 T 5 -160.1688659 -0.855381E-05 0.506E-03 0.03 2.1 T 6 -160.1688666 -0.709445E-06 0.229E-03 0.03 4.6 T 7 -160.1688666 0.175822E-08 0.725E-04 0.03 14.4 T 8 -160.1688666 -0.322055E-07 0.646E-04 0.03 16.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428176 Eh change -0.1935465E-04 Eh gradient norm : 0.0009221 Eh/α predicted -0.1016398E-04 ( -47.49%) displ. norm : 0.1647848 α lambda 0.5173466E-05 maximum displ.: 0.0885073 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -160.1682917 -0.160168E+03 0.252E-02 0.03 0.0 T 2 -160.1681921 0.996654E-04 0.291E-02 0.02 1.0 T 3 -160.1675424 0.649702E-03 0.666E-02 0.05 1.0 T 4 -160.1682840 -0.741650E-03 0.185E-02 0.03 1.0 T 5 -160.1682949 -0.108828E-04 0.479E-03 0.03 2.2 T 6 -160.1682956 -0.719269E-06 0.233E-03 0.03 4.5 T 7 -160.1682956 0.327827E-08 0.712E-04 0.03 14.6 T 8 -160.1682957 -0.352016E-07 0.627E-04 0.03 16.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.040 sec * total energy : -158.2428147 Eh change 0.2887528E-05 Eh gradient norm : 0.0020744 Eh/α predicted 0.2615241E-05 ( -9.43%) displ. norm : 0.0346744 α lambda -0.1690835E-04 maximum displ.: 0.0117215 α in ANC's #23, #7, #17, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -160.1687324 -0.160169E+03 0.918E-03 0.03 0.0 T 2 -160.1684238 0.308655E-03 0.430E-02 0.04 1.0 T 3 -160.1687318 -0.308047E-03 0.773E-03 0.03 1.3 T 4 -160.1687363 -0.454607E-05 0.553E-03 0.03 1.9 T 5 -160.1687365 -0.198147E-06 0.262E-03 0.03 4.0 T 6 -160.1687370 -0.437071E-06 0.634E-04 0.03 16.4 T 7 -160.1687370 -0.957195E-08 0.305E-04 0.03 34.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -158.2428271 Eh change -0.1234081E-04 Eh gradient norm : 0.0010342 Eh/α predicted -0.8467709E-05 ( -31.38%) displ. norm : 0.0742581 α lambda -0.1379075E-04 maximum displ.: 0.0308311 α in ANC's #23, #17, #12, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -160.1691746 -0.160169E+03 0.173E-02 0.03 0.0 T 2 -160.1685567 0.617833E-03 0.615E-02 0.05 1.0 T 3 -160.1691478 -0.591107E-03 0.178E-02 0.02 1.0 T 4 -160.1691795 -0.316720E-04 0.123E-02 0.03 1.0 T 5 -160.1691831 -0.356807E-05 0.399E-03 0.03 2.6 T 6 -160.1691840 -0.978881E-06 0.904E-04 0.03 11.5 T 7 -160.1691841 -0.167102E-07 0.460E-04 0.03 22.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -158.2428383 Eh change -0.1119715E-04 Eh gradient norm : 0.0011724 Eh/α predicted -0.6913482E-05 ( -38.26%) displ. norm : 0.0541517 α lambda -0.6303967E-05 maximum displ.: 0.0314687 α in ANC's #1, #17, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -160.1693506 -0.160169E+03 0.104E-02 0.03 0.0 T 2 -160.1691061 0.244511E-03 0.387E-02 0.04 1.0 T 3 -160.1693426 -0.236478E-03 0.971E-03 0.03 1.1 T 4 -160.1693490 -0.637887E-05 0.955E-03 0.03 1.1 T 5 -160.1693535 -0.452174E-05 0.368E-03 0.03 2.8 T 6 -160.1693542 -0.730239E-06 0.468E-04 0.03 22.3 T 7 -160.1693543 -0.901213E-08 0.297E-04 0.03 35.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428463 Eh change -0.8074938E-05 Eh gradient norm : 0.0007409 Eh/α predicted -0.3158046E-05 ( -60.89%) displ. norm : 0.1342066 α lambda -0.1168419E-04 maximum displ.: 0.0775997 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -160.1692417 -0.160169E+03 0.238E-02 0.03 0.0 T 2 -160.1689886 0.253082E-03 0.423E-02 0.04 1.0 T 3 -160.1688356 0.152961E-03 0.500E-02 0.02 1.0 T 4 -160.1692196 -0.384018E-03 0.208E-02 0.03 1.0 T 5 -160.1692437 -0.240580E-04 0.955E-03 0.03 1.1 T 6 -160.1692464 -0.266947E-05 0.111E-03 0.03 9.4 T 7 -160.1692464 -0.809599E-07 0.488E-04 0.03 21.4 T 8 -160.1692464 -0.576253E-08 0.409E-04 0.03 25.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428588 Eh change -0.1240594E-04 Eh gradient norm : 0.0005674 Eh/α predicted -0.5892156E-05 ( -52.51%) displ. norm : 0.1248033 α lambda -0.6837037E-05 maximum displ.: 0.0742628 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -160.1691635 -0.160169E+03 0.217E-02 0.03 0.0 T 2 -160.1688289 0.334622E-03 0.474E-02 0.04 1.0 T 3 -160.1689367 -0.107797E-03 0.381E-02 0.02 1.0 T 4 -160.1691449 -0.208214E-03 0.170E-02 0.03 1.0 T 5 -160.1691690 -0.241070E-04 0.593E-03 0.03 1.8 T 6 -160.1691697 -0.670468E-06 0.167E-03 0.03 6.3 T 7 -160.1691697 -0.142776E-07 0.612E-04 0.03 17.0 T 8 -160.1691697 -0.199659E-07 0.537E-04 0.03 19.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428664 Eh change -0.7691943E-05 Eh gradient norm : 0.0008325 Eh/α predicted -0.3445773E-05 ( -55.20%) displ. norm : 0.1132922 α lambda -0.6308964E-05 maximum displ.: 0.0693677 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -160.1691438 -0.160169E+03 0.188E-02 0.03 0.0 T 2 -160.1691335 0.102430E-04 0.164E-02 0.03 1.0 T 3 -160.1689117 0.221841E-03 0.385E-02 0.04 1.0 T 4 -160.1690498 -0.138087E-03 0.259E-02 0.02 1.0 T 5 -160.1691425 -0.927381E-04 0.788E-03 0.03 1.3 T 6 -160.1691449 -0.240060E-05 0.110E-03 0.03 9.5 T 7 -160.1691450 -0.647247E-07 0.375E-04 0.03 27.8 T 8 -160.1691450 -0.302154E-08 0.368E-04 0.03 28.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.040 sec * total energy : -158.2428744 Eh change -0.7917543E-05 Eh gradient norm : 0.0007101 Eh/α predicted -0.3175613E-05 ( -59.89%) displ. norm : 0.1522700 α lambda -0.9034140E-05 maximum displ.: 0.0951043 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -160.1689748 -0.160169E+03 0.259E-02 0.03 0.0 T 2 -160.1679794 0.995415E-03 0.781E-02 0.01 1.0 T 3 -160.1687953 -0.815965E-03 0.366E-02 0.04 1.0 T 4 -160.1689849 -0.189522E-03 0.163E-02 0.03 1.0 T 5 -160.1689863 -0.146048E-05 0.823E-03 0.03 1.3 T 6 -160.1689883 -0.199328E-05 0.126E-03 0.03 8.3 T 7 -160.1689884 -0.692303E-07 0.557E-04 0.03 18.7 T 8 -160.1689884 -0.829831E-08 0.547E-04 0.03 19.