----------------------------------------------------------- | ===================== | | 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 12:33:59.489 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node070 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 251 : : # atomic orbitals 250 : : # shells 144 : : # electrons 258 : : 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 -138.8622723 -0.138862E+03 0.642E+00 0.96 0.0 T 2 -137.1072306 0.175504E+01 0.719E+00 0.04 1.0 T 3 -140.5761481 -0.346892E+01 0.312E+00 0.13 1.0 T 4 -140.6147957 -0.386476E-01 0.220E+00 0.42 1.0 T 5 -140.4069807 0.207815E+00 0.238E+00 0.21 1.0 T 6 -140.5950240 -0.188043E+00 0.189E+00 0.17 1.0 T 7 -140.6639816 -0.689576E-01 0.961E-01 0.19 1.0 T 8 -140.6746127 -0.106311E-01 0.596E-01 0.13 1.0 T 9 -140.6861061 -0.114934E-01 0.742E-01 0.08 1.0 T 10 -140.6837161 0.238997E-02 0.631E-01 0.04 1.0 T 11 -140.6934916 -0.977544E-02 0.218E-01 0.10 1.0 T 12 -140.6964750 -0.298341E-02 0.232E-01 0.10 1.0 T 13 -140.6961253 0.349664E-03 0.121E-01 0.10 1.0 T 14 -140.6952923 0.833040E-03 0.232E-01 0.07 1.0 T 15 -140.6973439 -0.205163E-02 0.476E-02 0.08 1.0 T 16 -140.6973875 -0.436032E-04 0.240E-02 0.09 1.0 T 17 -140.6974057 -0.181461E-04 0.786E-03 0.09 1.3 T 18 -140.6974073 -0.168475E-05 0.454E-03 0.09 2.3 T 19 -140.6974071 0.234310E-06 0.552E-03 0.09 1.9 T 20 -140.6974082 -0.110318E-05 0.286E-03 0.09 3.6 T 21 -140.6974084 -0.220553E-06 0.165E-03 0.09 6.3 T 22 -140.6974085 -0.101221E-06 0.651E-04 0.09 16.0 T 23 -140.6974085 -0.373873E-08 0.170E-04 0.09 61.4 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7040765 -19.1589 ... ... ... ... 124 2.0000 -0.3825641 -10.4101 125 2.0000 -0.3684882 -10.0271 126 2.0000 -0.3678621 -10.0100 127 2.0000 -0.3667432 -9.9796 128 2.0000 -0.3616320 -9.8405 129 0.9992 -0.3077675 -8.3748 130 0.8219 -0.3024955 -8.2313 (HOMO) 131 0.1422 -0.2993353 -8.1453 (LUMO) 132 0.0363 -0.2979277 -8.1070 133 0.0004 -0.2936945 -7.9918 134 -0.2553028 -6.9471 135 -0.2526926 -6.8761 ... ... ... 250 1.6369555 44.5438 ------------------------------------------------------------- HL-Gap 0.0031601 Eh 0.0860 eV Fermi-level -0.3178712 Eh -8.6497 eV transition dipole moment (au) for excitation: 129 130 X Y Z 0.2915 0.3210 1.1873 total (au/Debye): 1.264 3.213 dE (eV) : 0.143 oscillator strength : 0.79413E-02 SCC (total) 0 d, 0 h, 0 min, 0.556 sec SCC setup ... 0 min, 0.002 sec ( 0.420%) Dispersion ... 0 min, 0.002 sec ( 0.303%) classical contributions ... 0 min, 0.000 sec ( 0.040%) integral evaluation ... 0 min, 0.013 sec ( 2.355%) iterations ... 0 min, 0.474 sec ( 85.190%) molecular gradient ... 0 min, 0.033 sec ( 5.974%) printout ... 0 min, 0.032 sec ( 5.704%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.728442648793 Eh :: :: total w/o Gsasa/hb -138.683892281672 Eh :: :: gradient norm 0.080139127437 Eh/a0 :: :: HOMO-LUMO gap 0.085991535674 eV :: ::.................................................:: :: SCC energy -140.697408535951 Eh :: :: -> isotropic ES 0.180018817765 Eh :: :: -> anisotropic ES 0.016010333325 Eh :: :: -> anisotropic XC 0.105986801472 Eh :: :: -> dispersion -0.137992096298 Eh :: :: -> Gsolv -0.092058262664 Eh :: :: -> Gelec -0.047507895543 Eh :: :: -> Gsasa -0.049074246992 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.961027079527 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 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 1.0344690325109610E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010418 0.010446 0.010473 0.010601 0.010688 0.010768 0.010903 0.011027 0.011163 0.011272 0.011377 Highest eigenvalues 2.054918 2.070091 2.070236 2.132307 2.132407 2.134595 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.6974085 -0.140697E+03 0.147E-04 0.09 0.0 T 2 -140.6974085 0.155869E-07 0.797E-04 0.09 13.1 T 3 -140.6974085 -0.147626E-07 0.162E-04 0.09 64.5 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.033 sec * total energy : -138.7284426 Eh change -0.2681304E-09 Eh gradient norm : 0.0801374 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3899223 α lambda -0.1893543E-01 maximum displ.: 0.1249926 α in ANC's #142, #20, #47, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.7905123 -0.140791E+03 0.487E-01 0.05 0.0 T 2 -140.6415989 0.148913E+00 0.197E+00 0.68 1.0 T 3 -140.7612089 -0.119610E+00 0.825E-01 0.24 1.0 T 4 -140.8056270 -0.444181E-01 0.418E-01 0.06 1.0 T 5 -140.8052453 0.381701E-03 0.214E-01 0.10 1.0 T 6 -140.8006802 0.456507E-02 0.360E-01 0.11 1.0 T 7 -140.8045286 -0.384837E-02 0.216E-01 0.07 1.0 T 8 -140.8073439 -0.281535E-02 0.132E-01 0.09 1.0 T 9 -140.8074071 -0.631534E-04 0.597E-02 0.08 1.0 T 10 -140.8074058 0.127391E-05 0.431E-02 0.09 1.0 T 11 -140.8074623 -0.565289E-04 0.182E-02 0.08 1.0 T 12 -140.8074853 -0.229694E-04 0.626E-03 0.08 1.7 T 13 -140.8074866 -0.126570E-05 0.310E-03 0.08 3.4 T 14 -140.8074869 -0.368122E-06 0.202E-03 0.08 5.2 T 15 -140.8074872 -0.255245E-06 0.104E-03 0.08 10.0 T 16 -140.8074872 -0.292882E-07 0.455E-04 0.08 22.9 T 17 -140.8074872 0.128921E-09 0.501E-04 0.08 20.8 T SCC iter. ... 0 min, 0.348 sec gradient ... 0 min, 0.041 sec * total energy : -138.7413801 Eh change -0.1293747E-01 Eh gradient norm : 0.0281098 Eh/α predicted -0.1090900E-01 ( -15.68%) displ. norm : 0.4377943 α lambda -0.6500224E-02 maximum displ.: 0.1897821 α in ANC's #20, #69, #49, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.8480714 -0.140848E+03 0.505E-01 0.04 0.0 T 2 -140.6849232 0.163148E+00 0.200E+00 0.65 1.0 T 3 -140.8298074 -0.144884E+00 0.739E-01 0.20 1.0 T 4 -140.8645968 -0.347894E-01 0.272E-01 0.10 1.0 T 5 -140.8638950 0.701809E-03 0.255E-01 0.10 1.0 T 6 -140.8618474 0.204756E-02 0.324E-01 0.10 1.0 T 7 -140.8641785 -0.233110E-02 0.209E-01 0.06 1.0 T 8 -140.8661812 -0.200274E-02 0.165E-01 0.08 1.0 T 9 -140.8669443 -0.763056E-03 0.724E-02 0.07 1.0 T 10 -140.8670587 -0.114431E-03 0.641E-02 0.08 1.0 T 11 -140.8671112 -0.524745E-04 0.204E-02 0.08 1.0 T 12 -140.8671370 -0.258048E-04 0.760E-03 0.08 1.4 T 13 -140.8671416 -0.461014E-05 0.265E-03 0.07 3.9 T 14 -140.8671424 -0.752975E-06 0.599E-04 0.07 17.4 T 15 -140.8671423 0.255718E-07 0.570E-04 0.07 18.3 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.040 sec * total energy : -138.7453870 Eh change -0.4006918E-02 Eh gradient norm : 0.0135797 Eh/α predicted -0.3873040E-02 ( -3.34%) displ. norm : 0.4721398 α lambda -0.3197868E-02 maximum displ.: 0.2392187 α in ANC's #20, #12, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.8684510 -0.140868E+03 0.387E-01 0.06 0.0 T 2 -140.7301960 0.138255E+00 0.163E+00 0.38 1.0 T 3 -140.8593996 -0.129204E+00 0.642E-01 0.08 1.0 T 4 -140.8757550 -0.163554E-01 0.247E-01 0.10 1.0 T 5 -140.8723216 0.343336E-02 0.318E-01 0.07 1.0 T 6 -140.8802881 -0.796644E-02 0.960E-02 0.08 1.0 T 7 -140.8797032 0.584922E-03 0.101E-01 0.06 1.0 T 8 -140.8795285 0.174662E-03 0.123E-01 0.08 1.0 T 9 -140.8803643 -0.835826E-03 0.165E-02 0.07 1.0 T 10 -140.8803518 0.124915E-04 0.197E-02 0.08 1.0 T 11 -140.8803743 -0.224672E-04 0.517E-03 0.08 2.0 T 12 -140.8803752 -0.881258E-06 0.408E-03 0.08 2.6 T 13 -140.8803752 0.367262E-07 0.193E-03 0.08 5.4 T 14 -140.8803753 -0.107586E-06 0.196E-03 0.08 5.3 T 15 -140.8803753 -0.829992E-07 0.142E-03 0.08 7.3 T 16 -140.8803755 -0.111814E-06 0.317E-04 0.08 32.9 T 17 -140.8803755 -0.660802E-08 0.223E-04 0.08 46.8 T SCC iter. ... 0 min, 0.387 sec gradient ... 0 min, 0.040 sec * total energy : -138.7468956 Eh change -0.1508519E-02 Eh gradient norm : 0.0187600 Eh/α predicted -0.1955361E-02 ( 29.62%) displ. norm : 0.4064761 α lambda -0.2396472E-02 maximum displ.: 0.2040565 α in ANC's #20, #12, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.8718493 -0.140872E+03 0.229E-01 0.05 0.0 T 2 -140.7836951 0.881543E-01 0.130E+00 0.28 1.0 T 3 -140.8632247 -0.795296E-01 0.456E-01 0.12 1.0 T 4 -140.8745501 -0.113253E-01 0.168E-01 0.08 1.0 T 5 -140.8742450 0.305041E-03 0.156E-01 0.09 1.0 T 6 -140.8749828 -0.737817E-03 0.100E-01 0.06 1.0 T 7 -140.8758585 -0.875618E-03 0.109E-01 0.08 1.0 T 8 -140.8763482 -0.489765E-03 0.389E-02 0.07 1.0 T 9 -140.8763657 -0.175031E-04 0.845E-03 0.07 1.2 T 10 -140.8763670 -0.132505E-05 0.646E-03 0.07 1.6 T 11 -140.8763696 -0.257629E-05 0.225E-03 0.07 4.6 T 12 -140.8763696 0.371796E-08 0.160E-03 0.07 6.5 T 13 -140.8763698 -0.164510E-06 0.477E-04 0.07 21.9 T 14 -140.8763698 -0.825744E-08 0.247E-04 0.07 42.2 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.031 sec * total energy : -138.7485791 Eh change -0.1683541E-02 Eh gradient norm : 0.0089836 Eh/α predicted -0.1396304E-02 ( -17.06%) displ. norm : 0.5413288 α lambda -0.1827269E-02 maximum displ.: 0.2428141 α in ANC's #20, #12, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.8654896 -0.140865E+03 0.176E-01 0.07 0.0 T 2 -140.8246462 0.408434E-01 0.753E-01 0.12 1.0 T 3 -140.8638932 -0.392470E-01 0.325E-01 0.06 1.0 T 4 -140.8666091 -0.271593E-02 0.981E-02 0.08 1.0 T 5 -140.8629560 0.365312E-02 0.190E-01 0.06 1.0 T 6 -140.8675299 -0.457386E-02 0.769E-02 0.07 1.0 T 7 -140.8673137 0.216221E-03 0.774E-02 0.07 1.0 T 8 -140.8676086 -0.294901E-03 0.199E-02 0.07 1.0 T 9 -140.8676197 -0.111639E-04 0.487E-03 0.07 2.1 T 10 -140.8676171 0.258360E-05 0.622E-03 0.07 1.7 T 11 -140.8676209 -0.380979E-05 0.123E-03 0.07 8.5 T 12 -140.8676209 0.881187E-09 0.953E-04 0.07 10.9 T 13 -140.8676210 -0.671885E-07 0.481E-04 0.07 21.7 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.028 sec * total energy : -138.7500877 Eh change -0.1508596E-02 Eh gradient norm : 0.0088463 Eh/α predicted -0.1181371E-02 ( -21.69%) displ. norm : 0.6993162 α lambda -0.2050918E-02 maximum displ.: 0.2993933 α in ANC's #12, #11, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.8601221 -0.140860E+03 0.173E-01 0.07 0.0 T 2 -140.8373199 0.228022E-01 0.480E-01 0.07 1.0 T 3 -140.8616492 -0.243294E-01 0.190E-01 0.07 1.0 T 4 -140.8617772 -0.127981E-03 0.570E-02 0.07 1.0 T 5 -140.8554794 0.629777E-02 0.258E-01 0.06 1.0 T 6 -140.8616212 -0.614173E-02 0.688E-02 0.07 1.0 T 7 -140.8613960 0.225158E-03 0.659E-02 0.06 1.0 T 8 -140.8618153 -0.419311E-03 0.193E-02 0.07 1.0 T 9 -140.8618493 -0.339929E-04 0.570E-03 0.07 1.8 T 10 -140.8618503 -0.100712E-05 0.313E-03 0.07 3.3 T 11 -140.8618511 -0.790754E-06 0.163E-03 0.07 6.4 T 12 -140.8618512 -0.422254E-07 0.571E-04 0.07 18.2 T 13 -140.8618512 -0.360552E-08 0.369E-04 0.07 28.2 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.028 sec * total energy : -138.7518619 Eh change -0.1774199E-02 Eh gradient norm : 0.0104831 Eh/α predicted -0.1526978E-02 ( -13.93%) displ. norm : 0.7583489 α lambda -0.2025008E-02 maximum displ.: 0.3291928 α in ANC's #12, #11, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.8617818 -0.140862E+03 0.175E-01 0.07 0.0 T 2 -140.8426534 0.191283E-01 0.444E-01 0.07 1.0 T 3 -140.8624874 -0.198340E-01 0.184E-01 0.07 1.0 T 4 -140.8632172 -0.729826E-03 0.667E-02 0.06 1.0 T 5 -140.8610852 0.213198E-02 0.137E-01 0.09 1.0 T 6 -140.8614829 -0.397678E-03 0.141E-01 0.06 1.0 T 7 -140.8632450 -0.176213E-02 0.338E-02 0.07 1.0 T 8 -140.8632186 0.264438E-04 0.334E-02 0.06 1.0 T 9 -140.8633124 -0.937913E-04 0.366E-03 0.06 2.8 T 10 -140.8633122 0.158678E-06 0.392E-03 0.07 2.7 T 11 -140.8633136 -0.134701E-05 0.150E-03 0.07 7.0 T 12 -140.8633138 -0.208215E-06 0.648E-04 0.07 16.1 T 13 -140.8633138 -0.970107E-08 0.283E-04 0.07 36.8 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.028 sec * total energy : -138.7536348 Eh change -0.1772877E-02 Eh gradient norm : 0.0107710 Eh/α predicted -0.1594794E-02 ( -10.04%) displ. norm : 0.7480263 α lambda -0.1887231E-02 maximum displ.: 0.3330139 α in ANC's #12, #6, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.8694775 -0.140869E+03 0.161E-01 0.06 0.0 T 2 -140.8539291 0.155485E-01 0.423E-01 0.07 1.0 T 3 -140.8703191 -0.163901E-01 0.157E-01 0.06 1.0 T 4 -140.8707706 -0.451478E-03 0.598E-02 0.06 1.0 T 5 -140.8698641 0.906551E-03 0.108E-01 0.06 1.0 T 6 -140.8697402 0.123829E-03 0.831E-02 0.08 1.0 T 7 -140.8704943 -0.754024E-03 0.553E-02 0.06 1.0 T 8 -140.8707261 -0.231805E-03 0.294E-02 0.06 1.0 T 9 -140.8708106 -0.845461E-04 0.329E-03 0.06 3.2 T 10 -140.8708103 0.277273E-06 0.347E-03 0.06 3.0 T 11 -140.8708114 -0.102073E-05 0.150E-03 0.06 7.0 T 12 -140.8708115 -0.179020E-06 0.642E-04 0.06 16.2 T 13 -140.8708115 -0.972969E-08 0.349E-04 0.06 29.9 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.035 sec * total energy : -138.7552776 Eh change -0.1642877E-02 Eh gradient norm : 0.0086084 Eh/α predicted -0.1471632E-02 ( -10.42%) displ. norm : 0.7396448 α lambda -0.1673927E-02 maximum displ.: 0.3449290 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.8760622 -0.140876E+03 0.171E-01 0.05 0.0 T 2 -140.8594915 0.165707E-01 0.464E-01 0.07 1.0 T 3 -140.8767013 -0.172098E-01 0.171E-01 0.05 1.0 T 4 -140.8765158 0.185520E-03 0.102E-01 0.07 1.0 T 5 -140.8738888 0.262704E-02 0.154E-01 0.05 1.0 T 6 -140.8770215 -0.313275E-02 0.844E-02 0.07 1.0 T 7 -140.8775439 -0.522416E-03 0.370E-02 0.06 1.0 T 8 -140.8774966 0.472983E-04 0.340E-02 0.05 1.0 T 9 -140.8775799 -0.832477E-04 0.560E-03 0.05 1.9 T 10 -140.8775814 -0.151334E-05 0.487E-03 0.06 2.1 T 11 -140.8775826 -0.115164E-05 0.201E-03 0.06 5.2 T 12 -140.8775829 -0.398011E-06 0.157E-03 0.06 6.6 T 13 -140.8775829 0.207649E-08 0.541E-04 0.06 19.3 T 14 -140.8775830 -0.188922E-07 0.251E-04 0.06 41.6 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.029 sec * total energy : -138.7566566 Eh change -0.1378951E-02 Eh gradient norm : 0.0077868 Eh/α predicted -0.1294845E-02 ( -6.10%) displ. norm : 0.6370125 α lambda -0.1179503E-02 maximum displ.: 0.3186212 α in ANC's #6, #12, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.8805340 -0.140881E+03 0.140E-01 0.05 0.0 T 2 -140.8699483 0.105856E-01 0.401E-01 0.07 1.0 T 3 -140.8809275 -0.109791E-01 0.126E-01 0.04 1.0 T 4 -140.8797958 0.113164E-02 0.114E-01 0.07 1.0 T 5 -140.8793968 0.399061E-03 0.120E-01 0.04 1.0 T 6 -140.8814768 -0.207999E-02 0.486E-02 0.05 1.0 T 7 -140.8815057 -0.289683E-04 0.311E-02 0.05 1.0 T 8 -140.8815635 -0.577502E-04 0.469E-03 0.05 2.2 T 9 -140.8815632 0.277901E-06 0.649E-03 0.05 1.6 T 10 -140.8815656 -0.237857E-05 0.296E-03 0.05 3.5 T 11 -140.8815659 -0.336453E-06 0.207E-03 0.05 5.0 T 12 -140.8815661 -0.152552E-06 0.791E-04 0.05 13.2 T 13 -140.8815661 -0.466571E-09 0.344E-04 0.05 30.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.037 sec * total energy : -138.7575656 Eh change -0.9089915E-03 Eh gradient norm : 0.0062789 Eh/α predicted -0.8290661E-03 ( -8.79%) displ. norm : 0.5400894 α lambda -0.8537773E-03 maximum displ.: 0.2768217 α in ANC's #6, #12, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.8801608 -0.140880E+03 0.133E-01 0.03 0.0 T 2 -140.8722016 0.795921E-02 0.364E-01 0.07 1.0 T 3 -140.8783475 -0.614592E-02 0.162E-01 0.03 1.0 T 4 -140.8776478 0.699694E-03 0.145E-01 0.08 1.0 T 5 -140.8804741 -0.282631E-02 0.717E-02 0.03 1.0 T 6 -140.8808257 -0.351605E-03 0.486E-02 0.04 1.0 T 7 -140.8808175 0.818085E-05 0.333E-02 0.04 1.0 T 8 -140.8808499 -0.324049E-04 0.220E-02 0.04 1.0 T 9 -140.8808915 -0.415255E-04 0.178E-03 0.04 5.8 T 10 -140.8808911 0.340179E-06 0.333E-03 0.04 3.1 T 11 -140.8808915 -0.374184E-06 0.138E-03 0.04 7.6 T 12 -140.8808916 -0.137216E-06 0.641E-04 0.04 16.3 T 13 -140.8808916 0.267733E-10 0.367E-04 0.04 28.4 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.039 sec * total energy : -138.7582281 Eh change -0.6624901E-03 Eh gradient norm : 0.0109954 Eh/α predicted -0.5514120E-03 ( -16.77%) displ. norm : 0.5860396 α lambda -0.9925920E-03 maximum displ.: 0.2913831 α in ANC's #6, #12, #15, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.8804586 -0.140880E+03 0.110E-01 0.02 0.0 T 2 -140.8671245 0.133341E-01 0.356E-01 0.12 1.0 T 3 -140.8797782 -0.126536E-01 0.107E-01 0.02 1.0 T 4 -140.8785849 0.119323E-02 0.142E-01 0.06 1.0 T 5 -140.8808906 -0.230565E-02 0.582E-02 0.02 1.0 T 6 -140.8807368 0.153798E-03 0.770E-02 0.04 1.0 T 7 -140.8810780 -0.341204E-03 0.297E-02 0.03 1.0 T 8 -140.8811048 -0.268423E-04 0.562E-03 0.03 1.9 T 9 -140.8811076 -0.275697E-05 0.278E-03 0.03 3.7 T 10 -140.8811079 -0.345867E-06 0.167E-03 0.03 6.3 T 11 -140.8811081 -0.123483E-06 0.792E-04 0.03 13.2 T 12 -140.8811081 -0.415048E-07 0.351E-04 0.03 29.7 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.035 sec * total energy : -138.7589680 Eh change -0.7399493E-03 Eh gradient norm : 0.0090752 Eh/α predicted -0.6667486E-03 ( -9.89%) displ. norm : 0.6178990 α lambda -0.1048154E-02 maximum displ.: 0.2811852 α in ANC's #6, #12, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.8738418 -0.140874E+03 0.134E-01 0.02 0.0 T 2 -140.8634925 0.103493E-01 0.369E-01 0.10 1.0 T 3 -140.8682293 -0.473682E-02 0.210E-01 0.02 1.0 T 4 -140.8718091 -0.357985E-02 0.143E-01 0.06 1.0 T 5 -140.8743064 -0.249726E-02 0.598E-02 0.02 1.0 T 6 -140.8742375 0.689217E-04 0.633E-02 0.03 1.0 T 7 -140.8743205 -0.830662E-04 0.238E-02 0.02 1.0 T 8 -140.8743648 -0.442961E-04 0.315E-03 0.02 3.3 T 9 -140.8743647 0.171158E-06 0.243E-03 0.02 4.3 T 10 -140.8743650 -0.363625E-06 0.173E-03 0.02 6.0 T 11 -140.8743651 -0.101203E-06 0.666E-04 0.02 15.7 T 12 -140.8743651 -0.204385E-07 0.280E-04 0.02 37.3 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.035 sec * total energy : -138.7597618 Eh change -0.7937479E-03 Eh gradient norm : 0.0138048 Eh/α predicted -0.7241717E-03 ( -8.77%) displ. norm : 0.5357239 α lambda -0.9444113E-03 maximum displ.: 0.2181184 α in ANC's #9, #6, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.8717787 -0.140872E+03 0.104E-01 0.01 0.0 T 2 -140.8554744 0.163043E-01 0.358E-01 0.14 1.0 T 3 -140.8712704 -0.157960E-01 0.937E-02 0.01 1.0 T 4 -140.8710677 0.202707E-03 0.113E-01 0.04 1.0 T 5 -140.8721579 -0.109023E-02 0.547E-02 0.02 1.0 T 6 -140.8721906 -0.326964E-04 0.485E-02 0.02 1.0 T 7 -140.8723345 -0.143871E-03 0.148E-02 0.02 1.0 T 8 -140.8723397 -0.517534E-05 0.475E-03 0.02 2.2 T 9 -140.8723421 -0.245332E-05 0.214E-03 0.02 4.9 T 10 -140.8723423 -0.214355E-06 0.104E-03 0.02 10.1 T 11 -140.8723424 -0.371414E-07 0.431E-04 0.02 24.2 T 12 -140.8723424 -0.107788E-07 0.281E-04 0.02 37.1 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.034 sec * total energy : -138.7604989 Eh change -0.7371496E-03 Eh gradient norm : 0.0116527 Eh/α predicted -0.6077303E-03 ( -17.56%) displ. norm : 0.5057404 α lambda -0.7905307E-03 maximum displ.: 0.2184433 α in ANC's #9, #12, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.8748015 -0.140875E+03 0.967E-02 0.01 0.0 T 2 -140.8595724 0.152291E-01 0.338E-01 0.13 1.0 T 3 -140.8735819 -0.140095E-01 0.111E-01 0.00 1.0 T 4 -140.8744663 -0.884368E-03 0.965E-02 0.04 1.0 T 5 -140.8751597 -0.693456E-03 0.501E-02 0.02 1.0 T 6 -140.8751887 -0.289761E-04 0.235E-02 0.02 1.0 T 7 -140.8752131 -0.243954E-04 0.899E-03 0.02 1.2 T 8 -140.8752181 -0.495988E-05 0.268E-03 0.02 3.9 T 9 -140.8752186 -0.487995E-06 0.178E-03 0.02 5.9 T 10 -140.8752187 -0.155721E-06 0.718E-04 0.02 14.5 T 11 -140.8752187 -0.372716E-07 0.264E-04 0.02 39.5 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.045 sec * total energy : -138.7611196 Eh change -0.6207175E-03 Eh gradient norm : 0.0087398 Eh/α predicted -0.4963690E-03 ( -20.03%) displ. norm : 0.5205421 α lambda -0.6697076E-03 maximum displ.: 0.2198767 α in ANC's #9, #12, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.8787092 -0.140879E+03 0.976E-02 0.01 0.0 T 2 -140.8627029 0.160062E-01 0.344E-01 0.13 1.0 T 3 -140.8772049 -0.145020E-01 0.118E-01 0.01 1.0 T 4 -140.8784850 -0.128008E-02 0.878E-02 0.03 1.0 T 5 -140.8790428 -0.557851E-03 0.547E-02 0.02 1.0 T 6 -140.8791121 -0.692777E-04 0.157E-02 0.02 1.0 T 7 -140.8791201 -0.792572E-05 0.543E-03 0.02 1.9 T 8 -140.8791208 -0.736563E-06 0.201E-03 0.02 5.2 T 9 -140.8791207 0.804252E-07 0.190E-03 0.02 5.5 T 10 -140.8791209 -0.227599E-06 0.946E-04 0.02 11.0 T 11 -140.8791210 -0.105516E-06 0.221E-04 0.02 47.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.035 sec * total energy : -138.7616330 Eh change -0.5133884E-03 Eh gradient norm : 0.0086991 Eh/α predicted -0.4255900E-03 ( -17.10%) displ. norm : 0.4748352 α lambda -0.5271836E-03 maximum displ.: 0.2202328 α in ANC's #12, #9, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.8825197 -0.140883E+03 0.816E-02 0.01 0.0 T 2 -140.8708298 0.116899E-01 0.281E-01 0.10 1.0 T 3 -140.8812180 -0.103882E-01 0.105E-01 0.01 1.0 T 4 -140.8824857 -0.126771E-02 0.652E-02 0.03 1.0 T 5 -140.8827134 -0.227700E-03 0.266E-02 0.02 1.0 T 6 -140.8827429 -0.295483E-04 0.929E-03 0.02 1.1 T 7 -140.8827496 -0.661421E-05 0.334E-03 0.02 3.1 T 8 -140.8827500 -0.436677E-06 0.115E-03 0.02 9.0 T 9 -140.8827499 0.964602E-07 0.123E-03 0.02 8.5 T 10 -140.8827500 -0.831216E-07 0.751E-04 0.02 13.9 T 11 -140.8827500 -0.559390E-07 0.228E-04 0.02 45.8 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.030 sec * total energy : -138.7620021 Eh change -0.3691203E-03 Eh gradient norm : 0.0063672 Eh/α predicted -0.3230279E-03 ( -12.49%) displ. norm : 0.5123527 α lambda -0.4105870E-03 maximum displ.: 0.2557348 α in ANC's #12, #9, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.8801131 -0.140880E+03 0.895E-02 0.01 0.0 T 2 -140.8673113 0.128017E-01 0.303E-01 0.11 1.0 T 3 -140.8774194 -0.101081E-01 0.143E-01 0.02 1.0 T 4 -140.8801561 -0.273671E-02 0.575E-02 0.03 1.0 T 5 -140.8803545 -0.198372E-03 0.209E-02 0.02 1.0 T 6 -140.8803682 -0.137639E-04 0.259E-02 0.02 1.0 T 7 -140.8803899 -0.216883E-04 0.410E-03 0.02 2.5 T 8 -140.8803908 -0.828038E-06 0.205E-03 0.02 5.1 T 9 -140.8803909 -0.137972E-06 0.132E-03 0.02 7.9 T 10 -140.8803910 -0.109601E-06 0.937E-04 0.02 11.1 T 11 -140.8803910 -0.355702E-07 0.247E-04 0.02 42.2 T SCC iter. ... 0 min, 0.258 sec gradient ... 