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428851 Eh change -0.1071528E-04 Eh gradient norm : 0.0005008 Eh/α predicted -0.4567011E-05 ( -57.38%) displ. norm : 0.1790354 α lambda -0.8805830E-05 maximum displ.: 0.1126325 α in ANC's #1, #3, #7, ... * RMSD in coord.: 0.3553485 α energy gain -0.7141192E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001638082087337E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010061 0.010139 0.010312 0.010342 0.010418 0.010606 0.010814 0.010852 0.011234 0.011276 0.011465 Highest eigenvalues 2.129055 2.137930 2.168368 2.170213 2.175218 2.485008 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -160.1689430 -0.160169E+03 0.279E-02 0.03 0.0 T 2 -160.1686500 0.292961E-03 0.452E-02 0.02 1.0 T 3 -160.1682623 0.387688E-03 0.651E-02 0.05 1.0 T 4 -160.1689444 -0.682106E-03 0.181E-02 0.03 1.0 T 5 -160.1689462 -0.182167E-05 0.762E-03 0.03 1.4 T 6 -160.1689485 -0.224347E-05 0.151E-03 0.03 6.9 T 7 -160.1689486 -0.132267E-06 0.711E-04 0.03 14.7 T 8 -160.1689487 -0.405702E-07 0.536E-04 0.03 19.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428944 Eh change -0.9314377E-05 Eh gradient norm : 0.0005290 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0178610 α lambda -0.2639393E-05 maximum displ.: 0.0069691 α in ANC's #1, #6, #20, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -160.1693202 -0.160169E+03 0.500E-03 0.03 0.0 T 2 -160.1692837 0.364560E-04 0.151E-02 0.03 1.0 T 3 -160.1693114 -0.276363E-04 0.807E-03 0.03 1.3 T 4 -160.1693207 -0.929696E-05 0.306E-03 0.03 3.4 T 5 -160.1693207 -0.883104E-07 0.935E-04 0.03 11.1 T 6 -160.1693208 -0.196634E-07 0.445E-04 0.03 23.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.041 sec * total energy : -158.2428966 Eh change -0.2203498E-05 Eh gradient norm : 0.0005156 Eh/α predicted -0.1324937E-05 ( -39.87%) displ. norm : 0.0425618 α lambda -0.4217461E-05 maximum displ.: 0.0175298 α in ANC's #1, #6, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0292447 Eh -18.3514 kcal/mol total RMSD : 0.8967663 a0 0.4745 Å total power (kW/mol): -1.1291480 (step) -6.2926 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.202 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.566 sec ( 4.638%) ANC generation ... 0 min, 0.034 sec ( 0.278%) coordinate transformation ... 0 min, 0.004 sec ( 0.035%) single point calculation ... 0 min, 11.438 sec ( 93.740%) optimization log ... 0 min, 0.033 sec ( 0.270%) hessian update ... 0 min, 0.006 sec ( 0.048%) rational function ... 0 min, 0.027 sec ( 0.224%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -1.63412670480031 1.07566826162854 5.35342201972982 Mo -2.97527791464212 2.51792546641239 5.43520350194492 N -4.27213703205163 1.85964925079994 6.71989077105367 C -3.90233423764327 1.66578274956398 8.10374678952567 C -2.38089496884349 1.56564617156193 8.19669363939978 N -1.76643733176233 2.58576501703957 7.33524218819627 C -0.37601097295298 2.24319222999271 7.02539367049557 C -0.37745736451453 1.06720638353238 6.05625142019942 C -1.78912606724120 3.90532080622526 7.97391503020826 C -1.96106523797846 4.90652486988523 6.83468606199079 N -3.07873343641202 4.40111998817688 6.07096920492395 H 0.47670764645290 1.13734273987116 5.36006046405433 H -0.25662898029289 0.11663752923728 6.60360396653195 H 0.08606493545876 3.11406975561319 6.55555327592607 H 0.17882137815371 2.00371998324744 7.94216842206182 H -2.15167837410244 5.91089366449685 7.23157412851503 H -1.04554346480701 4.96738706431982 6.22685696845684 H -2.66398021407139 3.98098380605634 8.62381275575258 H -0.88398809596311 4.08326451428193 8.56466324726389 H -4.33838209053623 0.74181324419217 8.50604170062527 H -4.28612632012156 2.50592923507716 8.71036369268442 H -2.09825926589430 0.58133705207696 7.82065858298562 H -2.03490866479260 1.67265979843694 9.23275896530673 C -3.74534672877590 -6.04936000112314 2.37869076190366 C -2.93451999364706 -4.80147633570746 2.56809078656546 O -1.73531187088786 -4.82905229701437 2.77537642124837 C -3.67896290911905 -3.51407626089653 2.53820377366479 C -4.94594003620565 -3.37769503303232 1.96108758680042 C -5.58808133246811 -2.15255754103552 2.00651858208583 C -4.98503258614989 -1.08209076247660 2.63123661540843 F -5.67440272180126 0.08270577435024 2.68128246466649 C -3.70739781240308 -1.16862150307272 3.22047123948110 C -3.11718188599911 -0.04987632381314 3.92025661637247 O -3.62264354411461 1.09777267495926 3.89180154061817 C -1.82092469170470 -0.16595440988045 4.65742222293567 C -3.07925060243241 -2.41882472470035 3.14123043562097 C -5.58311176686260 10.89003276985534 0.81502279964731 C -4.70614274995053 9.78264124554471 1.33429903197348 O -3.66691488983817 9.47611124606083 0.77424307451254 C -5.15797488805306 9.07663541456828 2.55805297557252 C -6.33443139361029 9.40577611866770 3.25006003185614 C -6.67970489847140 8.69556576473149 4.38621035909083 C -5.87639878947338 7.66951689097226 4.83894928788071 F -6.27719307058841 7.02389687855997 5.96453216513980 C -4.68803361415796 7.30001407841446 4.18087178986337 C -3.77872719676111 6.22887057207011 4.57301107458260 O -2.75958543808566 5.99061484256217 3.91158885944510 C -4.07903490154978 5.40777628331752 5.82656272308591 C -4.37077093225820 8.04030581769346 3.03506030496812 C -8.20634052422104 -5.37371508530592 3.96367479821073 C -7.09171287203951 -4.52094155813543 4.50762788128747 O -5.96330317883390 -4.96569569695540 4.64713702352734 C -7.41932971749592 -3.12043668896280 4.85681674258688 C -8.71783376281444 -2.59227334993885 4.77824740071794 C -8.93941231907996 -1.27078196927605 5.11585504591747 C -7.89002893502318 -0.46864722904493 5.52072404332128 F -8.18704323820685 0.81706692819692 5.83861785459411 C -6.57277585803760 -0.94766178499983 5.60727914189232 C -5.38998271056399 -0.16784377283238 5.98541895878975 O -4.26795526998937 -0.66999027414920 5.95337923384726 C -5.55057993225125 1.29674388849078 6.39218503345134 C -6.38619933856977 -2.29225309029437 5.27034895013420 H -3.12058855800097 -6.92221678397118 2.55043523437965 H -4.57360744247658 -6.03580496672549 3.08477503463741 H -4.14457868639482 -6.08749378647186 1.36802352540447 H -5.42518368952565 -4.20878601751517 1.47333697094998 H -6.56554068482216 -2.01633319403313 1.57005446535034 H -1.00053512650936 -0.36173929013885 3.93949947306043 H -1.85790771031661 -1.01153635962643 5.36140807196274 