0 min, 0.028 sec * total energy : -138.7622070 Eh change -0.2048685E-03 Eh gradient norm : 0.0112908 Eh/α predicted -0.2591898E-03 ( 26.52%) displ. norm : 0.2354495 α lambda -0.3299166E-03 maximum displ.: 0.1075501 α in ANC's #12, #11, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.8850789 -0.140885E+03 0.663E-02 0.01 0.0 T 2 -140.8817793 0.329961E-02 0.200E-01 0.05 1.0 T 3 -140.8816605 0.118722E-03 0.150E-01 0.02 1.0 T 4 -140.8849764 -0.331583E-02 0.405E-02 0.02 1.0 T 5 -140.8851366 -0.160214E-03 0.321E-02 0.02 1.0 T 6 -140.8851466 -0.100291E-04 0.111E-02 0.02 1.0 T 7 -140.8851484 -0.178173E-05 0.145E-03 0.02 7.2 T 8 -140.8851484 0.577850E-08 0.107E-03 0.02 9.8 T 9 -140.8851484 -0.339121E-07 0.556E-04 0.02 18.7 T 10 -140.8851484 -0.107732E-08 0.288E-04 0.02 36.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7624155 Eh change -0.2085107E-03 Eh gradient norm : 0.0055412 Eh/α predicted -0.1741078E-03 ( -16.50%) displ. norm : 0.2594345 α lambda -0.2126118E-03 maximum displ.: 0.1536969 α in ANC's #12, #7, #4, ... * RMSD in coord.: 0.8393471 α energy gain -0.3397288E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9292474400367280E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010117 0.010285 0.010416 0.010530 0.010840 0.010982 0.011048 0.011063 0.011450 0.011605 Highest eigenvalues 2.137332 2.141880 2.153100 2.253621 2.254212 2.257884 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.8824525 -0.140882E+03 0.517E-02 0.02 0.0 T 2 -140.8808498 0.160269E-02 0.145E-01 0.04 1.0 T 3 -140.8808304 0.193777E-04 0.103E-01 0.01 1.0 T 4 -140.8822299 -0.139947E-02 0.486E-02 0.03 1.0 T 5 -140.8824827 -0.252796E-03 0.211E-02 0.02 1.0 T 6 -140.8824900 -0.725622E-05 0.749E-03 0.02 1.4 T 7 -140.8824926 -0.265113E-05 0.291E-03 0.02 3.6 T 8 -140.8824929 -0.293560E-06 0.129E-03 0.02 8.1 T 9 -140.8824930 -0.809465E-07 0.723E-04 0.02 14.4 T 10 -140.8824930 -0.207980E-07 0.524E-04 0.02 19.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7625660 Eh change -0.1504350E-03 Eh gradient norm : 0.0056413 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0722412 α lambda -0.1040644E-03 maximum displ.: 0.0334822 α in ANC's #18, #3, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.8832267 -0.140883E+03 0.283E-02 0.01 0.0 T 2 -140.8798755 0.335126E-02 0.155E-01 0.05 1.0 T 3 -140.8829067 -0.303127E-02 0.523E-02 0.01 1.0 T 4 -140.8832735 -0.366802E-03 0.899E-03 0.02 1.2 T 5 -140.8832715 0.201092E-05 0.100E-02 0.02 1.0 T 6 -140.8832730 -0.150965E-05 0.324E-03 0.02 3.2 T 7 -140.8832738 -0.762819E-06 0.114E-03 0.02 9.1 T 8 -140.8832739 -0.874645E-07 0.622E-04 0.02 16.8 T 9 -140.8832739 -0.981473E-08 0.388E-04 0.02 26.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -138.7626540 Eh change -0.8805399E-04 Eh gradient norm : 0.0025486 Eh/α predicted -0.5409992E-04 ( -38.56%) displ. norm : 0.2514209 α lambda -0.2457300E-03 maximum displ.: 0.1155764 α in ANC's #18, #3, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.8844208 -0.140884E+03 0.703E-02 0.01 0.0 T 2 -140.8799584 0.446239E-02 0.225E-01 0.06 1.0 T 3 -140.8803394 -0.381026E-03 0.162E-01 0.02 1.0 T 4 -140.8844469 -0.410745E-02 0.340E-02 0.02 1.0 T 5 -140.8845034 -0.564942E-04 0.218E-02 0.02 1.0 T 6 -140.8845064 -0.306967E-05 0.102E-02 0.02 1.0 T 7 -140.8845093 -0.289870E-05 0.609E-03 0.02 1.7 T 8 -140.8845131 -0.377846E-05 0.125E-03 0.02 8.3 T 9 -140.8845132 -0.437589E-07 0.846E-04 0.02 12.3 T 10 -140.8845132 -0.251149E-07 0.481E-04 0.02 21.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7628173 Eh change -0.1632998E-03 Eh gradient norm : 0.0052856 Eh/α predicted -0.1306318E-03 ( -20.00%) displ. norm : 0.2445780 α lambda -0.1432395E-03 maximum displ.: 0.1036872 α in ANC's #18, #3, #11, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.8841745 -0.140884E+03 0.694E-02 0.01 0.0 T 2 -140.8764355 0.773903E-02 0.272E-01 0.08 1.0 T 3 -140.8809637 -0.452820E-02 0.148E-01 0.02 1.0 T 4 -140.8842911 -0.332744E-02 0.245E-02 0.02 1.0 T 5 -140.8843028 -0.116828E-04 0.219E-02 0.02 1.0 T 6 -140.8843047 -0.191097E-05 0.126E-02 0.02 1.0 T 7 -140.8843220 -0.173020E-04 0.626E-03 0.02 1.7 T 8 -140.8843248 -0.281041E-05 0.120E-03 0.02 8.7 T 9 -140.8843249 -0.848928E-07 0.543E-04 0.02 19.2 T 10 -140.8843249 -0.626028E-08 0.414E-04 0.02 25.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7629348 Eh change -0.1175068E-03 Eh gradient norm : 0.0067861 Eh/α predicted -0.7592486E-04 ( -35.39%) displ. norm : 0.4270226 α lambda -0.2450341E-03 maximum displ.: 0.1789557 α in ANC's #3, #11, #18, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.8831506 -0.140883E+03 0.106E-01 0.02 0.0 T 2 -140.8733259 0.982469E-02 0.352E-01 0.09 1.0 T 3 -140.8768023 -0.347633E-02 0.205E-01 0.03 1.0 T 4 -140.8831222 -0.631992E-02 0.518E-02 0.03 1.0 T 5 -140.8833289 -0.206743E-03 0.356E-02 0.02 1.0 T 6 -140.8832948 0.341114E-04 0.272E-02 0.02 1.0 T 7 -140.8833914 -0.965989E-04 0.812E-03 0.02 1.3 T 8 -140.8833962 -0.476667E-05 0.188E-03 0.02 5.5 T 9 -140.8833963 -0.148895E-06 0.814E-04 0.02 12.8 T 10 -140.8833963 0.102026E-07 0.688E-04 0.02 15.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7631308 Eh change -0.1960265E-03 Eh gradient norm : 0.0056186 Eh/α predicted -0.1448707E-03 ( -26.10%) displ. norm : 0.4418144 α lambda -0.2327047E-03 maximum displ.: 0.1933541 α in ANC's #3, #11, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.8823514 -0.140882E+03 0.999E-02 0.02 0.0 T 2 -140.8724472 0.990420E-02 0.338E-01 0.09 1.0 T 3 -140.8770015 -0.455440E-02 0.190E-01 0.03 1.0 T 4 -140.8823029 -0.530135E-02 0.519E-02 0.03 1.0 T 5 -140.8825341 -0.231174E-03 0.340E-02 0.02 1.0 T 6 -140.8825008 0.332332E-04 0.249E-02 0.02 1.0 T 7 -140.8825793 -0.784417E-04 0.960E-03 0.02 1.1 T 8 -140.8825869 -0.764052E-05 0.163E-03 0.02 6.4 T 9 -140.8825870 -0.519945E-07 0.100E-03 0.02 10.4 T 10 -140.8825870 0.835928E-08 0.804E-04 0.02 13.0 T 11 -140.8825870 -0.237156E-07 0.304E-04 0.02 34.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -138.7633134 Eh change -0.1825045E-03 Eh gradient norm : 0.0035639 Eh/α predicted -0.1390660E-03 ( -23.80%) displ. norm : 0.4081446 α lambda -0.1981128E-03 maximum displ.: 0.1865365 α in ANC's #3, #11, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.8826157 -0.140883E+03 0.800E-02 0.02 0.0 T 2 -140.8743662 0.824956E-02 0.278E-01 0.08 1.0 T 3 -140.8792927 -0.492655E-02 0.152E-01 0.02 1.0 T 4 -140.8825738 -0.328106E-02 0.461E-02 0.03 1.0 T 5 -140.8827376 -0.163817E-03 0.298E-02 0.02 1.0 T 6 -140.8827030 0.346148E-04 0.231E-02 0.02 1.0 T 7 -140.8827748 -0.718011E-04 0.768E-03 0.02 1.4 T 8 -140.8827787 -0.391085E-05 0.124E-03 0.02 8.4 T 9 -140.8827787 -0.134051E-07 0.102E-03 0.02 10.2 T 10 -140.8827787 -0.803141E-08 0.605E-04 0.02 17.2 T 11 -140.8827787 -0.145209E-07 0.215E-04 0.02 48.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.028 sec * total energy : -138.7634693 Eh change -0.1559486E-03 Eh gradient norm : 0.0036105 Eh/α predicted -0.1156153E-03 ( -25.86%) displ. norm : 0.3985547 α lambda -0.1826731E-03 maximum displ.: 0.1893984 α in ANC's #3, #11, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.8834683 -0.140883E+03 0.695E-02 0.02 0.0 T 2 -140.8748618 0.860645E-02 0.254E-01 0.08 1.0 T 3 -140.8818284 -0.696662E-02 0.112E-01 0.02 1.0 T 4 -140.8834534 -0.162495E-02 0.435E-02 0.03 1.0 T 5 -140.8832912 0.162150E-03 0.542E-02 0.03 1.0 T 6 -140.8836039 -0.312693E-03 0.169E-02 0.02 1.0 T 7 -140.8836200 -0.160508E-04 0.454E-03 0.02 2.3 T 8 -140.8836201 -0.131286E-06 0.118E-03 0.02 8.9 T 9 -140.8836202 -0.542539E-07 0.806E-04 0.02 12.9 T 10 -140.8836202 -0.167962E-07 0.524E-04 0.02 19.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -138.7636126 Eh change -0.1432761E-03 Eh gradient norm : 0.0039993 Eh/α predicted -0.1058464E-03 ( -26.12%) displ. norm : 0.4055676 α lambda -0.1650601E-03 maximum displ.: 0.2006066 α in ANC's #3, #11, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.8843351 -0.140884E+03 0.653E-02 0.02 0.0 T 2 -140.8757151 0.861992E-02 0.243E-01 0.08 1.0 T 3 -140.8832936 -0.757845E-02 0.929E-02 0.02 1.0 T 4 -140.8841403 -0.846743E-03 0.577E-02 0.03 1.0 T 5 -140.8842328 -0.924458E-04 0.581E-02 0.03 1.0 T 6 -140.8844873 -0.254532E-03 0.943E-03 0.02 1.1 T 7 -140.8844888 -0.148593E-05 0.395E-03 0.03 2.6 T 8 -140.8844887 0.104126E-06 0.197E-03 0.03 5.3 T 9 -140.8844890 -0.345531E-06 0.120E-03 0.02 8.7 T 10 -140.8844892 -0.114681E-06 0.379E-04 0.02 27.5 T 11 -140.8844892 0.126462E-08 0.194E-04 0.02 53.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -138.7637427 Eh change -0.1301168E-03 Eh gradient norm : 0.0039434 Eh/α predicted -0.9611928E-04 ( -26.13%) displ. norm : 0.3724331 α lambda -0.1402082E-03 maximum displ.: 0.1927451 α in ANC's #3, #11, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.8853538 -0.140885E+03 0.581E-02 0.02 0.0 T 2 -140.8776401 0.771365E-02 0.230E-01 0.08 1.0 T 3 -140.8846128 -0.697263E-02 0.824E-02 0.02 1.0 T 4 -140.8852543 -0.641548E-03 0.584E-02 0.02 1.0 T 5 -140.8854456 -0.191321E-03 0.326E-02 0.03 1.0 T 6 -140.8854168 0.288634E-04 0.230E-02 0.02 1.0 T 7 -140.8854933 -0.765262E-04 0.443E-03 0.02 2.4 T 8 -140.8854944 -0.105529E-05 0.120E-03 0.02 8.7 T 9 -140.8854944 0.625636E-08 0.102E-03 0.02 10.2 T 10 -140.8854944 -0.448197E-07 0.341E-04 0.02 30.5 T 11 -140.8854944 -0.789925E-09 0.186E-04 0.02 56.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.028 sec * total energy : -138.7638480 Eh change -0.1053167E-03 Eh gradient norm : 0.0034743 Eh/α predicted -0.7982817E-04 ( -24.20%) displ. norm : 0.3104129 α lambda -0.1227433E-03 maximum displ.: 0.1666657 α in ANC's #3, #11, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.8865148 -0.140887E+03 0.487E-02 0.02 0.0 T 2 -140.8820064 0.450837E-02 0.185E-01 0.06 1.0 T 3 -140.8856047 -0.359832E-02 0.881E-02 0.02 1.0 T 4 -140.8865382 -0.933513E-03 0.356E-02 0.02 1.0 T 5 -140.8865647 -0.264995E-04 0.278E-02 0.02 1.0 T 6 -140.8864997 0.650285E-04 0.260E-02 0.02 1.0 T 7 -140.8865985 -0.987719E-04 0.403E-03 0.02 2.6 T 8 -140.8865996 -0.114216E-05 0.124E-03 0.02 8.4 T 9 -140.8865996 -0.126088E-07 0.687E-04 0.02 15.2 T 10 -140.8865996 -0.833467E-08 0.372E-04 0.02 28.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7639462 Eh change -0.9814318E-04 Eh gradient norm : 0.0027209 Eh/α predicted -0.6728614E-04 ( -31.44%) displ. norm : 0.3851559 α lambda -0.1446976E-03 maximum displ.: 0.2092151 α in ANC's #3, #11, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.8855557 -0.140886E+03 0.627E-02 0.01 0.0 T 2 -140.8743442 0.112115E-01 0.280E-01 0.09 1.0 T 3 -140.8849543 -0.106101E-01 0.842E-02 0.02 1.0 T 4 -140.8856882 -0.733862E-03 0.453E-02 0.02 1.0 T 5 -140.8857032 -0.150375E-04 0.304E-02 0.02 1.0 T 6 -140.8856553 0.479506E-04 0.278E-02 0.02 1.0 T 7 -140.8857570 -0.101782E-03 0.462E-03 0.02 2.3 T 8 -140.8857592 -0.218953E-05 0.159E-03 0.02 6.5 T 9 -140.8857593 -0.588436E-07 0.827E-04 0.02 12.6 T 10 -140.8857593 -0.803450E-08 0.391E-04 0.02 26.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7640610 Eh change -0.1148203E-03 Eh gradient norm : 0.0030908 Eh/α predicted -0.8308643E-04 ( -27.64%) displ. norm : 0.3989617 α lambda -0.1611193E-03 maximum displ.: 0.2129077 α in ANC's #3, #11, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.8864934 -0.140886E+03 0.737E-02 0.01 0.0 T 2 -140.8793143 0.717902E-02 0.262E-01 0.06 1.0 T 3 -140.8831514 -0.383703E-02 0.159E-01 0.03 1.0 T 4 -140.8865432 -0.339185E-02 0.390E-02 0.02 1.0 T 5 -140.8865547 -0.114461E-04 0.385E-02 0.02 1.0 T 6 -140.8865438 0.109122E-04 0.315E-02 0.01 1.0 T 7 -140.8866325 -0.887869E-04 0.753E-03 0.01 1.4 T 8 -140.8866381 -0.550964E-05 0.228E-03 0.01 4.6 T 9 -140.8866382 -0.116811E-06 0.864E-04 0.01 12.1 T 10 -140.8866382 -0.646838E-08 0.513E-04 0.01 20.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7641805 Eh change -0.1195475E-03 Eh gradient norm : 0.0047819 Eh/α predicted -0.9338359E-04 ( -21.89%) displ. norm : 0.4423644 α lambda -0.1559845E-03 maximum displ.: 0.2443090 α in ANC's #3, #11, #14, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.8838847 -0.140884E+03 0.792E-02 0.01 0.0 T 2 -140.8658303 0.180544E-01 0.363E-01 0.11 1.0 T 3 -140.8832146 -0.173842E-01 0.967E-02 0.02 1.0 T 4 -140.8840958 -0.881205E-03 0.488E-02 0.01 1.0 T 5 -140.8841209 -0.251711E-04 0.386E-02 0.01 1.0 T 6 -140.8842248 -0.103893E-03 0.240E-02 0.01 1.0 T 7 -140.8842588 -0.339694E-04 0.694E-03 0.01 1.5 T 8 -140.8842638 -0.498053E-05 0.194E-03 0.01 5.4 T 9 -140.8842638 -0.219648E-07 0.980E-04 0.01 10.6 T 10 -140.8842638 -0.419097E-07 0.507E-04 0.01 20.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7643060 Eh change -0.1255024E-03 Eh gradient norm : 0.0049805 Eh/α predicted -0.9326680E-04 ( -25.69%) displ. norm : 0.4363593 α lambda -0.1877985E-03 maximum displ.: 0.2359577 α in ANC's #3, #14, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.8839393 -0.140884E+03 0.910E-02 0.01 0.0 T 2 -140.8664313 0.175080E-01 0.386E-01 0.10 1.0 T 3 -140.8810932 -0.146619E-01 0.157E-01 0.03 1.0 T 4 -140.8840796 -0.298640E-02 0.486E-02 0.01 1.0 T 5 -140.8841329 -0.533862E-04 0.458E-02 0.01 1.0 T 6 -140.8842664 -0.133498E-03 0.284E-02 0.00 1.0 T 7 -140.8842976 -0.311216E-04 0.645E-03 0.01 1.6 T 8 -140.8842996 -0.206716E-05 0.202E-03 0.01 5.2 T 9 -140.8842996 0.159209E-07 0.126E-03 0.01 8.3 T 10 -140.8842997 -0.941040E-07 0.521E-04 0.01 20.0 T 11 -140.8842997 -0.853737E-08 0.398E-04 0.01 26.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -138.7644526 Eh change -0.1465946E-03 Eh gradient norm : 0.0046384 Eh/α predicted -0.1117802E-03 ( -23.75%) displ. norm : 0.4526209 α lambda -0.1960938E-03 maximum displ.: 0.2636230 α in ANC's #3, #11, #14, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.8824099 -0.140882E+03 0.904E-02 0.01 0.0 T 2 -140.8620955 0.203144E-01 0.408E-01 0.11 1.0 T 3 -140.8805879 -0.184924E-01 0.134E-01 0.03 1.0 T 4 -140.8825151 -0.192718E-02 0.556E-02 0.01 1.0 T 5 -140.8827116 -0.196501E-03 0.404E-02 0.01 1.0 T 6 -140.8828066 -0.950209E-04 0.244E-02 0.00 1.0 T 7 -140.8828282 -0.215799E-04 0.564E-03 0.00 1.9 T 8 -140.8828289 -0.757171E-06 0.193E-03 0.00 5.4 T 9 -140.8828291 -0.159874E-06 0.134E-03 0.00 7.8 T 10 -140.8828293 -0.150050E-06 0.474E-04 0.00 22.0 T 11 -140.8828293 -0.254983E-08 0.460E-04 0.00 22.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.028 sec * total energy : -138.7646081 Eh change -0.1554559E-03 Eh gradient norm : 0.0048270 Eh/α predicted -0.1181392E-03 ( -24.00%) displ. norm : 0.3998713 α lambda -0.2205603E-03 maximum displ.: 0.2357305 α in ANC's #3, #14, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.8845720 -0.140885E+03 0.101E-01 0.01 0.0 T 2 -140.8669705 0.176016E-01 0.419E-01 0.09 1.0 T 3 -140.8792755 -0.123050E-01 0.201E-01 0.05 1.0 T 4 -140.8847668 -0.549136E-02 0.424E-02 0.00 1.0 T 5 -140.8848521 -0.852792E-04 0.379E-02 0.01 1.0 T 6 -140.8849055 -0.533384E-04 0.222E-02 0.01 1.0 T 7 -140.8849258 -0.203822E-04 0.636E-03 0.00 1.6 T 8 -140.8849264 -0.605278E-06 0.153E-03 0.00 6.8 T 9 -140.8849267 -0.251662E-06 0.910E-04 0.00 11.5 T 10 -140.8849267 -0.258103E-07 0.599E-04 0.00 17.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -138.7647645 Eh change -0.1563753E-03 Eh gradient norm : 0.0047464 Eh/α predicted -0.1279154E-03 ( -18.20%) displ. norm : 0.5082046 α lambda -0.1992066E-03 maximum displ.: 0.3242995 α in ANC's #3, #11, #15, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.8814643 -0.140881E+03 0.106E-01 0.01 0.0 T 2 -140.8673224 0.141419E-01 0.410E-01 0.08 1.0 T 3 -140.8743560 -0.703359E-02 0.225E-01 0.06 1.0 T 4 -140.8816652 -0.730921E-02 0.391E-02 0.00 1.0 T 5 -140.8816870 -0.218135E-04 0.499E-02 0.01 1.0 T 6 -140.8817526 -0.655882E-04 0.158E-02 0.01 1.0 T 7 -140.8817577 -0.507447E-05 0.493E-03 0.00 2.1 T 8 -140.8817581 -0.465680E-06 0.143E-03 0.00 7.3 T 9 -140.8817582 -0.121266E-06 0.920E-04 0.00 11.3 T 10 -140.8817582 0.384134E-08 0.944E-04 0.00 11.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -138.7649073 Eh change -0.1428567E-03 Eh gradient norm : 0.0063670 Eh/α predicted -0.1253284E-03 ( -12.27%) displ. norm : 0.3190415 α lambda -0.2101794E-03 maximum displ.: 0.2151491 α in ANC's #3, #15, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.8839480 -0.140884E+03 0.908E-02 0.00 0.0 T 2 -140.8832446 0.703308E-03 0.271E-01 0.00 1.0 T 3 -140.8840453 -0.800685E-03 0.299E-02 0.01 1.0 T 4 -140.8834845 0.560808E-03 0.696E-02 0.01 1.0 T 5 -140.8825071 0.977409E-03 0.104E-01 0.03 1.0 T 6 -140.8840560 -0.154892E-02 0.166E-02 0.00 1.0 T 7 -140.8840608 -0.476456E-05 0.475E-03 0.00 2.2 T 8 -140.8840611 -0.268780E-06 0.106E-03 0.00 9.8 T 9 -140.8840611 -0.151990E-07 0.815E-04 0.00 12.8 T 10 -140.8840611 0.811269E-08 0.615E-04 0.00 17.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.028 sec * total energy : -138.7650638 Eh change -0.1565198E-03 Eh gradient norm : 0.0053311 Eh/α predicted -0.1157871E-03 ( -26.02%) displ. norm : 0.4853527 α lambda -0.2251985E-03 maximum displ.: 0.3432759 α in ANC's #3, #11, #15, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.8829009 -0.140883E+03 0.136E-01 0.01 0.0 T 2 -140.8762725 0.662840E-02 0.446E-01 0.04 1.0 T 3 -140.8746914 0.158109E-02 0.236E-01 0.07 1.0 T 4 -140.8830812 -0.838978E-02 0.387E-02 0.00 1.0 T 5 -140.8830153 0.658892E-04 0.656E-02 0.01 1.0 T 6 -140.8831645 -0.149234E-03 0.204E-02 0.01 1.0 T 7 -140.8831802 -0.157342E-04 0.579E-03 0.01 1.8 T 8 -140.8831811 -0.851378E-06 0.121E-03 0.00 8.6 T 9 -140.8831811 0.368945E-07 0.105E-03 0.00 9.9 T 10 -140.8831811 -0.174325E-07 0.938E-04 0.00 11.1 T 11 -140.8831811 -0.692894E-07 0.226E-04 0.00 46.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.028 sec * total energy : -138.7652467 Eh change -0.1828533E-03 Eh gradient norm : 0.0052494 Eh/α predicted -0.1391246E-03 ( -23.91%) displ. norm : 0.4216071 α lambda -0.2425300E-03 maximum displ.: 0.3123142 α in ANC's #3, #15, #11, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -140.8841625 -0.140884E+03 0.129E-01 0.01 0.0 T 2 -140.8795682 0.459432E-02 0.410E-01 0.03 1.0 T 3 -140.8776453 0.192289E-02 0.210E-01 0.06 1.0 T 4 -140.8842191 -0.657379E-02 0.424E-02 0.00 1.0 T 5 -140.8842459 -0.268156E-04 0.598E-02 0.01 1.0 T 6 -140.8843749 -0.128970E-03 0.188E-02 0.01 1.0 T 7 -140.8843893 -0.143875E-04 0.506E-03 0.01 2.1 T 8 -140.8843902 -0.915324E-06 0.141E-03 0.00 7.4 T 9 -140.8843902 0.952437E-08 0.982E-04 0.00 10.6 T 10 -140.8843902 -0.887684E-08 0.947E-04 0.00 11.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7654415 Eh change -0.1948111E-03 Eh gradient norm : 0.0054576 Eh/α predicted -0.1428216E-03 ( -26.69%) displ. norm : 0.5616053 α lambda -0.2660769E-03 maximum displ.: 0.4207482 α in ANC's #3, #11, #15, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -140.8818429 -0.140882E+03 0.162E-01 0.02 0.0 T 2 -140.8571476 0.246953E-01 0.600E-01 0.12 1.0 T 3 -140.8690970 -0.119494E-01 0.304E-01 0.09 1.0 T 4 -140.8822226 -0.131256E-01 0.529E-02 0.01 1.0 T 5 -140.8821596 0.629408E-04 0.776E-02 0.01 1.0 T 6 -140.8824568 -0.297194E-03 0.259E-02 0.01 1.0 T 7 -140.8824926 -0.357866E-04 0.843E-03 0.01 1.2 T 8 -140.8825001 -0.748851E-05 0.224E-03 0.00 4.7 T 9 -140.8825005 -0.396920E-06 0.106E-03 0.01 9.8 T 10 -140.8825005 0.172898E-07 0.113E-03 0.01 9.2 T 11 -140.8825005 -0.556858E-07 0.325E-04 0.01 32.0 T 12 -140.8825005 -0.633520E-08 0.217E-04 0.01 48.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.028 sec * total energy : -138.7656652 Eh change -0.2237165E-03 Eh gradient norm : 0.0065709 Eh/α predicted -0.1750045E-03 ( -21.77%) displ. norm : 0.4424124 α lambda -0.2723845E-03 maximum displ.: 0.3420109 α in ANC's #3, #15, #8, ... * RMSD in coord.: 0.7711940 α energy gain -0.3249682E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9238047965721551E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010099 0.010395 0.010446 0.010611 0.010880 0.011075 0.011155 0.011262 0.011578 0.011679 Highest eigenvalues 2.138300 2.139260 2.148357 2.252317 2.257507 2.258945 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -140.8831892 -0.140883E+03 0.122E-01 0.02 0.0 T 2 -140.8573590 0.258302E-01 0.515E-01 0.13 1.0 T 3 -140.8761872 -0.188282E-01 0.236E-01 0.06 1.0 T 4 -140.8834818 -0.729460E-02 0.499E-02 0.00 1.0 T 5 -140.8834695 0.123021E-04 0.647E-02 0.02 1.0 T 6 -140.8837318 -0.262309E-03 0.243E-02 0.01 1.0 T 7 -140.8837635 -0.316987E-04 0.673E-03 0.01 1.5 T 8 -140.8837688 -0.522586E-05 0.193E-03 0.01 5.4 T 9 -140.8837690 -0.231709E-06 0.926E-04 0.01 11.3 T 10 -140.8837690 0.264075E-07 0.849E-04 0.01 12.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.028 sec * total energy : -138.7658903 Eh change -0.2250543E-03 Eh gradient norm : 0.0064000 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0745423 α lambda -0.8292142E-04 maximum displ.: 0.0510379 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -140.8844242 -0.140884E+03 0.367E-02 0.01 0.0 T 2 -140.8724728 0.119514E-01 0.278E-01 0.07 1.0 T 3 -140.8844613 -0.119885E-01 0.415E-02 0.01 1.0 T 4 -140.8845523 -0.910096E-04 0.111E-02 0.00 1.0 T 5 -140.8845599 -0.761991E-05 0.902E-03 0.01 1.2 T 6 -140.8845590 0.874385E-06 0.426E-03 0.01 2.4 T 7 -140.8845605 -0.144038E-05 0.161E-03 0.01 6.5 T 8 -140.8845605 -0.523991E-08 0.442E-04 0.01 23.6 T 9 -140.8845605 -0.729634E-08 0.167E-04 0.01 62.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.029 sec * total energy : -138.7659877 Eh change -0.9744872E-04 Eh gradient norm : 0.0036503 Eh/α predicted -0.5812508E-04 ( -40.35%) displ. norm : 0.1885428 α lambda -0.1915937E-03 maximum displ.: 0.1297292 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -140.8846481 -0.140885E+03 0.741E-02 0.02 0.0 T 2 -140.8566879 0.279602E-01 0.432E-01 0.14 1.0 T 3 -140.8850748 -0.283869E-01 0.628E-02 0.01 1.0 T 4 -140.8851096 -0.348120E-04 0.334E-02 0.00 1.0 T 5 -140.8852078 -0.982174E-04 0.194E-02 0.01 1.0 T 6 -140.8851969 0.109782E-04 0.143E-02 0.01 1.0 T 7 -140.8852211 -0.242542E-04 0.446E-03 0.01 2.3 T 8 -140.8852227 -0.154319E-05 0.110E-03 0.01 9.5 T 9 -140.8852226 0.263609E-07 0.709E-04 0.01 14.7 T 10 -140.8852227 -0.561951E-07 0.448E-04 0.01 23.