H -2.10056524322640 -2.55816502789979 3.57247590811977 H -5.67708817045731 11.67157809488458 1.56541846558838 H -6.57359415605330 10.50367041339300 0.58664714100442 H -5.13993389551204 11.30613499982609 -0.08629941052708 H -6.97456563154829 10.20293259560361 2.91428201157537 H -7.57842867210393 8.92941470213500 4.93591319813904 H -4.14415131239819 6.10577151395838 6.67607211971131 H -5.06793472315129 4.95067359648171 5.72225856745676 H -3.46505635489043 7.78544322311804 2.50289462029719 H -8.99028790949726 -5.47660894994971 4.71061299590213 H -7.82009760625377 -6.35903030646949 3.71482650864980 H -8.63130037350667 -4.91284410435644 3.07538846035980 H -9.54879942341455 -3.19943293671701 4.46324001169667 H -9.92832654793177 -0.84142954584712 5.06690858496230 H -6.26112966468534 1.37100536285537 7.22816368734304 H -5.97745616253151 1.83164934103725 5.53706862454361 H -5.38491280430144 -2.69548617528960 5.32859140928926 N -1.44497713432693 3.50369938925225 3.82648804821234 H -1.86396150416354 4.44315361834169 3.82147285220231 H -1.59233557965375 3.10717907110882 2.90260524494814 H -0.44272580608667 3.60143573408814 3.95593606471595 N -4.27255417192251 3.20928831779747 4.27797766639242 N -5.04640057238397 3.59599939309570 3.56189034255689 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9712 N1-C8=1.4399 N1-C35=1.4356 Mo2-N1=1.9712 Mo2-N3=1.9405 Mo2-N6=2.2530 Mo2-N11=1.9903 Mo2-O34=2.1950 Mo2-N87=2.4293 Mo2-N91=1.8709 N3-Mo2=1.9405 N3-C4=1.4455 N3-C61=1.4348 C4-N3=1.4455 C4-C5=1.5276 C4-H20=1.0980 C4-H21=1.1050 C5-C4=1.5276 C5-N6=1.4698 C5-H22=1.0909 C5-H23=1.0975 N6-Mo2=2.2530 N6-C5=1.4698 N6-C7=1.4651 N6-C9=1.4662 C7-N6=1.4651 C7-C8=1.5239 C7-H14=1.0921 C7-H15=1.0980 C8-N1=1.4399 C8-C7=1.5239 C8-H12=1.1042 C8-H13=1.1035 C9-N6=1.4662 C9-C10=1.5264 C9-H18=1.0925 C9-H19=1.0954 C10-C9=1.5264 C10-N11=1.4449 C10-H16=1.0966 C10-H17=1.1006 N11-Mo2=1.9903 N11-C10=1.4449 N11-C48=1.4400 H12-C8=1.1042 H13-C8=1.1035 H14-C7=1.0921 H15-C7=1.0980 H16-C10=1.0966 H17-C10=1.1006 H18-C9=1.0925 H19-C9=1.0954 H20-C4=1.0980 H21-C4=1.1050 H22-C5=1.0909 H23-C5=1.0975 C24-C25=1.5002 C24-H63=1.0871 C24-H64=1.0885 C24-H65=1.0873 C25-C24=1.5002 C25-O26=1.2173 C25-C27=1.4874 O26-C25=1.2173 C27-C25=1.4874 C27-C28=1.3989 C27-C36=1.3867 C28-C27=1.3989 C28-C29=1.3840 C28-H66=1.0762 C29-C28=1.3840 C29-C30=1.3783 C29-H67=1.0791 C30-C29=1.3783 C30-F31=1.3544 C30-C32=1.4096 F31-C30=1.3544 C32-C30=1.4096 C32-C33=1.4456 C32-C36=1.4014 C33-C32=1.4456 C33-O34=1.2544 C33-C35=1.4957 O34-Mo2=2.1950 O34-C33=1.2544 C35-N1=1.4356 C35-C33=1.4957 C35-H68=1.1076 C35-H69=1.1009 C36-C27=1.3867 C36-C32=1.4014 C36-H70=1.0785 C37-C38=1.5050 C37-H71=1.0875 C37-H72=1.0874 C37-H73=1.0872 C38-C37=1.5050 C38-O39=1.2197 C38-C40=1.4833 O39-C38=1.2197 C40-C38=1.4833 C40-C41=1.4040 C40-C49=1.3861 C41-C40=1.4040 C41-C42=1.3836 C41-H74=1.0761 C42-C41=1.3836 C42-C43=1.3795 C42-H75=1.0791 C43-C42=1.3795 C43-F44=1.3581 C43-C45=1.4078 F44-C43=1.3581 C45-C43=1.4078 C45-C46=1.4588 C45-C49=1.4006 C46-C45=1.4588 C46-O47=1.2381 C46-C48=1.5283 O47-C46=1.2381 C48-N11=1.4400 C48-C46=1.5283 C48-H76=1.1014 C48-H77=1.0944 C49-C40=1.3861 C49-C45=1.4006 C49-H78=1.0810 C50-C51=1.5052 C50-H79=1.0877 C50-H80=1.0872 C50-H81=1.0872 C51-C50=1.5052 C51-O52=1.2209 C51-C53=1.4801 O52-C51=1.2209 C53-C51=1.4801 C53-C54=1.4040 C53-C62=1.3872 C54-C53=1.4040 C54-C55=1.3818 C54-H82=1.0763 C55-C54=1.3818 C55-C56=1.3815 C55-H83=1.0792 C56-C55=1.3815 C56-F57=1.3573 C56-C58=1.4043 F57-C56=1.3573 C58-C56=1.4043 C58-C59=1.4663 C58-C62=1.3987 C59-C58=1.4663 C59-O60=1.2297 C59-C61=1.5285 O60-C59=1.2297 C61-N3=1.4348 C61-C59=1.5285 C61-H84=1.0997 C61-H85=1.0952 C62-C53=1.3872 C62-C58=1.3987 C62-H86=1.0810 H63-C24=1.0871 H64-C24=1.0885 H65-C24=1.0873 H66-C28=1.0762 H67-C29=1.0791 H68-C35=1.1076 H69-C35=1.1009 H70-C36=1.0785 H71-C37=1.0875 H72-C37=1.0874 H73-C37=1.0872 H74-C41=1.0761 H75-C42=1.0791 H76-C48=1.1014 H77-C48=1.0944 H78-C49=1.0810 H79-C50=1.0877 H80-C50=1.0872 H81-C50=1.0872 H82-C54=1.0763 H83-C55=1.0792 H84-C61=1.0997 H85-C61=1.0952 H86-C62=1.0810 N87-Mo2=2.4293 N87-H88=1.0287 N87-H89=1.0161 N87-H90=1.0153 H88-N87=1.0287 H89-N87=1.0161 H90-N87=1.0153 N91-Mo2=1.8709 N91-N92=1.1230 N92-N91=1.1230 C H Rav=1.0908 sigma=0.0091 Rmin=1.0761 Rmax=1.1076 36 C C Rav=1.4406 sigma=0.0554 Rmin=1.3783 Rmax=1.5285 33 N H Rav=1.0200 sigma=0.0061 Rmin=1.0153 Rmax=1.0287 3 N C Rav=1.4491 sigma=0.0132 Rmin=1.4348 Rmax=1.4698 9 N N Rav=1.1230 sigma=0.0000 Rmin=1.1230 Rmax=1.1230 1 O C Rav=1.2300 sigma=0.0130 Rmin=1.2173 Rmax=1.2544 6 F C Rav=1.3566 sigma=0.0016 Rmin=1.3544 Rmax=1.3581 3 Mo N Rav=2.0759 sigma=0.1979 Rmin=1.8709 Rmax=2.4293 6 Mo O Rav=2.1950 sigma=0.0000 Rmin=2.1950 Rmax=2.1950 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.30 C35-N1-Mo2=124.36 C35-N1-C8=110.19 N3-Mo2-N1=103.53 N6-Mo2-N1= 72.06 N6-Mo2-N3= 79.07 N11-Mo2-N1=137.81 N11-Mo2-N3= 94.29 N11-Mo2-N6= 74.34 O34-Mo2-N1= 72.43 O34-Mo2-N3= 92.80 O34-Mo2-N6=140.42 O34-Mo2-N11=145.23 N87-Mo2-N1= 80.84 N87-Mo2-N3=175.60 N87-Mo2-N6=102.02 N87-Mo2-N11= 81.97 N87-Mo2-O34= 89.01 N91-Mo2-N1=135.77 N91-Mo2-N3= 94.10 N91-Mo2-N6=151.95 N91-Mo2-N11= 79.16 N91-Mo2-O34= 66.40 N91-Mo2-N87= 82.95 C4-N3-Mo2=120.55 C61-N3-Mo2=125.26 C61-N3-C4=113.20 C5-C4-N3=108.78 H20-C4-N3=111.22 H20-C4-C5=108.55 H21-C4-N3=109.56 H21-C4-C5=111.24 H21-C4-H20=107.50 N6-C5-C4=109.59 H22-C5-C4=107.23 H22-C5-N6=108.41 H23-C5-C4=111.41 H23-C5-N6=110.72 H23-C5-H22=109.37 C5-N6-Mo2=104.42 C7-N6-Mo2=108.89 C7-N6-C5=111.00 C9-N6-Mo2=112.72 C9-N6-C5=111.28 C9-N6-C7=108.50 C8-C7-N6=108.30 H14-C7-N6=107.82 H14-C7-C8=110.01 H15-C7-N6=110.73 H15-C7-C8=111.29 H15-C7-H14=108.62 C7-C8-N1=107.86 H12-C8-N1=111.53 H12-C8-C7=110.56 H13-C8-N1=110.04 H13-C8-C7=110.44 H13-C8-H12=106.42 C10-C9-N6=105.48 H18-C9-N6=109.50 H18-C9-C10=107.96 H19-C9-N6=111.61 H19-C9-C10=112.89 H19-C9-H18=109.25 N11-C10-C9=104.61 H16-C10-C9=110.50 H16-C10-N11=112.16 H17-C10-C9=110.78 H17-C10-N11=111.77 H17-C10-H16=107.09 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=261.09 