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -138.7661196 Eh change -0.1318457E-03 Eh gradient norm : 0.0022102 Eh/α predicted -0.9920291E-04 ( -24.76%) displ. norm : 0.1522326 α lambda -0.8153550E-04 maximum displ.: 0.1107545 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -140.8849126 -0.140885E+03 0.480E-02 0.02 0.0 T 2 -140.8648937 0.200188E-01 0.357E-01 0.10 1.0 T 3 -140.8851771 -0.202834E-01 0.283E-02 0.01 1.0 T 4 -140.8851894 -0.122942E-04 0.150E-02 0.01 1.0 T 5 -140.8851926 -0.324611E-05 0.115E-02 0.01 1.0 T 6 -140.8851894 0.328433E-05 0.707E-03 0.01 1.5 T 7 -140.8851944 -0.501946E-05 0.217E-03 0.01 4.8 T 8 -140.8851944 -0.569511E-08 0.729E-04 0.01 14.3 T 9 -140.8851944 -0.388136E-07 0.233E-04 0.01 44.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.028 sec * total energy : -138.7661876 Eh change -0.6801644E-04 Eh gradient norm : 0.0036959 Eh/α predicted -0.4171315E-04 ( -38.67%) displ. norm : 0.1634348 α lambda -0.8812654E-04 maximum displ.: 0.1156204 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -140.8849024 -0.140885E+03 0.358E-02 0.02 0.0 T 2 -140.8726066 0.122958E-01 0.280E-01 0.07 1.0 T 3 -140.8850034 -0.123968E-01 0.217E-02 0.01 1.0 T 4 -140.8850383 -0.348967E-04 0.162E-02 0.01 1.0 T 5 -140.8850333 0.502872E-05 0.105E-02 0.01 1.0 T 6 -140.8850397 -0.644288E-05 0.419E-03 0.01 2.5 T 7 -140.8850406 -0.861689E-06 0.147E-03 0.01 7.1 T 8 -140.8850406 0.242657E-07 0.760E-04 0.01 13.7 T 9 -140.8850406 -0.416120E-07 0.288E-04 0.01 36.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.029 sec * total energy : -138.7662695 Eh change -0.8188939E-04 Eh gradient norm : 0.0038315 Eh/α predicted -0.4524036E-04 ( -44.75%) displ. norm : 0.2569200 α lambda -0.1475353E-03 maximum displ.: 0.1753543 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -140.8845058 -0.140885E+03 0.534E-02 0.02 0.0 T 2 -140.8686578 0.158479E-01 0.330E-01 0.08 1.0 T 3 -140.8839402 -0.152824E-01 0.810E-02 0.03 1.0 T 4 -140.8847031 -0.762864E-03 0.179E-02 0.01 1.0 T 5 -140.8846855 0.175438E-04 0.141E-02 0.01 1.0 T 6 -140.8847024 -0.168366E-04 0.629E-03 0.01 1.7 T 7 -140.8847050 -0.263329E-05 0.139E-03 0.01 7.5 T 8 -140.8847050 -0.197876E-07 0.756E-04 0.01 13.8 T 9 -140.8847051 -0.276968E-07 0.450E-04 0.01 23.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.028 sec * total energy : -138.7664048 Eh change -0.1352983E-03 Eh gradient norm : 0.0031214 Eh/α predicted -0.7865085E-04 ( -41.87%) displ. norm : 0.3889386 α lambda -0.2070725E-03 maximum displ.: 0.2627240 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -140.8837409 -0.140884E+03 0.817E-02 0.02 0.0 T 2 -140.8645608 0.191801E-01 0.396E-01 0.09 1.0 T 3 -140.8799254 -0.153646E-01 0.174E-01 0.05 1.0 T 4 -140.8840190 -0.409362E-02 0.230E-02 0.01 1.0 T 5 -140.8839592 0.597825E-04 0.317E-02 0.01 1.0 T 6 -140.8840132 -0.539163E-04 0.105E-02 0.01 1.0 T 7 -140.8840252 -0.120079E-04 0.272E-03 0.01 3.8 T 8 -140.8840256 -0.470770E-06 0.108E-03 0.01 9.6 T 9 -140.8840256 0.418579E-07 0.751E-04 0.01 13.9 T 10 -140.8840256 -0.562915E-07 0.432E-04 0.01 24.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.028 sec * total energy : -138.7665916 Eh change -0.1868131E-03 Eh gradient norm : 0.0030373 Eh/α predicted -0.1191990E-03 ( -36.19%) displ. norm : 0.4644117 α lambda -0.2252011E-03 maximum displ.: 0.3137702 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -140.8827347 -0.140883E+03 0.103E-01 0.02 0.0 T 2 -140.8595555 0.231792E-01 0.458E-01 0.10 1.0 T 3 -140.8766006 -0.170451E-01 0.218E-01 0.07 1.0 T 4 -140.8831094 -0.650886E-02 0.277E-02 0.01 1.0 T 5 -140.8829984 0.110977E-03 0.463E-02 0.02 1.0 T 6 -140.8831025 -0.104069E-03 0.170E-02 0.01 1.0 T 7 -140.8831341 -0.315614E-04 0.420E-03 0.01 2.5 T 8 -140.8831353 -0.127917E-05 0.144E-03 0.01 7.2 T 9 -140.8831353 -0.173500E-08 0.939E-04 0.01 11.1 T 10 -140.8831354 -0.543797E-07 0.883E-04 0.01 11.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -138.7667982 Eh change -0.2066318E-03 Eh gradient norm : 0.0038853 Eh/α predicted -0.1368884E-03 ( -33.75%) displ. norm : 0.4939986 α lambda -0.2387381E-03 maximum displ.: 0.3344894 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -140.8820844 -0.140882E+03 0.111E-01 0.02 0.0 T 2 -140.8596961 0.223883E-01 0.470E-01 0.10 1.0 T 3 -140.8741167 -0.144206E-01 0.245E-01 0.08 1.0 T 4 -140.8824523 -0.833556E-02 0.290E-02 0.01 1.0 T 5 -140.8823557 0.965808E-04 0.499E-02 0.02 1.0 T 6 -140.8824424 -0.867433E-04 0.205E-02 0.02 1.0 T 7 -140.8824824 -0.399694E-04 0.481E-03 0.01 2.2 T 8 -140.8824839 -0.149069E-05 0.153E-03 0.01 6.8 T 9 -140.8824839 0.185534E-07 0.108E-03 0.01 9.7 T 10 -140.8824839 -0.727116E-07 0.989E-04 0.01 10.5 T 11 -140.8824840 -0.316887E-07 0.315E-04 0.01 33.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.028 sec * total energy : -138.7670232 Eh change -0.2249881E-03 Eh gradient norm : 0.0045172 Eh/α predicted -0.1485023E-03 ( -34.00%) displ. norm : 0.5370998 α lambda -0.2801345E-03 maximum displ.: 0.3648165 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -140.8816899 -0.140882E+03 0.123E-01 0.02 0.0 T 2 -140.8557222 0.259677E-01 0.511E-01 0.11 1.0 T 3 -140.8729074 -0.171852E-01 0.259E-01 0.08 1.0 T 4 -140.8821271 -0.921965E-02 0.344E-02 0.01 1.0 T 5 -140.8820226 0.104433E-03 0.551E-02 0.02 1.0 T 6 -140.8821390 -0.116364E-03 0.245E-02 0.02 1.0 T 7 -140.8821962 -0.571559E-04 0.613E-03 0.01 1.7 T 8 -140.8821989 -0.279150E-05 0.164E-03 0.01 6.3 T 9 -140.8821990 -0.479957E-07 0.117E-03 0.01 8.9 T 10 -140.8821990 -0.356985E-07 0.121E-03 0.01 8.6 T 11 -140.8821991 -0.546763E-07 0.407E-04 0.01 25.6 T 12 -140.8821991 -0.149122E-07 0.214E-04 0.01 48.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.029 sec * total energy : -138.7672925 Eh change -0.2692581E-03 Eh gradient norm : 0.0045076 Eh/α predicted -0.1804786E-03 ( -32.97%) displ. norm : 0.6259469 α lambda -0.3601485E-03 maximum displ.: 0.4272373 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -140.8815174 -0.140882E+03 0.143E-01 0.03 0.0 T 2 -140.8538900 0.276274E-01 0.550E-01 0.12 1.0 T 3 -140.8703582 -0.164682E-01 0.290E-01 0.10 1.0 T 4 -140.8819731 -0.116149E-01 0.433E-02 0.01 1.0 T 5 -140.8819005 0.725954E-04 0.607E-02 0.02 1.0 T 6 -140.8820328 -0.132337E-03 0.285E-02 0.02 1.0 T 7 -140.8821067 -0.738142E-04 0.757E-03 0.02 1.4 T 8 -140.8821110 -0.430651E-05 0.191E-03 0.01 5.5 T 9 -140.8821111 -0.124348E-06 0.138E-03 0.01 7.5 T 10 -140.8821111 -0.473479E-07 0.135E-03 0.01 7.7 T 11 -140.8821112 -0.690190E-07 0.459E-04 0.01 22.7 T 12 -140.8821112 -0.205293E-07 0.252E-04 0.01 41.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -138.7676398 Eh change -0.3473645E-03 Eh gradient norm : 0.0040737 Eh/α predicted -0.2506296E-03 ( -27.85%) displ. norm : 0.7240299 α lambda -0.4513592E-03 maximum displ.: 0.4976771 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -140.8809635 -0.140881E+03 0.170E-01 0.03 0.0 T 2 -140.8465255 0.344380E-01 0.618E-01 0.15 1.0 T 3 -140.8691928 -0.226674E-01 0.303E-01 0.10 1.0 T 4 -140.8813891 -0.121963E-01 0.655E-02 0.01 1.0 T 5 -140.8813920 -0.288287E-05 0.752E-02 0.03 1.0 T 6 -140.8817199 -0.327911E-03 0.365E-02 0.02 1.0 T 7 -140.8818418 -0.121911E-03 0.122E-02 0.02 1.0 T 8 -140.8818585 -0.167482E-04 0.243E-03 0.02 4.3 T 9 -140.8818591 -0.532189E-06 0.147E-03 0.02 7.1 T 10 -140.8818590 0.114648E-06 0.143E-03 0.02 7.3 T 11 -140.8818590 -0.788033E-07 0.710E-04 0.02 14.7 T 12 -140.8818591 -0.635350E-07 0.245E-04 0.02 42.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.028 sec * total energy : -138.7680749 Eh change -0.4350996E-03 Eh gradient norm : 0.0036968 Eh/α predicted -0.3439869E-03 ( -20.94%) displ. norm : 0.7918743 α lambda -0.5282528E-03 maximum displ.: 0.5493695 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -140.8807712 -0.140881E+03 0.185E-01 0.03 0.0 T 2 -140.8478816 0.328896E-01 0.623E-01 0.14 1.0 T 3 -140.8657127 -0.178311E-01 0.336E-01 0.13 1.0 T 4 -140.8811661 -0.154535E-01 0.666E-02 0.01 1.0 T 5 -140.8812067 -0.405481E-04 0.726E-02 0.03 1.0 T 6 -140.8814577 -0.250985E-03 0.344E-02 0.02 1.0 T 7 -140.8815716 -0.113957E-03 0.108E-02 0.02 1.0 T 8 -140.8815818 -0.101553E-04 0.297E-03 0.02 3.5 T 9 -140.8815828 -0.978305E-06 0.166E-03 0.02 6.3 T 10 -140.8815827 0.530804E-07 0.153E-03 0.02 6.8 T 11 -140.8815829 -0.137155E-06 0.544E-04 0.02 19.2 T 12 -140.8815829 -0.288423E-07 0.287E-04 0.02 36.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -138.7685794 Eh change -0.5045085E-03 Eh gradient norm : 0.0040236 Eh/α predicted -0.4297542E-03 ( -14.82%) displ. norm : 0.7977710 α lambda -0.5482142E-03 maximum displ.: 0.5595261 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -140.8805564 -0.140881E+03 0.177E-01 0.03 0.0 T 2 -140.8459302 0.346262E-01 0.602E-01 0.15 1.0 T 3 -140.8665402 -0.206099E-01 0.326E-01 0.12 1.0 T 4 -140.8808807 -0.143405E-01 0.707E-02 0.01 1.0 T 5 -140.8809477 -0.670395E-04 0.721E-02 0.03 1.0 T 6 -140.8812352 -0.287530E-03 0.334E-02 0.02 1.0 T 7 -140.8813510 -0.115774E-03 0.110E-02 0.02 1.0 T 8 -140.8813640 -0.130172E-04 0.273E-03 0.02 3.8 T 9 -140.8813649 -0.872381E-06 0.138E-03 0.02 7.6 T 10 -140.8813648 0.701961E-07 0.120E-03 0.02 8.7 T 11 -140.8813649 -0.564149E-07 0.535E-04 0.02 19.5 T 12 -140.8813649 -0.336716E-07 0.191E-04 0.02 54.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -138.7690638 Eh change -0.4843707E-03 Eh gradient norm : 0.0048032 Eh/α predicted -0.4485650E-03 ( -7.39%) displ. norm : 0.6851225 α lambda -0.4391837E-03 maximum displ.: 0.4890903 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -140.8812828 -0.140881E+03 0.117E-01 0.03 0.0 T 2 -140.8603454 0.209374E-01 0.428E-01 0.08 1.0 T 3 -140.8717793 -0.114339E-01 0.261E-01 0.09 1.0 T 4 -140.8814227 -0.964337E-02 0.510E-02 0.01 1.0 T 5 -140.8815307 -0.108000E-03 0.422E-02 0.02 1.0 T 6 -140.8815526 -0.219375E-04 0.160E-02 0.02 1.0 T 7 -140.8815783 -0.256980E-04 0.499E-03 0.02 2.1 T 8 -140.8815800 -0.173841E-05 0.136E-03 0.02 7.7 T 9 -140.8815801 -0.463239E-07 0.731E-04 0.02 14.3 T 10 -140.8815801 -0.374804E-07 0.656E-04 0.02 15.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -138.7694513 Eh change -0.3874895E-03 Eh gradient norm : 0.0060417 Eh/α predicted -0.3226672E-03 ( -16.73%) displ. norm : 0.5795447 α lambda -0.3967441E-03 maximum displ.: 0.4216165 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -140.8828645 -0.140883E+03 0.780E-02 0.03 0.0 T 2 -140.8638176 0.190469E-01 0.363E-01 0.08 1.0 T 3 -140.8815106 -0.176930E-01 0.110E-01 0.04 1.0 T 4 -140.8828567 -0.134616E-02 0.584E-02 0.01 1.0 T 5 -140.8830705 -0.213817E-03 0.151E-02 0.02 1.0 T 6 -140.8830736 -0.306859E-05 0.709E-03 0.02 1.5 T 7 -140.8830769 -0.325372E-05 0.214E-03 0.02 4.9 T 8 -140.8830770 -0.891541E-07 0.961E-04 0.02 10.9 T 9 -140.8830770 -0.867135E-08 0.416E-04 0.02 25.