N3-Mo2-N1-C35= 76.20 N6-Mo2-N1-C8=334.66 N6-Mo2-N1-C35=149.77 N11-Mo2-N1-C8= 13.42 N11-Mo2-N1-C35=188.53 O34-Mo2-N1-C8=172.43 O34-Mo2-N1-C35=347.54 N87-Mo2-N1-C8= 80.56 N87-Mo2-N1-C35=255.67 N91-Mo2-N1-C8=150.45 N91-Mo2-N1-C35=325.56 C4-N3-Mo2-N1= 65.18 C4-N3-Mo2-N6=356.85 C4-N3-Mo2-N11=283.72 C4-N3-Mo2-O34=137.78 C4-N3-Mo2-N87=252.01 C4-N3-Mo2-N91=204.30 C61-N3-Mo2-N1=257.29 C61-N3-Mo2-N6=188.95 C61-N3-Mo2-N11=115.82 C61-N3-Mo2-O34=329.89 C61-N3-Mo2-N87= 84.12 C61-N3-Mo2-N91= 36.41 C5-C4-N3-Mo2=340.11 C5-C4-N3-C61=149.37 H20-C4-N3-Mo2=220.61 H20-C4-N3-C61= 29.87 H21-C4-N3-Mo2=101.91 H21-C4-N3-C61=271.17 N6-C5-C4-N3= 42.74 N6-C5-C4-H20=163.89 N6-C5-C4-H21=281.98 H22-C5-C4-N3=285.26 H22-C5-C4-H20= 46.42 H22-C5-C4-H21=164.50 H23-C5-C4-N3=165.62 H23-C5-C4-H20=286.77 H23-C5-C4-H21= 44.86 C5-N6-Mo2-N1=277.63 C5-N6-Mo2-N3= 25.87 C5-N6-Mo2-N11=123.52 C5-N6-Mo2-O34=304.80 C5-N6-Mo2-N87=201.52 C5-N6-Mo2-N91=103.89 C7-N6-Mo2-N1= 36.26 C7-N6-Mo2-N3=144.50 C7-N6-Mo2-N11=242.15 C7-N6-Mo2-O34= 63.43 C7-N6-Mo2-N87=320.15 C7-N6-Mo2-N91=222.52 C9-N6-Mo2-N1=156.71 C9-N6-Mo2-N3=264.95 C9-N6-Mo2-N11= 2.60 C9-N6-Mo2-O34=183.88 C9-N6-Mo2-N87= 80.60 C9-N6-Mo2-N91=342.97 Mo2-N6-C5-C4=316.99 Mo2-N6-C5-H22= 73.72 Mo2-N6-C5-H23=193.70 C7-N6-C5-C4=199.81 C7-N6-C5-H22=316.54 C7-N6-C5-H23= 76.52 C9-N6-C5-C4= 78.86 C9-N6-C5-H22=195.60 C9-N6-C5-H23=315.58 C8-C7-N6-Mo2=317.45 C8-C7-N6-C5= 71.87 C8-C7-N6-C9=194.44 H14-C7-N6-Mo2= 76.46 H14-C7-N6-C5=190.88 H14-C7-N6-C9=313.44 H15-C7-N6-Mo2=195.16 H15-C7-N6-C5=309.58 H15-C7-N6-C9= 72.15 C7-C8-N1-Mo2= 8.81 C7-C8-N1-C35=193.11 H12-C8-N1-Mo2=247.22 H12-C8-N1-C35= 71.52 H13-C8-N1-Mo2=129.35 H13-C8-N1-C35=313.65 N1-C8-C7-N6= 24.43 N1-C8-C7-H14=266.82 N1-C8-C7-H15=146.38 H12-C8-C7-N6=146.62 H12-C8-C7-H14= 29.01 H12-C8-C7-H15=268.57 H13-C8-C7-N6=264.14 H13-C8-C7-H14=146.53 H13-C8-C7-H15= 26.09 C10-C9-N6-Mo2=330.44 C10-C9-N6-C5=213.51 C10-C9-N6-C7= 91.11 H18-C9-N6-Mo2= 86.39 H18-C9-N6-C5=329.46 H18-C9-N6-C7=207.06 H19-C9-N6-Mo2=207.48 H19-C9-N6-C5= 90.56 H19-C9-N6-C7=328.16 N11-C10-C9-N6= 49.92 N11-C10-C9-H18=292.92 N11-C10-C9-H19=172.06 H16-C10-C9-N6=170.83 H16-C10-C9-H18= 53.83 H16-C10-C9-H19=292.96 H17-C10-C9-N6=289.34 H17-C10-C9-H18=172.34 H17-C10-C9-H19= 51.47 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 146 : : # electrons 281 : : 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 -160.1693208 -0.160169E+03 0.203E-04 0.03 0.0 T 2 -160.1693207 0.193240E-07 0.536E-04 0.03 19.5 T 3 -160.1693207 0.187993E-07 0.487E-04 0.03 21.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8344976 -22.7078 ... ... ... ... 135 2.0000 -0.4003683 -10.8946 136 2.0000 -0.3983079 -10.8385 137 2.0000 -0.3823794 -10.4051 138 2.0000 -0.3553467 -9.6695 139 2.0000 -0.3443127 -9.3692 140 2.0000 -0.3312966 -9.0150 141 0.6377 -0.3019288 -8.2159 (HOMO) 142 0.3623 -0.3008547 -8.1867 (LUMO) 143 0.0000 -0.2913164 -7.9271 144 -0.2858307 -7.7778 145 -0.2839336 -7.7262 146 -0.2835172 -7.7149 ... ... ... 256 1.6431473 44.7123 ------------------------------------------------------------- HL-Gap 0.0010740 Eh 0.0292 eV Fermi-level -0.3090687 Eh -8.4102 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.305%) Dispersion ... 0 min, 0.002 sec ( 1.959%) classical contributions ... 0 min, 0.000 sec ( 0.196%) integral evaluation ... 0 min, 0.010 sec ( 11.068%) iterations ... 0 min, 0.037 sec ( 39.393%) molecular gradient ... 0 min, 0.041 sec ( 43.666%) printout ... 0 min, 0.001 sec ( 1.341%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.242896560418 Eh :: :: total w/o Gsasa/hb -158.202429898120 Eh :: :: gradient norm 0.000513484109 Eh/a0 :: :: HOMO-LUMO gap 0.029225686272 eV :: ::.................................................:: :: SCC energy -160.169320726794 Eh :: :: -> isotropic ES 0.292508914829 Eh :: :: -> anisotropic ES 0.000068111249 Eh :: :: -> anisotropic XC 0.060112955078 Eh :: :: -> dispersion -0.136769472899 Eh :: :: -> Gsolv -0.072928522119 Eh :: :: -> Gelec -0.032461859821 Eh :: :: -> Gsasa -0.044990542170 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.922412066333 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000411 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 52.31 min estimated wall time 4.36 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.04 11.88 19.23 20.35 25.28 28.05 eigval : 32.26 36.20 40.80 44.90 46.87 61.10 eigval : 68.53 73.74 75.39 78.74 90.18 93.54 eigval : 97.52 99.32 102.85 112.10 116.10 119.29 eigval : 125.96 138.86 147.70 149.65 158.56 163.99 eigval : 169.47 183.06 184.30 192.21 194.27 195.34 eigval : 202.35 207.32 211.49 230.00 235.66 240.82 eigval : 246.50 258.88 266.99 272.10 275.82 280.36 eigval : 282.36 283.54 288.41 301.22 314.27 323.44 eigval : 325.84 327.60 331.31 331.93 337.32 344.83 eigval : 358.25 370.03 377.57 383.09 389.21 399.16 eigval : 402.64 413.46 428.78 435.77 446.76 448.30 eigval : 454.53 457.52 458.65 460.97 465.72 469.48 eigval : 470.02 492.27 507.78 514.15 519.10 523.84 eigval : 525.64 529.35 532.94 540.29 551.50 558.78 eigval : 565.40 568.29 579.73 585.07 604.63 608.28 eigval : 612.71 631.24 642.17 645.76 649.03 660.25 eigval : 665.37 668.48 698.24 700.04 714.79 779.33 eigval : 782.09 796.74 803.24 807.04 808.89 812.77 eigval : 864.57 866.50 867.15 870.21 874.54 891.60 eigval : 897.39 898.49 898.54 901.36 904.44 915.57 eigval : 923.36 928.57 957.42 972.31 975.19 983.52 eigval : 984.15 986.81 990.36 995.86 1000.15 1007.21 eigval : 1008.56 1021.86 1037.90 1046.55 1051.97 1056.99 eigval : 1084.99 1090.34 1093.52 1093.95 1104.86 1106.10 eigval : 1114.16 1116.83 1119.24 1126.55 1141.41 1146.85 eigval : 1157.69 1164.14 1181.40 1183.56 1184.63 1185.81 eigval : 1189.86 1194.47 1199.93 1202.53 1209.33 1215.62 eigval : 1219.39 1222.06 1227.42 1228.80 1229.71 1235.03 eigval : 1237.29 1240.98 1247.00 1249.29 1253.47 1267.53 eigval : 1273.87 1277.11 1306.93 1313.43 1320.33 1326.64 eigval : 1335.01 1340.24 1342.60 1342.83 1343.25 1353.42 eigval : 1356.08 1356.62 1358.38 1375.32 1379.55 1388.29 eigval : 1425.07 1430.47 1435.77 1440.58 1442.07 1444.74 eigval : 1448.69 1449.38 1450.27 1451.38 1453.06 1453.68 eigval : 1454.75 1455.93 1464.02 1464.66 1476.43 1484.41 eigval : 1490.05 1505.44 1505.98 1514.95 1520.76 1523.88 eigval : 1533.92 1539.76 1556.10 1569.43 1597.10 1647.51 eigval : 1660.21 1685.50 2156.93 2760.82 2788.37 2792.23 eigval : 2837.95 2839.57 2844.81 2846.63 2865.20 2895.88 eigval : 2901.88 2906.01 2915.39 2924.85 2925.18 2930.75 eigval : 2970.73 2975.11 2994.38 3026.82 3027.85 3027.91 eigval : 3030.12 3031.83 3033.21 3052.20 3052.57 3053.79 eigval : 3088.33 3088.73 3100.02 3100.57 3101.29 3109.00 eigval : 3127.21 3129.20 3129.61 3168.46 3403.92 3413.75 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8344995 -22.7079 ... ... ... ... 