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -138.7698127 Eh change -0.3614329E-03 Eh gradient norm : 0.0072158 Eh/α predicted -0.2650004E-03 ( -26.68%) displ. norm : 0.5946382 α lambda -0.4447132E-03 maximum displ.: 0.4402266 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -140.8832893 -0.140883E+03 0.764E-02 0.03 0.0 T 2 -140.8642897 0.189996E-01 0.358E-01 0.08 1.0 T 3 -140.8824593 -0.181696E-01 0.894E-02 0.04 1.0 T 4 -140.8831567 -0.697396E-03 0.664E-02 0.01 1.0 T 5 -140.8834945 -0.337784E-03 0.110E-02 0.02 1.0 T 6 -140.8834981 -0.364592E-05 0.675E-03 0.02 1.5 T 7 -140.8834989 -0.836562E-06 0.203E-03 0.02 5.1 T 8 -140.8834991 -0.135623E-06 0.124E-03 0.02 8.4 T 9 -140.8834991 -0.603477E-07 0.495E-04 0.02 21.1 T 10 -140.8834991 0.143449E-07 0.383E-04 0.02 27.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -138.7702283 Eh change -0.4156173E-03 Eh gradient norm : 0.0069969 Eh/α predicted -0.3009859E-03 ( -27.58%) displ. norm : 0.5956270 α lambda -0.4808125E-03 maximum displ.: 0.4469433 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -140.8846599 -0.140885E+03 0.858E-02 0.03 0.0 T 2 -140.8588460 0.258139E-01 0.417E-01 0.10 1.0 T 3 -140.8835826 -0.247366E-01 0.106E-01 0.04 1.0 T 4 -140.8848180 -0.123548E-02 0.565E-02 0.01 1.0 T 5 -140.8849871 -0.169022E-03 0.196E-02 0.02 1.0 T 6 -140.8849924 -0.532744E-05 0.990E-03 0.02 1.1 T 7 -140.8849936 -0.123145E-05 0.287E-03 0.02 3.6 T 8 -140.8849931 0.491689E-06 0.250E-03 0.02 4.2 T 9 -140.8849938 -0.618214E-06 0.651E-04 0.02 16.0 T 10 -140.8849937 0.958801E-08 0.433E-04 0.02 24.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -138.7706696 Eh change -0.4412669E-03 Eh gradient norm : 0.0050973 Eh/α predicted -0.3256970E-03 ( -26.19%) displ. norm : 0.6363363 α lambda -0.4760703E-03 maximum displ.: 0.4815491 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -140.8831841 -0.140883E+03 0.921E-02 0.03 0.0 T 2 -140.8526952 0.304889E-01 0.452E-01 0.11 1.0 T 3 -140.8823159 -0.296207E-01 0.103E-01 0.04 1.0 T 4 -140.8833765 -0.106056E-02 0.615E-02 0.01 1.0 T 5 -140.8836049 -0.228405E-03 0.185E-02 0.02 1.0 T 6 -140.8836195 -0.146179E-04 0.943E-03 0.02 1.1 T 7 -140.8836211 -0.160962E-05 0.292E-03 0.02 3.6 T 8 -140.8836211 0.250495E-08 0.235E-03 0.02 4.4 T 9 -140.8836215 -0.433845E-06 0.678E-04 0.02 15.4 T 10 -140.8836215 0.177178E-07 0.519E-04 0.02 20.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -138.7711032 Eh change -0.4335717E-03 Eh gradient norm : 0.0033452 Eh/α predicted -0.3344249E-03 ( -22.87%) displ. norm : 0.6105686 α lambda -0.4287544E-03 maximum displ.: 0.4638790 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -140.8847200 -0.140885E+03 0.930E-02 0.04 0.0 T 2 -140.8511750 0.335450E-01 0.472E-01 0.13 1.0 T 3 -140.8842487 -0.330737E-01 0.911E-02 0.04 1.0 T 4 -140.8850212 -0.772533E-03 0.599E-02 0.01 1.0 T 5 -140.8852064 -0.185208E-03 0.193E-02 0.02 1.0 T 6 -140.8852312 -0.248074E-04 0.920E-03 0.02 1.1 T 7 -140.8852333 -0.207414E-05 0.278E-03 0.02 3.8 T 8 -140.8852336 -0.321408E-06 0.185E-03 0.02 5.6 T 9 -140.8852338 -0.149437E-06 0.716E-04 0.02 14.6 T 10 -140.8852338 0.652167E-08 0.484E-04 0.02 21.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.028 sec * total energy : -138.7714947 Eh change -0.3915150E-03 Eh gradient norm : 0.0043101 Eh/α predicted -0.2942974E-03 ( -24.83%) displ. norm : 0.6408081 α lambda -0.4185537E-03 maximum displ.: 0.4884434 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -140.8838154 -0.140884E+03 0.100E-01 0.04 0.0 T 2 -140.8451437 0.386717E-01 0.509E-01 0.15 1.0 T 3 -140.8837286 -0.385850E-01 0.841E-02 0.04 1.0 T 4 -140.8841755 -0.446816E-03 0.684E-02 0.01 1.0 T 5 -140.8844478 -0.272352E-03 0.257E-02 0.03 1.0 T 6 -140.8845124 -0.645837E-04 0.893E-03 0.02 1.2 T 7 -140.8845137 -0.131835E-05 0.337E-03 0.02 3.1 T 8 -140.8845147 -0.103595E-05 0.151E-03 0.02 6.9 T 9 -140.8845148 -0.178857E-07 0.604E-04 0.02 17.3 T 10 -140.8845148 -0.902816E-08 0.442E-04 0.02 23.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -138.7718838 Eh change -0.3891295E-03 Eh gradient norm : 0.0054841 Eh/α predicted -0.2952177E-03 ( -24.13%) displ. norm : 0.6410353 α lambda -0.4216818E-03 maximum displ.: 0.4892381 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -140.8841227 -0.140884E+03 0.103E-01 0.04 0.0 T 2 -140.8438064 0.403164E-01 0.521E-01 0.15 1.0 T 3 -140.8840985 -0.402921E-01 0.847E-02 0.04 1.0 T 4 -140.8845322 -0.433742E-03 0.711E-02 0.01 1.0 T 5 -140.8848166 -0.284372E-03 0.241E-02 0.03 1.0 T 6 -140.8848682 -0.516168E-04 0.960E-03 0.02 1.1 T 7 -140.8848710 -0.280599E-05 0.335E-03 0.02 3.1 T 8 -140.8848718 -0.812293E-06 0.161E-03 0.02 6.5 T 9 -140.8848720 -0.163725E-06 0.598E-04 0.02 17.4 T 10 -140.8848720 -0.374203E-08 0.404E-04 0.02 25.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -138.7722798 Eh change -0.3960191E-03 Eh gradient norm : 0.0057144 Eh/α predicted -0.2974818E-03 ( -24.88%) displ. norm : 0.7184866 α lambda -0.4879416E-03 maximum displ.: 0.5500345 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -140.8850408 -0.140885E+03 0.124E-01 0.05 0.0 T 2 -140.8384573 0.465835E-01 0.567E-01 0.20 1.0 T 3 -140.8855283 -0.470710E-01 0.870E-02 0.04 1.0 T 4 -140.8856469 -0.118611E-03 0.869E-02 0.01 1.0 T 5 -140.8859828 -0.335930E-03 0.428E-02 0.04 1.0 T 6 -140.8862143 -0.231516E-03 0.134E-02 0.03 1.0 T 7 -140.8862212 -0.682993E-05 0.450E-03 0.03 2.3 T 8 -140.8862220 -0.837202E-06 0.280E-03 0.02 3.7 T 9 -140.8862229 -0.885465E-06 0.986E-04 0.03 10.6 T 10 -140.8862230 -0.646070E-07 0.526E-04 0.03 19.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -138.7727331 Eh change -0.4532967E-03 Eh gradient norm : 0.0053896 Eh/α predicted -0.3699153E-03 ( -18.39%) displ. norm : 0.7807666 α lambda -0.5303604E-03 maximum displ.: 0.6030839 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -140.8839475 -0.140884E+03 0.136E-01 0.05 0.0 T 2 -140.8342595 0.496880E-01 0.589E-01 0.22 1.0 T 3 -140.8847751 -0.505156E-01 0.871E-02 0.04 1.0 T 4 -140.8845603 0.214758E-03 0.103E-01 0.01 1.0 T 5 -140.8850235 -0.463217E-03 0.528E-02 0.04 1.0 T 6 -140.8853797 -0.356176E-03 0.155E-02 0.03 1.0 T 7 -140.8853850 -0.530191E-05 0.484E-03 0.03 2.2 T 8 -140.8853852 -0.197561E-06 0.370E-03 0.03 2.8 T 9 -140.8853869 -0.168808E-05 0.126E-03 0.03 8.3 T 10 -140.8853870 -0.106793E-06 0.556E-04 0.03 18.8 T 11 -140.8853870 -0.806980E-08 0.323E-04 0.03 32.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -138.7732134 Eh change -0.4802993E-03 Eh gradient norm : 0.0041551 Eh/α predicted -0.4268375E-03 ( -11.13%) displ. norm : 0.8541760 α lambda -0.5571865E-03 maximum displ.: 0.6629773 α in ANC's #3, #1, #2, ... * RMSD in coord.: 1.2816974 α energy gain -0.7548225E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8989366357217501E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010077 0.010334 0.010403 0.010510 0.010795 0.010998 0.011119 0.011443 0.011476 0.011775 Highest eigenvalues 2.132757 2.135068 2.145186 2.247571 2.253294 2.255670 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -140.8847516 -0.140885E+03 0.146E-01 0.06 0.0 T 2 -140.8324830 0.522686E-01 0.604E-01 0.23 1.0 T 3 -140.8858708 -0.533878E-01 0.848E-02 0.04 1.0 T 4 -140.8853722 0.498578E-03 0.121E-01 0.01 1.0 T 5 -140.8860903 -0.718056E-03 0.489E-02 0.04 1.0 T 6 -140.8863885 -0.298236E-03 0.159E-02 0.03 1.0 T 7 -140.8863899 -0.134447E-05 0.462E-03 0.03 2.3 T 8 -140.8863889 0.956380E-06 0.425E-03 0.03 2.5 T 9 -140.8863912 -0.233841E-05 0.134E-03 0.03 7.8 T 10 -140.8863913 -0.883337E-07 0.610E-04 0.03 17.1 T 11 -140.8863914 -0.183912E-07 0.322E-04 0.03 32.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.028 sec * total energy : -138.7737052 Eh change -0.4917356E-03 Eh gradient norm : 0.0043888 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0752306 α lambda -0.9801908E-04 maximum displ.: 0.0452958 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -140.8880493 -0.140888E+03 0.162E-02 0.03 0.0 T 2 -140.8861695 0.187977E-02 0.109E-01 0.00 1.0 T 3 -140.8880592 -0.188967E-02 0.140E-02 0.03 1.0 T 4 -140.8880648 -0.564317E-05 0.990E-03 0.03 1.1 T 5 -140.8880664 -0.155185E-05 0.514E-03 0.03 2.0 T 6 -140.8880668 -0.382308E-06 0.188E-03 0.03 5.5 T 7 -140.8880668 -0.384273E-07 0.925E-04 0.03 11.3 T 8 -140.8880669 -0.587692E-07 0.322E-04 0.03 32.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -138.7737881 Eh change -0.8292178E-04 Eh gradient norm : 0.0017900 Eh/α predicted -0.4953894E-04 ( -40.26%) displ. norm : 0.3173504 α lambda -0.1813859E-03 maximum displ.: 0.1849909 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -140.8909474 -0.140891E+03 0.508E-02 0.04 0.0 T 2 -140.8841016 0.684576E-02 0.211E-01 0.02 1.0 T 3 -140.8904676 -0.636604E-02 0.663E-02 0.05 1.0 T 4 -140.8909924 -0.524772E-03 0.404E-02 0.03 1.0 T 5 -140.8910085 -0.160342E-04 0.153E-02 0.03 1.0 T 6 -140.8910140 -0.555583E-05 0.470E-03 0.03 2.2 T 7 -140.8910144 -0.437171E-06 0.159E-03 0.03 6.6 T 8 -140.8910144 0.230742E-08 0.927E-04 0.03 11.2 T 9 -140.8910145 -0.367332E-07 0.425E-04 0.03 24.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.028 sec * total energy : -138.7739625 Eh change -0.1744075E-03 Eh gradient norm : 0.0051756 Eh/α predicted -0.9475380E-04 ( -45.67%) displ. norm : 0.1779643 α lambda -0.1082262E-03 maximum displ.: 0.1096760 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -140.8906790 -0.140891E+03 0.298E-02 0.03 0.0 T 2 -140.8858096 0.486945E-02 0.177E-01 0.01 1.0 T 3 -140.8905422 -0.473261E-02 0.370E-02 0.04 1.0 T 4 -140.8907180 -0.175823E-03 0.186E-02 0.03 1.0 T 5 -140.8907204 -0.238332E-05 0.432E-03 0.03 2.4 T 6 -140.8907208 -0.425343E-06 0.234E-03 0.03 4.5 T 7 -140.8907209 -0.125862E-06 0.984E-04 0.03 10.6 T 8 -140.8907210 -0.551607E-07 0.320E-04 0.03 32.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -138.7740622 Eh change -0.9970436E-04 Eh gradient norm : 0.0049279 Eh/α predicted -0.5583072E-04 ( -44.00%) displ. norm : 0.3228916 α lambda -0.2072128E-03 maximum displ.: 0.1975159 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -140.8892970 -0.140889E+03 0.502E-02 0.04 0.0 T 2 -140.8822751 0.702185E-02 0.218E-01 0.02 1.0 T 3 -140.8881947 -0.591959E-02 0.895E-02 0.05 1.0 T 4 -140.8893557 -0.116097E-02 0.310E-02 0.03 1.0 T 5 -140.8893590 -0.329338E-05 0.154E-02 0.03 1.0 T 6 -140.8893594 -0.428252E-06 0.391E-03 0.03 2.7 T 7 -140.8893603 -0.833394E-06 0.224E-03 0.03 4.7 T 8 -140.8893606 -0.348171E-06 0.879E-04 0.03 11.9 T 9 -140.8893607 -0.648747E-07 0.284E-04 0.03 36.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7742407 Eh change -0.1785356E-03 Eh gradient norm : 0.0027946 Eh/α predicted -0.1144153E-03 ( -35.91%) displ. norm : 0.4083531 α lambda -0.2141632E-03 maximum displ.: 0.2555157 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -140.8874937 -0.140887E+03 0.678E-02 0.04 0.0 T 2 -140.8655247 0.219690E-01 0.380E-01 0.06 1.0 T 3 -140.8865482 -0.210234E-01 0.926E-02 0.06 1.0 T 4 -140.8877051 -0.115694E-02 0.387E-02 0.03 1.0 T 5 -140.8877053 -0.172535E-06 0.182E-02 0.03 1.0 T 6 -140.8877077 -0.244132E-05 0.599E-03 0.03 1.7 T 7 -140.8877111 -0.335422E-05 0.235E-03 0.03 4.4 T 8 -140.8877114 -0.290744E-06 0.823E-04 0.03 12.7 T 9 -140.8877114 -0.633102E-08 0.423E-04 0.03 24.