129 2.0000 -0.4223259 -11.4921 130 2.0000 -0.4187522 -11.3948 131 2.0000 -0.4154817 -11.3058 132 2.0000 -0.4099071 -11.1541 133 2.0000 -0.4068507 -11.0710 134 2.0000 -0.4007307 -10.9044 135 2.0000 -0.4003680 -10.8946 136 2.0000 -0.3983072 -10.8385 137 2.0000 -0.3823789 -10.4051 138 2.0000 -0.3553468 -9.6695 139 2.0000 -0.3443119 -9.3692 140 2.0000 -0.3312960 -9.0150 141 0.6370 -0.3019266 -8.2158 (HOMO) 142 0.3630 -0.3008583 -8.1868 (LUMO) 143 0.0000 -0.2913148 -7.9271 144 -0.2858324 -7.7779 145 -0.2839350 -7.7263 146 -0.2835156 -7.7149 147 -0.2773964 -7.5483 148 -0.2576326 -7.0105 149 -0.2264748 -6.1627 150 -0.2256741 -6.1409 151 -0.2205359 -6.0011 152 -0.2135422 -5.8108 ... ... ... 256 1.6431477 44.7123 ------------------------------------------------------------- HL-Gap 0.0010683 Eh 0.0291 eV Fermi-level -0.3090687 Eh -8.4102 eV # Z covCN q C6AA α(0) 1 7 N 2.688 -0.276 27.136 7.737 2 42 Mo 6.312 0.524 362.510 39.160 3 7 N 2.678 -0.242 26.321 7.620 4 6 C 3.855 0.014 20.303 6.408 5 6 C 3.847 -0.018 20.857 6.496 6 7 N 3.525 -0.087 22.936 7.113 7 6 C 3.819 -0.017 20.863 6.500 8 6 C 3.817 0.015 20.312 6.414 9 6 C 3.803 -0.022 20.968 6.519 10 6 C 3.865 0.009 20.381 6.420 11 7 N 2.682 -0.271 27.000 7.717 12 1 H 0.923 0.038 2.471 2.458 13 1 H 0.923 0.041 2.437 2.441 14 1 H 0.924 0.073 2.058 2.244 15 1 H 0.923 0.070 2.082 2.256 16 1 H 0.924 0.052 2.295 2.369 17 1 H 0.923 0.048 2.347 2.396 18 1 H 0.924 0.085 1.923 2.169 19 1 H 0.924 0.075 2.034 2.231 20 1 H 0.923 0.053 2.286 2.365 21 1 H 0.922 0.047 2.354 2.399 22 1 H 0.924 0.093 1.853 2.129 23 1 H 0.924 0.069 2.093 2.263 24 6 C 3.754 -0.146 23.368 6.893 25 6 C 2.820 0.242 22.966 7.852 26 8 O 0.857 -0.411 21.897 6.274 27 6 C 2.966 -0.013 28.325 8.730 28 6 C 2.922 -0.033 28.816 8.803 29 6 C 2.913 -0.050 29.242 8.867 30 6 C 2.788 0.167 24.387 8.089 31 9 F 0.787 -0.235 11.605 4.024 32 6 C 2.961 -0.023 28.567 8.767 33 6 C 2.919 0.201 23.737 7.989 34 8 O 1.584 -0.331 19.591 5.973 35 6 C 3.826 0.012 20.360 6.421 36 6 C 2.934 -0.025 28.633 8.776 37 6 C 3.754 -0.144 23.331 6.888 38 6 C 2.819 0.234 23.109 7.877 39 8 O 0.857 -0.419 22.072 6.299 40 6 C 2.964 -0.021 28.525 8.760 41 6 C 2.922 -0.037 28.909 8.817 42 6 C 2.913 -0.046 29.147 8.853 43 6 C 2.784 0.155 24.621 8.128 44 9 F 0.786 -0.245 11.707 4.042 45 6 C 2.960 -0.044 29.092 8.847 46 6 C 2.821 0.206 23.631 7.965 47 8 O 0.857 -0.453 22.778 6.399 48 6 C 3.777 -0.002 20.643 6.473 49 6 C 2.940 -0.010 28.269 8.720 50 6 C 3.754 -0.144 23.336 6.888 51 6 C 2.820 0.234 23.106 7.876 52 8 O 0.857 -0.425 22.177 6.314 53 6 C 2.965 -0.023 28.564 8.766 54 6 C 2.922 -0.036 28.905 8.817 55 6 C 2.914 -0.046 29.141 8.852 56 6 C 2.785 0.159 24.551 8.116 57 9 F 0.786 -0.246 11.716 4.043 58 6 C 2.960 -0.038 28.936 8.823 59 6 C 2.822 0.209 23.573 7.955 60 8 O 0.858 -0.408 21.850 6.267 61 6 C 3.820 0.001 20.556 6.452 62 6 C 2.940 -0.011 28.281 8.722 63 1 H 0.925 0.069 2.098 2.265 64 1 H 0.925 0.094 1.838 2.120 65 1 H 0.925 0.082 1.958 2.188 66 1 H 0.926 0.070 2.081 2.256 67 1 H 0.926 0.066 2.130 2.282 68 1 H 0.922 0.045 2.386 2.415 69 1 H 0.923 0.069 2.097 2.265 70 1 H 0.926 0.067 2.113 2.273 71 1 H 0.925 0.082 1.962 2.190 72 1 H 0.925 0.080 1.974 2.197 73 1 H 0.925 0.069 2.091 2.261 74 1 H 0.926 0.076 2.024 2.225 75 1 H 0.926 0.074 2.046 2.237 76 1 H 0.923 0.058 2.223 2.332 77 1 H 0.924 0.069 2.091 2.261 78 1 H 0.926 0.073 2.048 2.238 79 1 H 0.925 0.081 1.968 2.194 80 1 H 0.925 0.071 2.077 2.254 81 1 H 0.925 0.081 1.969 2.195 82 1 H 0.926 0.075 2.031 2.229 83 1 H 0.926 0.071 2.073 2.252 84 1 H 0.923 0.050 2.314 2.379 85 1 H 0.924 0.076 2.024 2.225 86 1 H 0.926 0.070 2.080 2.255 87 7 N 3.227 -0.382 29.847 8.114 88 1 H 0.859 0.256 0.859 1.452 89 1 H 0.860 0.184 1.189 1.708 90 1 H 0.860 0.187 1.177 1.699 91 7 N 1.840 0.065 20.769 6.754 92 7 N 1.027 -0.161 23.884 7.007 Mol. C6AA /au·bohr⁶ : 106372.658331 Mol. C8AA /au·bohr⁸ : 2850167.354533 Mol. α(0) /au : 509.964581 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 3.262 -- 35 C 1.020 8 C 1.013 2 Mo 0.972 2 42 Mo 6.685 -- 3 N 1.065 1 N 0.972 11 N 0.967 91 N 0.966 34 O 0.512 6 N 0.461 92 N 0.390 87 N 0.368 33 C 0.104 3 7 N 3.352 -- 2 Mo 1.065 61 C 1.022 4 C 1.003 4 6 C 3.989 -- 3 N 1.003 5 C 0.988 20 H 0.960 21 H 0.942 5 6 C 3.965 -- 4 C 0.988 6 N 0.964 23 H 0.964 22 H 0.950 6 7 N 3.508 -- 7 C 0.973 9 C 0.972 5 C 0.964 2 Mo 0.461 7 6 C 3.968 -- 8 C 0.990 6 N 0.973 15 H 0.964 14 H 0.955 8 6 C 3.989 -- 1 N 1.013 7 C 0.990 13 H 0.956 12 H 0.953 9 6 C 3.964 -- 10 C 0.982 6 N 0.972 19 H 0.961 18 H 0.953 10 6 C 3.988 -- 11 N 1.009 9 C 0.982 16 H 0.960 17 H 0.938 11 7 N 3.288 -- 48 C 1.023 10 C 1.009 2 Mo 0.967 12 1 H 0.997 -- 8 C 0.953 13 1 H 0.997 -- 8 C 0.956 14 1 H 0.994 -- 7 C 0.955 15 1 H 0.994 -- 7 C 0.964 16 1 H 0.996 -- 10 C 0.960 17 1 H 0.997 -- 10 C 0.938 18 1 H 0.992 -- 9 C 0.953 19 1 H 0.993 -- 9 C 0.961 20 1 H 0.996 -- 4 C 0.960 21 1 H 0.996 -- 4 C 0.942 22 1 H 0.991 -- 5 C 0.950 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.990 -- 25 C 1.018 63 H 0.982 65 H 0.951 64 H 0.950 25 6 C 3.909 -- 26 O 1.790 27 C 1.021 24 C 1.018 26 8 O 2.020 -- 25 C 1.790 27 6 C 3.982 -- 36 C 1.428 28 C 1.345 25 C 1.021 28 6 C 3.901 -- 29 C 1.432 27 C 1.345 66 H 