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -138.7744177 Eh change -0.1769804E-03 Eh gradient norm : 0.0021990 Eh/α predicted -0.1249422E-03 ( -29.40%) displ. norm : 0.3691946 α lambda -0.1623268E-03 maximum displ.: 0.2356020 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -140.8869649 -0.140887E+03 0.547E-02 0.04 0.0 T 2 -140.8732423 0.137227E-01 0.300E-01 0.04 1.0 T 3 -140.8862891 -0.130468E-01 0.760E-02 0.05 1.0 T 4 -140.8870813 -0.792210E-03 0.338E-02 0.03 1.0 T 5 -140.8870842 -0.288990E-05 0.149E-02 0.03 1.0 T 6 -140.8870867 -0.254878E-05 0.519E-03 0.03 2.0 T 7 -140.8870895 -0.281317E-05 0.188E-03 0.03 5.5 T 8 -140.8870898 -0.233655E-06 0.765E-04 0.03 13.6 T 9 -140.8870898 -0.154222E-07 0.321E-04 0.03 32.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -138.7745594 Eh change -0.1417261E-03 Eh gradient norm : 0.0032296 Eh/α predicted -0.9222708E-04 ( -34.93%) displ. norm : 0.3636712 α lambda -0.1681633E-03 maximum displ.: 0.2344723 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -140.8873953 -0.140887E+03 0.528E-02 0.04 0.0 T 2 -140.8700424 0.173529E-01 0.335E-01 0.05 1.0 T 3 -140.8871371 -0.170947E-01 0.563E-02 0.05 1.0 T 4 -140.8875273 -0.390151E-03 0.339E-02 0.03 1.0 T 5 -140.8875464 -0.191367E-04 0.106E-02 0.04 1.0 T 6 -140.8875542 -0.781020E-05 0.501E-03 0.03 2.1 T 7 -140.8875562 -0.192720E-05 0.133E-03 0.03 7.9 T 8 -140.8875563 -0.960852E-07 0.728E-04 0.03 14.3 T 9 -140.8875563 -0.238717E-08 0.305E-04 0.03 34.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7747139 Eh change -0.1544258E-03 Eh gradient norm : 0.0036157 Eh/α predicted -0.9520663E-04 ( -38.35%) displ. norm : 0.4652639 α lambda -0.2318432E-03 maximum displ.: 0.3002051 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -140.8883039 -0.140888E+03 0.619E-02 0.04 0.0 T 2 -140.8676618 0.206422E-01 0.367E-01 0.06 1.0 T 3 -140.8879602 -0.202984E-01 0.650E-02 0.05 1.0 T 4 -140.8884507 -0.490504E-03 0.427E-02 0.03 1.0 T 5 -140.8884936 -0.429306E-04 0.937E-03 0.04 1.1 T 6 -140.8885035 -0.989980E-05 0.278E-03 0.03 3.7 T 7 -140.8885044 -0.866859E-06 0.134E-03 0.03 7.8 T 8 -140.8885044 -0.263779E-07 0.723E-04 0.03 14.4 T 9 -140.8885044 -0.699964E-08 0.420E-04 0.03 24.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7749254 Eh change -0.2115181E-03 Eh gradient norm : 0.0033848 Eh/α predicted -0.1410195E-03 ( -33.33%) displ. norm : 0.5977571 α lambda -0.2886030E-03 maximum displ.: 0.3865896 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -140.8886438 -0.140889E+03 0.786E-02 0.05 0.0 T 2 -140.8595675 0.290764E-01 0.437E-01 0.08 1.0 T 3 -140.8881104 -0.285429E-01 0.832E-02 0.05 1.0 T 4 -140.8889140 -0.803683E-03 0.519E-02 0.03 1.0 T 5 -140.8889482 -0.341639E-04 0.131E-02 0.04 1.0 T 6 -140.8889636 -0.153660E-04 0.551E-03 0.04 1.9 T 7 -140.8889642 -0.639221E-06 0.202E-03 0.03 5.2 T 8 -140.8889641 0.697206E-07 0.146E-03 0.03 7.2 T 9 -140.8889643 -0.141744E-06 0.583E-04 0.03 17.9 T 10 -140.8889643 -0.125821E-07 0.272E-04 0.03 38.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -138.7751829 Eh change -0.2575468E-03 Eh gradient norm : 0.0029240 Eh/α predicted -0.1958637E-03 ( -23.95%) displ. norm : 0.6527478 α lambda -0.2839832E-03 maximum displ.: 0.4233963 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -140.8884816 -0.140888E+03 0.828E-02 0.05 0.0 T 2 -140.8605820 0.278996E-01 0.431E-01 0.08 1.0 T 3 -140.8876696 -0.270876E-01 0.947E-02 0.06 1.0 T 4 -140.8887315 -0.106189E-02 0.549E-02 0.03 1.0 T 5 -140.8887680 -0.365607E-04 0.164E-02 0.04 1.0 T 6 -140.8887890 -0.209895E-04 0.676E-03 0.04 1.5 T 7 -140.8887893 -0.322032E-06 0.236E-03 0.04 4.4 T 8 -140.8887892 0.174231E-06 0.199E-03 0.04 5.2 T 9 -140.8887895 -0.387955E-06 0.682E-04 0.04 15.3 T 10 -140.8887896 -0.898405E-08 0.319E-04 0.04 32.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.029 sec * total energy : -138.7754357 Eh change -0.2527802E-03 Eh gradient norm : 0.0026410 Eh/α predicted -0.2024920E-03 ( -19.89%) displ. norm : 0.6781374 α lambda -0.2745156E-03 maximum displ.: 0.4407896 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -140.8881793 -0.140888E+03 0.886E-02 0.05 0.0 T 2 -140.8561146 0.320647E-01 0.464E-01 0.09 1.0 T 3 -140.8874641 -0.313495E-01 0.953E-02 0.06 1.0 T 4 -140.8884663 -0.100215E-02 0.582E-02 0.03 1.0 T 5 -140.8885270 -0.607069E-04 0.191E-02 0.04 1.0 T 6 -140.8885575 -0.305554E-04 0.769E-03 0.04 1.4 T 7 -140.8885578 -0.245086E-06 0.262E-03 0.04 4.0 T 8 -140.8885577 0.981508E-07 0.204E-03 0.04 5.1 T 9 -140.8885581 -0.373542E-06 0.797E-04 0.04 13.1 T 10 -140.8885581 -0.537210E-08 0.391E-04 0.04 26.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -138.7756863 Eh change -0.2505478E-03 Eh gradient norm : 0.0025187 Eh/α predicted -0.2003796E-03 ( -20.02%) displ. norm : 0.7384626 α lambda -0.3028828E-03 maximum displ.: 0.4802260 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -140.8879584 -0.140888E+03 0.969E-02 0.05 0.0 T 2 -140.8529429 0.350154E-01 0.487E-01 0.09 1.0 T 3 -140.8871694 -0.342265E-01 0.101E-01 0.06 1.0 T 4 -140.8882188 -0.104938E-02 0.673E-02 0.03 1.0 T 5 -140.8883580 -0.139187E-03 0.212E-02 0.04 1.0 T 6 -140.8883954 -0.373935E-04 0.890E-03 0.04 1.2 T 7 -140.8883965 -0.113940E-05 0.329E-03 0.04 3.2 T 8 -140.8883971 -0.575829E-06 0.192E-03 0.04 5.4 T 9 -140.8883974 -0.248751E-06 0.921E-04 0.04 11.3 T 10 -140.8883974 0.123561E-08 0.469E-04 0.04 22.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -138.7759684 Eh change -0.2820884E-03 Eh gradient norm : 0.0027545 Eh/α predicted -0.2340292E-03 ( -17.04%) displ. norm : 0.7984293 α lambda -0.3566510E-03 maximum displ.: 0.5184820 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -140.8881190 -0.140888E+03 0.109E-01 0.06 0.0 T 2 -140.8463190 0.418000E-01 0.534E-01 0.11 1.0 T 3 -140.8874868 -0.411678E-01 0.103E-01 0.06 1.0 T 4 -140.8883569 -0.870057E-03 0.808E-02 0.03 1.0 T 5 -140.8886642 -0.307325E-03 0.242E-02 0.04 1.0 T 6 -140.8887131 -0.488915E-04 0.115E-02 0.04 1.0 T 7 -140.8887173 -0.418706E-05 0.398E-03 0.04 2.6 T 8 -140.8887185 -0.128542E-05 0.180E-03 0.04 5.8 T 9 -140.8887186 -0.802030E-07 0.981E-04 0.04 10.6 T 10 -140.8887186 0.815231E-08 0.518E-04 0.04 20.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -138.7762963 Eh change -0.3279917E-03 Eh gradient norm : 0.0033557 Eh/α predicted -0.2920066E-03 ( -10.97%) displ. norm : 0.7756872 α lambda -0.3906715E-03 maximum displ.: 0.4982291 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -140.8898178 -0.140890E+03 0.111E-01 0.06 0.0 T 2 -140.8468817 0.429361E-01 0.542E-01 0.12 1.0 T 3 -140.8893074 -0.424257E-01 0.991E-02 0.06 1.0 T 4 -140.8899302 -0.622785E-03 0.872E-02 0.03 1.0 T 5 -140.8903925 -0.462240E-03 0.230E-02 0.04 1.0 T 6 -140.8904329 -0.404312E-04 0.123E-02 0.04 1.0 T 7 -140.8904362 -0.332293E-05 0.435E-03 0.04 2.4 T 8 -140.8904379 -0.169397E-05 0.165E-03 0.04 6.3 T 9 -140.8904379 -0.160559E-07 0.102E-03 0.04 10.2 T 10 -140.8904379 0.723901E-10 0.512E-04 0.04 20.4 T 11 -140.8904379 -0.166814E-07 0.290E-04 0.04 35.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -138.7766496 Eh change -0.3532846E-03 Eh gradient norm : 0.0038395 Eh/α predicted -0.3128694E-03 ( -11.44%) displ. norm : 0.8135387 α lambda -0.4054337E-03 maximum displ.: 0.5209951 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -140.8882371 -0.140888E+03 0.122E-01 0.06 0.0 T 2 -140.8391891 0.490480E-01 0.583E-01 0.14 1.0 T 3 -140.8877032 -0.485140E-01 0.105E-01 0.07 1.0 T 4 -140.8881750 -0.471876E-03 0.100E-01 0.02 1.0 T 5 -140.8889847 -0.809652E-03 0.231E-02 0.05 1.0 T 6 -140.8890333 -0.485733E-04 0.118E-02 0.04 1.0 T 7 -140.8890332 0.925315E-07 0.501E-03 0.04 2.1 T 8 -140.8890353 -0.208597E-05 0.194E-03 0.04 5.4 T 9 -140.8890353 0.271885E-08 0.973E-04 0.04 10.7 T 10 -140.8890353 -0.199325E-07 0.615E-04 0.04 17.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -138.7770250 Eh change -0.3753665E-03 Eh gradient norm : 0.0040541 Eh/α predicted -0.3368887E-03 ( -10.25%) displ. norm : 0.7695653 α lambda -0.4742183E-03 maximum displ.: 0.4587329 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -140.8934404 -0.140893E+03 0.135E-01 0.07 0.0 T 2 -140.8380254 0.554149E-01 0.625E-01 0.16 1.0 T 3 -140.8931162 -0.550907E-01 0.107E-01 0.07 1.0 T 4 -140.8932162 -0.100016E-03 0.109E-01 0.02 1.0 T 5 -140.8943915 -0.117532E-02 0.314E-02 0.05 1.0 T 6 -140.8944920 -0.100509E-03 0.125E-02 0.05 1.0 T 7 -140.8944958 -0.374378E-05 0.462E-03 0.04 2.3 T 8 -140.8944968 -0.101021E-05 0.243E-03 0.04 4.3 T 9 -140.8944967 0.291830E-07 0.106E-03 0.04 9.8 T 10 -140.8944968 -0.633319E-07 0.554E-04 0.04 18.8 T 11 -140.8944968 -0.136123E-07 0.375E-04 0.04 27.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.028 sec * total energy : -138.7773827 Eh change -0.3577507E-03 Eh gradient norm : 0.0044102 Eh/α predicted -0.3775332E-03 ( 5.53%) displ. norm : 0.8783173 α lambda -0.4634610E-03 maximum displ.: 0.5728276 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -140.8829624 -0.140883E+03 0.135E-01 0.07 0.0 T 2 -140.8274821 0.554803E-01 0.626E-01 0.15 1.0 T 3 -140.8821742 -0.546921E-01 0.119E-01 0.08 1.0 T 4 -140.8828325 -0.658303E-03 0.107E-01 0.02 1.0 T 5 -140.8838566 -0.102415E-02 0.283E-02 0.05 1.0 T 6 -140.8839390 -0.823797E-04 0.113E-02 0.05 1.0 T 7 -140.8839439 -0.484867E-05 0.469E-03 0.05 2.2 T 8 -140.8839456 -0.169956E-05 0.241E-03 0.05 4.3 T 9 -140.8839456 -0.108107E-07 0.843E-04 0.05 12.4 T 10 -140.8839456 -0.307044E-07 0.540E-04 0.05 19.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -138.7777428 Eh change -0.3600721E-03 Eh gradient norm : 0.0069565 Eh/α predicted -0.4104994E-03 ( 14.00%) displ. norm : 0.6105463 α lambda -0.3610991E-03 maximum displ.: 0.3938740 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -140.8814811 -0.140881E+03 0.105E-01 0.07 0.0 T 2 -140.8358939 0.455872E-01 0.563E-01 0.11 1.0 T 3 -140.8804078 -0.445140E-01 0.116E-01 0.08 1.0 T 4 -140.8820477 -0.163985E-02 0.528E-02 0.05 1.0 T 5 -140.8820551 -0.741233E-05 0.186E-02 0.05 1.0 T 6 -140.8820563 -0.121634E-05 0.115E-02 0.05 1.0 T 7 -140.8820667 -0.104401E-04 0.309E-03 0.05 3.4 T 8 -140.8820670 -0.214907E-06 0.215E-03 0.05 4.8 T 9 -140.8820673 -0.349751E-06 0.871E-04 0.05 12.0 T 10 -140.8820673 -0.185537E-08 0.483E-04 0.05 21.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.029 sec * total energy : -138.7780520 Eh change -0.3091716E-03 Eh gradient norm : 0.0079262 Eh/α predicted -0.2478589E-03 ( -19.83%) displ. norm : 0.5449325 α lambda -0.5477671E-03 maximum displ.: 0.3211372 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -140.8891635 -0.140889E+03 0.109E-01 0.07 0.0 T 2 -140.8438514 0.453121E-01 0.568E-01 0.10 1.0 T 3 -140.8871865 -0.433351E-01 0.149E-01 0.10 1.0 T 4 -140.8896424 -0.245594E-02 0.510E-02 0.06 1.0 T 5 -140.8897296 -0.871457E-04 0.260E-02 0.05 1.0 T 6 -140.8897214 0.818042E-05 0.148E-02 0.05 1.0 T 7 -140.8897423 -0.209287E-04 0.497E-03 0.05 2.1 T 8 -140.8897442 -0.186246E-05 0.245E-03 0.05 4.2 T 9 -140.8897446 -0.446252E-06 0.102E-03 0.05 10.2 T 10 -140.8897446 0.736387E-08 0.616E-04 0.05 16.9 T 11 -140.8897446 -0.193291E-07 0.337E-04 0.05 30.