0.964 29 6 C 3.984 -- 28 C 1.432 30 C 1.422 67 H 0.965 30 6 C 3.828 -- 29 C 1.422 32 C 1.276 31 F 0.949 31 9 F 1.079 -- 30 C 0.949 32 6 C 3.959 -- 36 C 1.337 30 C 1.276 33 C 1.114 33 6 C 3.844 -- 34 O 1.459 32 C 1.114 35 C 0.984 2 Mo 0.104 34 8 O 2.247 -- 33 C 1.459 2 Mo 0.512 35 6 C 3.990 -- 1 N 1.020 33 C 0.984 68 H 0.928 69 H 0.928 36 6 C 3.937 -- 27 C 1.428 32 C 1.337 70 H 0.961 37 6 C 3.992 -- 38 C 1.012 73 H 0.983 72 H 0.957 71 H 0.956 38 6 C 3.895 -- 39 O 1.772 40 C 1.034 37 C 1.012 39 8 O 1.999 -- 38 C 1.772 40 6 C 3.969 -- 49 C 1.425 41 C 1.326 38 C 1.034 41 6 C 3.865 -- 42 C 1.436 40 C 1.326 74 H 0.964 42 6 C 3.985 -- 41 C 1.436 43 C 1.422 75 H 0.964 43 6 C 3.780 -- 42 C 1.422 45 C 1.279 44 F 0.941 44 9 F 1.060 -- 43 C 0.941 45 6 C 3.940 -- 49 C 1.354 43 C 1.279 46 C 1.096 46 6 C 3.808 -- 47 O 1.636 45 C 1.096 48 C 0.964 47 8 O 1.931 -- 46 C 1.636 48 6 C 3.988 -- 11 N 1.023 46 C 0.964 76 H 0.933 77 H 0.927 49 6 C 3.964 -- 40 C 1.425 45 C 1.354 78 H 0.960 50 6 C 3.992 -- 51 C 1.012 80 H 0.983 81 H 0.958 79 H 0.955 51 6 C 3.895 -- 52 O 1.760 53 C 1.040 50 C 1.012 52 8 O 1.995 -- 51 C 1.760 53 6 C 3.970 -- 62 C 1.418 54 C 1.327 51 C 1.040 54 6 C 3.888 -- 55 C 1.447 53 C 1.327 82 H 0.963 55 6 C 3.986 -- 54 C 1.447 56 C 1.410 83 H 0.964 56 6 C 3.795 -- 55 C 1.410 58 C 1.294 57 F 0.941 57 9 F 1.061 -- 56 C 0.941 58 6 C 3.958 -- 62 C 1.366 56 C 1.294 59 C 1.072 59 6 C 3.839 -- 60 O 1.679 58 C 1.072 61 C 0.955 60 8 O 2.000 -- 59 C 1.679 61 6 C 3.987 -- 3 N 1.022 59 C 0.955 84 H 0.945 85 H 0.921 62 6 C 3.971 -- 53 C 1.418 58 C 1.366 86 H 0.960 63 1 H 0.995 -- 24 C 0.982 64 1 H 0.991 -- 24 C 0.950 65 1 H 0.993 -- 24 C 0.951 66 1 H 0.995 -- 28 C 0.964 67 1 H 0.995 -- 29 C 0.965 68 1 H 0.987 -- 35 C 0.928 69 1 H 0.985 -- 35 C 0.928 70 1 H 0.995 -- 36 C 0.961 71 1 H 0.992 -- 37 C 0.956 72 1 H 0.992 -- 37 C 0.957 73 1 H 0.995 -- 37 C 0.983 74 1 H 0.994 -- 41 C 0.964 75 1 H 0.994 -- 42 C 0.964 76 1 H 0.989 -- 48 C 0.933 77 1 H 0.990 -- 48 C 0.927 78 1 H 0.995 -- 49 C 0.960 79 1 H 0.992 -- 50 C 0.955 80 1 H 0.995 -- 50 C 0.983 81 1 H 0.992 -- 50 C 0.958 82 1 H 0.994 -- 54 C 0.963 83 1 H 0.994 -- 55 C 0.964 84 1 H 0.993 -- 61 C 0.945 85 1 H 0.987 -- 61 C 0.921 86 1 H 0.995 -- 62 C 0.960 87 7 N 3.265 -- 90 H 0.949 89 H 0.945 88 H 0.865 2 Mo 0.368 88 1 H 0.934 -- 87 N 0.865 89 1 H 0.965 -- 87 N 0.945 90 1 H 0.965 -- 87 N 0.949 91 7 N 3.549 -- 92 N 2.437 2 Mo 0.966 92 7 N 2.954 -- 91 N 2.437 2 Mo 0.390 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.260 0.306 2.804 full: 0.218 0.419 2.906 7.483 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -5.175 21.884 -42.015 11.578 50.375 47.191 q+dip: 1.641 21.598 -48.232 10.066 54.389 46.591 full: -2.206 24.171 -49.305 8.971 54.936 51.512 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 818.6945317 center of mass at/Å : -4.3305007 1.8096112 4.6177750 moments of inertia/u·Å² : 0.6008488E+04 0.1724383E+05 0.1864998E+05 rotational constants/cm⁻¹ : 0.2805636E-02 0.9776039E-03 0.9038954E-03 * 81 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9711624 2 42 Mo 3 7 N 1.9405136 3 7 N 4 6 C 1.4454744 4 6 C 5 6 C 1.5275616 5 6 C 6 7 N 1.4697958 6 7 N 7 6 C 1.4651444 1 7 N 8 6 C 1.4398816 7 6 C 8 6 C 1.5238707 6 7 N 9 6 C 1.4661670 9 6 C 10 6 C 1.5263734 2 42 Mo 11 7 N 1.9903074 (max) 10 6 C 11 7 N 1.4449499 8 6 C 12 1 H 1.1041735 8 6 C 13 1 H 1.1035287 7 6 C 14 1 H 1.0921044 7 6 C 15 1 H 1.0980264 10 6 C 16 1 H 1.0966359 10 6 C 17 1 H 1.1006093 9 6 C 18 1 H 1.0924568 9 6 C 19 1 H 1.0954097 4 6 C 20 1 H 1.0980432 4 6 C 21 1 H 1.1050461 5 6 C 22 1 H 1.0909399 5 6 C 23 1 H 1.0975382 25 6 C 26 8 O 1.2173036 27 6 C 28 6 C 1.3988904 28 6 C 29 6 C 1.3839695 29 6 C 30 6 C 1.3783468 30 6 C 32 6 C 1.4096226 33 6 C 34 8 O 1.2543523 1 7 N 35 6 C 1.4355962 33 6 C 35 6 C 1.4957173 27 6 C 36 6 C 1.3866767 32 6 C 36 6 C 1.4013766 38 6 C 39 8 O 1.2196795 40 6 C 41 6 C 1.4040148 41 6 C 42 6 C 1.3836367 42 6 C 43 6 C 1.3795107 43 6 C 45 6 C 1.4077679 46 6 C 47 8 O 1.2381015 11 7 N 48 6 C 1.4400329 40 6 C 49 6 C 1.3860756 45 6 C 49 6 C 1.4005612 51 6 C 52 8 O 1.2208922 53 6 C 54 6 C 1.4040095 54 6 C 55 6 C 1.3818161 55 6 C 56 6 C 1.3815010 56 6 C 58 6 C 1.4043158 59 6 C 60 8 O 1.2296843 3 7 N 61 6 C 1.4348067 53 6 C 62 6 C 1.3871754 58 6 C 62 6 C 1.3986633 24 6 C 63 1 H 1.0870594 24 6 C 64 1 H 1.0884644 24 6 C 65 1 H 1.0873311 28 6 C 66 1 H 1.0762377 29 6 C 67 1 H 1.0791131 35 6 C 68 1 H 1.1076028 35 6 C 69 1 H 1.1008964 36 6 C 70 1 H 1.0785238 37 6 C 71 1 H 1.0875378 37 6 C 72 1 H 1.0874221 37 6 C 73 1 H 1.0871659 41 6 C 74 1 H 1.0760936 42 6 C 75 1 H 1.0791493 48 6 C 76 1 H 1.1014100 48 6 C 77 1 H 1.0944155 49 6 C 78 1 H 1.0809599 50 6 C 79 1 H 1.0876937 50 6 C 80 1 H 1.0871777 50 6 C 81 1 H 1.0872193 54 6 C 82 1 H 1.0762790 55 6 C 83 1 H 1.0792084 61 6 C 84 1 H 1.0996619 61 6 C 85 1 H 1.0952495 62 6 C 86 1 H 1.0810014 87 7 N 88 1 H 1.0286630 87 7 N 89 1 H 1.0161213 87 7 N 90 1 H 1.0152916 (min) 2 42 Mo 91 7 N 1.8708502 91 7 N 92 7 N 1.1230160 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0907607 1.1076028 1.0760936 6 C 6 C 22 1.4159752 1.5275616 1.3783468 1 H 7 N 3 1.0200253 1.0286630 1.0152916 6 C 7 N 9 1.4490943 1.4697958 1.4348067 7 N 7 N 1 1.1230160 1.1230160 1.1230160 6 C 8 O 6 1.2300022 1.2543523 1.2173036 7 N 42 Mo 4 1.9432084 1.9903074 1.8708502 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 7.04 11.88 19.23 20.35 25.28 28.05 eigval : 32.26 36.20 40.80 44.90 46.87 61.10 eigval : 68.53 73.74 75.39 78.74 90.18 93.54 eigval : 97.52 99.32 102.85 112.10 116.10 119.29 eigval : 125.96 138.86 147.70 149.65 158.56 163.99 eigval : 169.47 183.06 184.30 192.21 194.27 195.34 eigval : 202.35 207.32 211.49 230.00 235.66 240.82 eigval : 246.50 258.88 266.99 272.10 275.82 280.36 eigval : 282.36 283.54 288.41 301.22 314.27 323.44 eigval : 325.84 327.60 331.31 331.93 337.32 344.83 eigval : 358.25 370.03 377.57 383.09 389.21 399.16 eigval : 402.64 413.46 428.78 435.77 446.76 448.30 eigval : 454.53 457.52 458.65 460.97 465.72 469.48 eigval : 470.02 492.27 507.78 514.15 519.10 523.84 eigval : 525.64 529.35 532.94 540.29 551.50 558.78 eigval : 565.40 568.29 579.73 585.07 604.63 608.28 eigval : 612.71 631.24 642.17 645.76 649.03 660.25 eigval : 665.37 668.48 698.24 700.04 714.79 779.33 eigval : 782.09 796.74 803.24 807.04 808.89 812.77 eigval : 864.57 866.50 867.15 870.21 874.54 891.60 eigval : 897.39 898.49 898.54 901.36 904.44 915.57 eigval : 923.36 928.57 957.42 972.31 975.19 983.52 eigval : 984.15 986.81 990.36 995.86 1000.15 1007.21 eigval : 1008.56 1021.86 1037.90 1046.55 1051.97 1056.99 eigval : 1084.99 1090.34 1093.52 1093.95 1104.86 1106.10 eigval : 1114.16 1116.83 1119.24 1126.55 1141.41 1146.85 eigval : 1157.69 1164.14 1181.40 1183.56 1184.63 1185.81 eigval : 1189.86 1194.47 1199.93 1202.53 1209.33 1215.62 eigval : 1219.39 1222.06 1227.42 1228.80 1229.71 1235.03 eigval : 1237.29 1240.98 1247.00 1249.29 1253.47 1267.53 eigval : 1273.87 1277.11 1306.93 1313.43 1320.33 1326.64 eigval : 1335.01 1340.24 1342.60 1342.83 1343.25 1353.42 eigval : 1356.08 1356.62 1358.38 1375.32 1379.55 1388.29 eigval : 1425.07 1430.47 1435.77 1440.58 1442.07 1444.74 eigval : 1448.69 1449.38 1450.27 1451.38 1453.06 1453.68 eigval : 1454.75 1455.93 1464.02 1464.66 1476.43 1484.41 eigval : 1490.05 1505.44 1505.98 1514.95 1520.76 1523.88 eigval : 1533.92 1539.76 1556.10 1569.43 1597.10 1647.51 eigval : 1660.21 1685.50 2156.93 2760.82 2788.37 2792.23 eigval : 2837.95 2839.57 2844.81 2846.63 2865.20 2895.88 eigval : 2901.88 2906.01 2915.39 2924.85 2925.18 2930.75 eigval : 2970.73 2975.11 2994.38 3026.82 3027.85 3027.91 eigval : 3030.12 3031.83 3033.21 3052.20 3052.57 3053.79 eigval : 3088.33 3088.73 3100.02 3100.57 3101.29 3109.00 eigval : 3127.21 3129.20 3129.61 3168.46 3403.92 3413.75 reduced masses (amu) 1: 13.47 2: 19.05 3: 18.51 4: 23.36 5: 18.45 6: 16.19 7: 14.14 8: 15.25 9: 14.12 10: 14.76 11: 13.15 12: 12.75 13: 12.71 14: 13.40 15: 14.59 16: 14.45 17: 13.23 18: 13.88 19: 14.80 20: 14.02 21: 12.89 22: 12.33 23: 15.00 24: 15.87 25: 14.99 26: 17.31 27: 16.33 28: 17.62 29: 18.18 30: 13.57 31: 18.48 32: 12.99 33: 13.66 34: 20.12 35: 17.22 36: 11.96 37: 11.41 38: 11.66 39: 18.39 40: 17.54 41: 9.82 42: 2.71 43: 3.56 44: 12.28 45: 15.03 46: 14.16 47: 16.39 48: 3.29 49: 23.05 50: 13.75 51: 12.19 52: 24.60 53: 16.24 54: 13.01 55: 14.14 56: 12.26 57: 18.93 58: 3.38 59: 13.74 60: 14.35 61: 14.13 62: 15.04 63: 15.72 64: 13.10 65: 18.43 66: 14.52 67: 12.42 68: 12.03 69: 12.72 70: 10.10 71: 10.44 72: 13.42 73: 15.02 74: 11.74 75: 16.76 76: 10.94 77: 11.91 78: 8.68 79: 13.33 80: 11.51 81: 10.87 82: 13.50 83: 14.14 84: 11.50 85: 12.65 86: 25.10 87: 17.19 88: 15.79 89: 10.72 90: 11.98 91: 10.10 92: 8.21 93: 12.39 94: 12.82 95: 10.94 96: 12.07 97: 12.55 98: 12.23 99: 10.75 100: 10.06 101: 9.46 102: 9.67 103: 10.09 104: 11.03 105: 11.71 106: 11.34 107: 11.15 108: 10.84 109: 10.93 110: 10.97 111: 12.31 112: 12.20 113: 12.23 114: 11.56 115: 11.90 116: 12.27 117: 8.01 118: 4.05 119: 4.17 120: 4.04 121: 11.69 122: 10.40 123: 6.16 124: 4.28 125: 6.26 126: 10.44 127: 3.58 128: 3.32 129: 3.28 130: 4.05 131: 4.47 132: 6.67 133: 6.83 134: 6.75 135: 8.06 136: 8.41 137: 8.24 138: 6.24 139: 5.99 140: 6.23 141: 7.84 142: 8.19 143: 6.74 144: 9.07 145: 9.09 146: 9.88 147: 6.80 148: 9.29 149: 7.35 150: 7.36 151: 9.34 152: 8.27 153: 7.02 154: 6.90 155: 6.79 156: 7.10 157: 7.68 158: 8.76 159: 7.63 160: 7.59 161: 7.55 162: 3.59 163: 7.15 164: 8.30 165: 6.97 166: 7.24 167: 7.97 168: 7.51 169: 7.24 170: 7.41 171: 5.35 172: 6.46 173: 5.37 174: 5.72 175: 6.06 176: 4.32 177: 4.03 178: 4.34 179: 5.96 180: 4.35 181: 4.94 182: 4.71 183: 8.34 184: 6.49 185: 9.39 186: 7.55 187: 5.82 188: 6.77 189: 4.21 190: 8.08 191: 4.61 192: 3.95 193: 4.58 194: 11.85 195: 7.20 196: 8.87 197: 11.86 198: 4.55 199: 3.59 200: 3.31 201: 3.33 202: 10.60 203: 10.56 204: 10.72 205: 4.61 206: 3.42 207: 5.97 208: 6.13 209: 2.72 210: 5.95 211: 1.85 212: 2.63 213: 4.46 214: 3.05 215: 4.36 216: 1.62 217: 2.07 218: 3.72 219: 2.47 220: 9.74 221: 2.11 222: 9.82 223: 3.47 224: 7.97 225: 5.59 226: 6.29 227: 11.24 228: 7.54 229: 1.78 230: 11.82 231: 11.74 232: 12.32 233: 12.88 234: 13.11 235: 13.16 236: 13.27 237: 14.00 238: 1.79 239: 1.95 240: 1.77 241: 1.51 242: 1.73 243: 1.76 244: 1.59 245: 1.76 246: 1.64 247: 1.76 248: 1.73 249: 1.62 250: 1.69 251: 1.72 252: 1.67 253: 1.71 254: 1.74 255: 1.74 256: 1.88 257: 1.91 258: 1.92 259: 1.44 260: 1.49 261: 1.53 262: 1.77 263: 1.76 264: 1.80 265: 1.82 266: 1.82 267: 1.82 268: 1.82 269: 1.82 270: 1.82 271: 1.85 272: 1.85 273: 1.85 274: 1.80 275: 1.61 276: 1.95 IR intensities (km·mol⁻¹) 1: 4.17 2: 4.42 3: 4.14 4: 12.16 5: 44.49 6: 75.87 7: 29.82 8: 69.86 9: 2.60 10: 24.87 11: 44.88 12: 42.08 13: 3.93 14: 3.40 15: 0.24 16: 37.84 17: 78.96 18: 1.30 19: 19.07 20: 12.03 21: 13.09 22: 21.51 23: 1.38 24: 5.41 25: 3.85 26: 0.65 27: 3.04 28: 0.64 29: 15.41 30: 35.99 31: 26.23 32: 7.17 33: 45.46 34: 81.98 35: 12.78 36: 12.64 37: 89.43 38:140.09 39: 49.21 40: 10.27 41:176.52 42: 7.83 43:899.71 44: 57.57 45: 11.54 46: 52.78 47: 44.29 48:753.23 49: 9.57 50: 13.34 51: 52.94 52: 2.20 53: 25.81 54: 2.87 55: 6.42 56: 11.25 57: 64.56 58: 88.30 59: 6.61 60: 54.81 61: 30.81 62: 15.40 63: 0.33 64: 4.56 65: 29.72 66: 30.62 67: 6.06 68: 11.38 69: 93.82 70: 7.95 71: 1.12 72: 13.21 73: 58.37 74: 49.43 75: 8.80 76: 19.74 77: 29.89 78: 23.54 79:109.28 80: 82.29 81: 51.19 82: 26.09 83: 2.77 84:156.59 85: 40.01 86: 67.33 87: 88.37 88: 15.57 89:183.78 90:123.43 91:349.59 92:****** 93:328.90 94: 44.01 95: 51.14 96:332.84 97: 36.86 98:102.46 99: 57.96 100: 91.47 101: 3.51 102: 41.24 103: 30.26 104: 50.32 105:140.59 106: 17.28 107: 45.95 108: 7.65 109: 44.77 110: 5.68 111:246.58 112: 39.53 113: 85.33 114:212.91 115:144.71 116: 52.18 117: 46.33 118: 22.37 119: 27.11 120: 25.45 121:169.34 122: 50.83 123: 20.94 124: 15.83 125:129.50 126: 17.14 127: 9.59 128: 3.51 129: 1.60 130: 10.60 131: 35.35 132: 80.22 133: 19.35 134: 5.84 135: 40.85 136:****** 137: 94.27 138:812.33 139: 6.55 140: 63.34 141: 12.20 142: 24.54 143:372.53 144:156.82 145: 95.78 146:155.34 147: 8.09 148: 90.52 149: 2.22 150: 29.82 151: 31.52 152: 18.78 153:177.99 154: 6.49 155: 12.04 156:238.73 157:116.12 158:157.06 159:353.02 160: 46.24 161: 60.96 162: 8.39 163: 5.21 164: 39.98 165:524.87 166:****** 167:****** 168:482.04 169:226.14 170: 15.80 171: 7.88 172: 53.22 173:595.45 174:293.10 175: 17.87 176: 43.33 177: 14.45 178: 57.56 179: 31.19 180: 24.39 181: 22.25 182: 51.86 183:****** 184:762.63 185:****** 186:546.20 187:624.10 188:115.65 189:151.32 190:569.03 191: 20.69 192: 18.72 193: 22.87 194: 6.34 195: 15.32 196: 2.79 197: 3.83 198: 15.34 199:715.82 200:****** 201:118.34 202:843.71 203:207.91 204:155.35 205:866.66 206: 70.55 207:****** 208:140.47 209: 39.97 210:199.34 211:220.88 212:197.00 213:758.71 214:764.51 215:105.72 216: 9.80 217:147.54 218:204.97 219: 48.58 220:176.73 221: 33.00 222:273.93 223:452.92 224:527.75 225:773.67 226:****** 227:251.96 228:****** 229: 23.10 230:242.36 231: 22.86 232:****** 233:711.26 234:****** 235:739.35 236:****** 237:315.91 238:103.89 239: 67.74 240: 77.79 241:297.22 242: 16.28 243: 54.12 244:154.50 245: 93.24 246: 86.61 247: 50.56 248:141.70 249: 62.54 250: 7.68 251:468.16 252:723.00 253: 7.68 254: 13.88 255: 23.70 256:100.44 257: 48.62 258:292.90 259:116.77 260: 77.43 261:533.16 262:103.38 263: 34.34 264:****** 265: 6.05 266: 11.13 267: 23.24 268: 22.93 269: 31.49 270: 8.16 271:509.14 272:703.69 273:602.13 274:104.97 275: 70.49 276: 24.34 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: 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0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 270 : : # 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 7.04 -2.59653 ( 0.04%) -1.63732 ( 99.96%) -1.63769 2 11.88 -2.28635 ( 0.32%) -1.48222 ( 99.68%) -1.48478 3 19.23 -2.00137 ( 2.14%) -1.33968 ( 97.86%) -1.35383 4 20.35 -1.96761 ( 2.67%) -1.32279 ( 97.33%) -1.34002 5 25.28 -1.83936 ( 6.13%) -1.25860 ( 93.87%) -1.29421 6 28.05 -1.77787 ( 9.01%) -1.22781 ( 90.99%) -1.27736 7 32.26 -1.69516 ( 14.76%) -1.18639 ( 85.24%) -1.26150 8 36.20 -1.62691 ( 21.56%) -1.15218 ( 78.44%) -1.25454 9 40.80 -1.55628 ( 30.72%) -1.11677 ( 69.28%) -1.25179 10 44.90 -1.49974 ( 39.41%) -1.08840 ( 60.59%) -1.25050 11 46.87 -1.47443 ( 43.57%) -1.07570 ( 56.43%) -1.24943 12 61.10 -1.31825 ( 69.03%) -0.99717 ( 30.97%) -1.21883 13 68.53 -1.25075 ( 77.92%) -0.96314 ( 22.08%) -1.18725 14 73.74 -1.20780 ( 82.55%) -0.94146 ( 17.45%) -1.16132 15 75.39 -1.19484 ( 83.79%) -0.93491 ( 16.21%) -1.15270 16 78.74 -1.16939 ( 86.01%) -0.92203 ( 13.99%) -1.13479 17 90.18 -1.09010 ( 91.36%) -0.88184 ( 8.64%) -1.07212 18 93.54 -1.06874 ( 92.45%) -0.87098 ( 7.55%) -1.05382 19 97.52 -1.04451 ( 93.54%) -0.85865 ( 6.46%) -1.03250 20 99.32 -1.03388 ( 93.96%) -0.85324 ( 6.04%) -1.02298 21 102.85 -1.01357 ( 94.71%) -0.84288 ( 5.29%) -1.00455 22 112.10 -0.96368 ( 96.19%) -0.81737 ( 3.81%) -0.95811 23 116.10 -0.94341 ( 96.67%) -0.80697 ( 3.33%) -0.93887 24 119.29 -0.92777 ( 97.01%) -0.79894 ( 2.99%) -0.92391 25 125.96 -0.89647 ( 97.58%) -0.78283 ( 2.42%) -0.89372 26 138.86 -0.84064 ( 98.35%) -0.75395 ( 1.65%) -0.83921 27 147.70 -0.80550 ( 98.70%) -0.73567 ( 1.30%) -0.80459 28 149.65 -0.79805 ( 98.77%) -0.73178 ( 1.23%) -0.79723 29 158.56 -0.76532 ( 99.02%) -0.71465 ( 0.98%) -0.76482 30 163.99 -0.74636 ( 99.14%) -0.70468 ( 0.86%) -0.74600 31 169.47 -0.72790 ( 99.25%) -0.69495 ( 0.75%) -0.72765 32 183.06 -0.68485 ( 99.45%) -0.67209 ( 0.55%) -0.68478 33 184.30 -0.68108 ( 99.46%) -0.67008 ( 0.54%) -0.68102 34 192.21 -0.65785 ( 99.54%) -0.65765 ( 0.46%) -0.65785 35 194.27 -0.65197 ( 99.56%) -0.65449 ( 0.44%) -0.65198 36 195.34 -0.64893 ( 99.57%) -0.65285 ( 0.43%) -0.64895 37 202.35 -0.62957 ( 99.63%) -0.64240 ( 0.37%) -0.62962 38 207.32 -0.61632 ( 99.66%) -0.63522 ( 0.34%) -0.61639 39 211.49 -0.60548 ( 99.69%) -0.62932 ( 0.31%) -0.60555 40 230.00 -0.56021 ( 99.78%) -0.60447 ( 0.22%) -0.56031 41 235.66 -0.54723 ( 99.80%) -0.59727 ( 0.20%) -0.54733 42 240.82 -0.53572 ( 99.81%) -0.59085 ( 0.19%) -0.53582 43 246.50 -0.52339 ( 99.83%) -0.58394 ( 0.17%) -0.52350 44 258.88 -0.49770 ( 99.86%) -0.56942 ( 0.14%) -0.49780 45 266.99 -0.48169 ( 99.88%) -0.56029 ( 0.12%) -0.48179 46 272.10 -0.47192 ( 99.89%) -0.55467 ( 0.11%) -0.47202 47 275.82 -0.46495 ( 99.89%) -0.55065 ( 0.11%) -0.46504 48 280.36 -0.45660 ( 99.90%) -0.54581 ( 0.10%) -0.45669 49 282.36 -0.45298 ( 99.90%) -0.54370 ( 0.10%) -0.45307 50 283.54 -0.45086 ( 99.90%) -0.54247 ( 0.10%) -0.45095 51 288.41 -0.44224 ( 99.91%) -0.53743 ( 0.09%) -0.44232 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.845E+25 31799.652 186.788 200.474 ROT 0.106E+09 888.752 2.981 39.707 INT 0.897E+33 32688.404 189.769 240.181 TR 0.227E+29 1481.254 4.968 45.964 TOT 34169.6582 194.7373 286.1454 1197.2323 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.544528E-01 0.744692E+00 0.135957E+00 0.608735E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -157.634161742020 Eh :: ::.................................................:: :: total energy -158.242896597419 Eh :: :: zero point energy 0.690238944911 Eh :: :: G(RRHO) w/o ZPVE -0.081504089511 Eh :: :: G(RRHO) contrib. 0.608734855400 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.242896597419 Eh | | TOTAL ENTHALPY -157.498204836082 Eh | | TOTAL FREE ENERGY -157.634161742020 Eh | | GRADIENT NORM 0.000518754047 Eh/α | | HOMO-LUMO GAP 0.029070148378 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:37.006 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.596 sec * cpu-time: 0 d, 0 h, 6 min, 52.929 sec * ratio c/w: 11.283 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.313 sec * cpu-time: 0 d, 0 h, 0 min, 3.705 sec * ratio c/w: 11.856 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.347 sec * cpu-time: 0 d, 0 h, 2 min, 28.035 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.760 sec * cpu-time: 0 d, 0 h, 4 min, 18.695 sec * ratio c/w: 11.889 speedup