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.029 sec * total energy : -138.7784439 Eh change -0.3919583E-03 Eh gradient norm : 0.0061673 Eh/α predicted -0.3552143E-03 ( -9.37%) displ. norm : 0.7873948 α lambda -0.4350680E-03 maximum displ.: 0.4960114 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -140.8869461 -0.140887E+03 0.120E-01 0.07 0.0 T 2 -140.8336189 0.533272E-01 0.616E-01 0.12 1.0 T 3 -140.8868196 -0.532007E-01 0.949E-02 0.08 1.0 T 4 -140.8872062 -0.386517E-03 0.935E-02 0.04 1.0 T 5 -140.8876804 -0.474242E-03 0.218E-02 0.06 1.0 T 6 -140.8877265 -0.460993E-04 0.747E-03 0.05 1.4 T 7 -140.8877278 -0.133796E-05 0.347E-03 0.05 3.0 T 8 -140.8877281 -0.219899E-06 0.176E-03 0.05 5.9 T 9 -140.8877282 -0.137654E-06 0.121E-03 0.05 8.6 T 10 -140.8877282 -0.226180E-07 0.570E-04 0.05 18.3 T 11 -140.8877282 -0.472610E-08 0.276E-04 0.05 37.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.029 sec * total energy : -138.7787839 Eh change -0.3399120E-03 Eh gradient norm : 0.0072595 Eh/α predicted -0.3524030E-03 ( 3.67%) displ. norm : 0.6019536 α lambda -0.4543158E-03 maximum displ.: 0.3455274 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -140.8942820 -0.140894E+03 0.833E-02 0.05 0.0 T 2 -140.8938298 0.452265E-03 0.107E-01 0.07 1.0 T 3 -140.8905231 0.330667E-02 0.163E-01 0.01 1.0 T 4 -140.8932700 -0.274685E-02 0.102E-01 0.08 1.0 T 5 -140.8943074 -0.103740E-02 0.214E-02 0.05 1.0 T 6 -140.8942771 0.302351E-04 0.184E-02 0.06 1.0 T 7 -140.8943190 -0.418440E-04 0.503E-03 0.05 2.1 T 8 -140.8943209 -0.189502E-05 0.216E-03 0.05 4.8 T 9 -140.8943213 -0.448777E-06 0.113E-03 0.05 9.2 T 10 -140.8943213 -0.181646E-07 0.615E-04 0.05 17.0 T 11 -140.8943214 -0.410686E-07 0.172E-04 0.05 60.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.028 sec * total energy : -138.7790541 Eh change -0.2702305E-03 Eh gradient norm : 0.0080283 Eh/α predicted -0.3094729E-03 ( 14.52%) displ. norm : 0.6429147 α lambda -0.3643018E-03 maximum displ.: 0.4003754 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -140.8899599 -0.140890E+03 0.784E-02 0.06 0.0 T 2 -140.8773367 0.126231E-01 0.304E-01 0.02 1.0 T 3 -140.8890731 -0.117363E-01 0.920E-02 0.08 1.0 T 4 -140.8899347 -0.861618E-03 0.682E-02 0.04 1.0 T 5 -140.8899835 -0.487798E-04 0.303E-02 0.06 1.0 T 6 -140.8900834 -0.999274E-04 0.115E-02 0.06 1.0 T 7 -140.8900974 -0.139807E-04 0.530E-03 0.05 2.0 T 8 -140.8900986 -0.121636E-05 0.337E-03 0.05 3.1 T 9 -140.8901001 -0.153084E-05 0.794E-04 0.05 13.1 T 10 -140.8901001 0.295127E-07 0.628E-04 0.05 16.6 T 11 -140.8901001 -0.148486E-07 0.374E-04 0.05 27.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -138.7793081 Eh change -0.2540519E-03 Eh gradient norm : 0.0068312 Eh/α predicted -0.2574420E-03 ( 1.33%) displ. norm : 0.5011836 α lambda -0.3413981E-03 maximum displ.: 0.2817245 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -140.8910305 -0.140891E+03 0.653E-02 0.05 0.0 T 2 -140.8901604 0.870092E-03 0.913E-02 0.08 1.0 T 3 -140.8868448 0.331556E-02 0.170E-01 0.01 1.0 T 4 -140.8907960 -0.395121E-02 0.776E-02 0.06 1.0 T 5 -140.8909282 -0.132160E-03 0.313E-02 0.06 1.0 T 6 -140.8910230 -0.947973E-04 0.158E-02 0.06 1.0 T 7 -140.8910534 -0.303880E-04 0.692E-03 0.05 1.5 T 8 -140.8910585 -0.508057E-05 0.254E-03 0.05 4.1 T 9 -140.8910593 -0.866728E-06 0.712E-04 0.05 14.6 T 10 -140.8910593 -0.100780E-07 0.279E-04 0.05 37.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.028 sec * total energy : -138.7794903 Eh change -0.1821961E-03 Eh gradient norm : 0.0080983 Eh/α predicted -0.2135810E-03 ( 17.23%) displ. norm : 0.5357598 α lambda -0.2890858E-03 maximum displ.: 0.3157971 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -140.8876882 -0.140888E+03 0.660E-02 0.05 0.0 T 2 -140.8864698 0.121842E-02 0.102E-01 0.08 1.0 T 3 -140.8822549 0.421493E-02 0.195E-01 0.01 1.0 T 4 -140.8877169 -0.546209E-02 0.430E-02 0.05 1.0 T 5 -140.8877126 0.439448E-05 0.182E-02 0.05 1.0 T 6 -140.8877211 -0.853380E-05 0.668E-03 0.05 1.6 T 7 -140.8877221 -0.103256E-05 0.293E-03 0.05 3.6 T 8 -140.8877232 -0.111606E-05 0.127E-03 0.05 8.2 T 9 -140.8877232 0.465153E-08 0.538E-04 0.05 19.4 T 10 -140.8877232 0.310112E-08 0.473E-04 0.05 22.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.028 sec * total energy : -138.7797023 Eh change -0.2119771E-03 Eh gradient norm : 0.0055782 Eh/α predicted -0.1860349E-03 ( -12.24%) displ. norm : 0.4272765 α lambda -0.3092124E-03 maximum displ.: 0.2034851 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -140.8948696 -0.140895E+03 0.645E-02 0.04 0.0 T 2 -140.8912592 0.361040E-02 0.160E-01 0.11 1.0 T 3 -140.8927854 -0.152622E-02 0.130E-01 0.02 1.0 T 4 -140.8949569 -0.217147E-02 0.393E-02 0.05 1.0 T 5 -140.8949302 0.266970E-04 0.174E-02 0.05 1.0 T 6 -140.8949541 -0.239540E-04 0.947E-03 0.05 1.1 T 7 -140.8949626 -0.845252E-05 0.280E-03 0.05 3.7 T 8 -140.8949633 -0.729089E-06 0.125E-03 0.05 8.3 T 9 -140.8949634 -0.731151E-07 0.599E-04 0.05 17.4 T 10 -140.8949634 -0.198938E-08 0.264E-04 0.05 39.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -138.7798239 Eh change -0.1216316E-03 Eh gradient norm : 0.0103210 Eh/α predicted -0.1828332E-03 ( 50.32%) displ. norm : 0.5192274 α lambda -0.2676544E-03 maximum displ.: 0.3042733 α in ANC's #3, #2, #1, ... * RMSD in coord.: 1.4101509 α energy gain -0.6610513E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8614598259787432E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010004 0.010105 0.010205 0.010295 0.010389 0.010795 0.010841 0.011151 0.011339 0.011483 0.011616 Highest eigenvalues 2.128092 2.128682 2.148624 2.248710 2.251465 2.252637 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -140.8908101 -0.140891E+03 0.665E-02 0.06 0.0 T 2 -140.8851774 0.563263E-02 0.214E-01 0.01 1.0 T 3 -140.8895083 -0.433085E-02 0.984E-02 0.08 1.0 T 4 -140.8905220 -0.101374E-02 0.601E-02 0.04 1.0 T 5 -140.8908298 -0.307736E-03 0.204E-02 0.06 1.0 T 6 -140.8908654 -0.356265E-04 0.944E-03 0.05 1.1 T 7 -140.8908729 -0.747816E-05 0.441E-03 0.05 2.4 T 8 -140.8908755 -0.261822E-05 0.136E-03 0.05 7.6 T 9 -140.8908755 -0.391904E-07 0.529E-04 0.05 19.7 T 10 -140.8908755 0.547811E-08 0.375E-04 0.05 27.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -138.7800067 Eh change -0.1827882E-03 Eh gradient norm : 0.0075647 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0708752 α lambda -0.1588454E-03 maximum displ.: 0.0238309 α in ANC's #2, #26, #8, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -140.8932513 -0.140893E+03 0.244E-02 0.05 0.0 T 2 -140.8929870 0.264254E-03 0.550E-02 0.06 1.0 T 3 -140.8928366 0.150490E-03 0.530E-02 0.04 1.0 T 4 -140.8931789 -0.342324E-03 0.256E-02 0.06 1.0 T 5 -140.8932561 -0.772557E-04 0.759E-03 0.05 1.4 T 6 -140.8932581 -0.199064E-05 0.328E-03 0.05 3.2 T 7 -140.8932581 0.457504E-07 0.168E-03 0.05 6.2 T 8 -140.8932582 -0.131294E-06 0.657E-04 0.05 15.9 T 9 -140.8932582 -0.508581E-08 0.396E-04 0.05 26.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.029 sec * total energy : -138.7801271 Eh change -0.1204109E-03 Eh gradient norm : 0.0027803 Eh/α predicted -0.8199969E-04 ( -31.90%) displ. norm : 0.1395337 α lambda -0.1410426E-03 maximum displ.: 0.0525604 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -140.8949720 -0.140895E+03 0.337E-02 0.05 0.0 T 2 -140.8945412 0.430835E-03 0.687E-02 0.07 1.0 T 3 -140.8942732 0.268013E-03 0.696E-02 0.03 1.0 T 4 -140.8948034 -0.530196E-03 0.408E-02 0.06 1.0 T 5 -140.8949747 -0.171340E-03 0.120E-02 0.05 1.0 T 6 -140.8949845 -0.978887E-05 0.647E-03 0.05 1.6 T 7 -140.8949854 -0.853544E-06 0.201E-03 0.05 5.2 T 8 -140.8949856 -0.237358E-06 0.938E-04 0.05 11.1 T 9 -140.8949856 -0.771436E-08 0.520E-04 0.05 20.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.028 sec * total energy : -138.7802221 Eh change -0.9493449E-04 Eh gradient norm : 0.0036349 Eh/α predicted -0.7189566E-04 ( -24.27%) displ. norm : 0.1514207 α lambda -0.8770520E-04 maximum displ.: 0.0629205 α in ANC's #2, #8, #3, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -140.8951501 -0.140895E+03 0.310E-02 0.05 0.0 T 2 -140.8942096 0.940428E-03 0.852E-02 0.08 1.0 T 3 -140.8950072 -0.797537E-03 0.371E-02 0.04 1.0 T 4 -140.8951132 -0.106081E-03 0.344E-02 0.06 1.0 T 5 -140.8951682 -0.549836E-04 0.783E-03 0.05 1.3 T 6 -140.8951682 0.233709E-07 0.607E-03 0.05 1.7 T 7 -140.8951700 -0.177022E-05 0.114E-03 0.05 9.2 T 8 -140.8951700 -0.524763E-07 0.654E-04 0.05 15.9 T 9 -140.8951700 0.774048E-08 0.496E-04 0.05 21.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -138.7802918 Eh change -0.6971041E-04 Eh gradient norm : 0.0050149 Eh/α predicted -0.4485848E-04 ( -35.65%) displ. norm : 0.2566858 α lambda -0.1344238E-03 maximum displ.: 0.1122645 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -140.8944772 -0.140894E+03 0.478E-02 0.05 0.0 T 2 -140.8922184 0.225883E-02 0.128E-01 0.09 1.0 T 3 -140.8943011 -0.208272E-02 0.477E-02 0.04 1.0 T 4 -140.8945101 -0.208953E-03 0.481E-02 0.05 1.0 T 5 -140.8945247 -0.146547E-04 0.909E-03 0.05 1.1 T 6 -140.8945286 -0.389182E-05 0.678E-03 0.05 1.5 T 7 -140.8945283 0.354643E-06 0.246E-03 0.05 4.2 T 8 -140.8945290 -0.728668E-06 0.898E-04 0.05 11.6 T 9 -140.8945289 0.445269E-07 0.791E-04 0.05 13.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -138.7803943 Eh change -0.1025174E-03 Eh gradient norm : 0.0044218 Eh/α predicted -0.7164052E-04 ( -30.12%) displ. norm : 0.2741067 α lambda -0.1163379E-03 maximum displ.: 0.1281555 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -140.8936993 -0.140894E+03 0.504E-02 0.04 0.0 T 2 -140.8899443 0.375494E-02 0.161E-01 0.11 1.0 T 3 -140.8937074 -0.376310E-02 0.370E-02 0.04 1.0 T 4 -140.8937159 -0.845771E-05 0.425E-02 0.04 1.0 T 5 -140.8937862 -0.703177E-04 0.902E-03 0.05 1.2 T 6 -140.8937879 -0.165932E-05 0.490E-03 0.05 2.1 T 7 -140.8937878 0.264451E-07 0.215E-03 0.05 4.9 T 8 -140.8937884 -0.523672E-06 0.921E-04 0.05 11.3 T 9 -140.8937884 0.666259E-08 0.525E-04 0.05 19.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.029 sec * total energy : -138.7804829 Eh change -0.8863905E-04 Eh gradient norm : 0.0028130 Eh/α predicted -0.6254121E-04 ( -29.44%) displ. norm : 0.2728725 α lambda -0.9506114E-04 maximum displ.: 0.1340582 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -140.8933867 -0.140893E+03 0.527E-02 0.04 0.0 T 2 -140.8879274 0.545937E-02 0.195E-01 0.13 1.0 T 3 -140.8935069 -0.557951E-02 0.310E-02 0.05 1.0 T 4 -140.8934832 0.236558E-04 0.389E-02 0.04 1.0 T 5 -140.8935326 -0.494354E-04 0.805E-03 0.05 1.3 T 6 -140.8935347 -0.204204E-05 0.380E-03 0.05 2.7 T 7 -140.8935343 0.370599E-06 0.212E-03 0.05 4.9 T 8 -140.8935348 -0.520872E-06 0.764E-04 0.05 13.6 T 9 -140.8935348 0.920042E-08 0.485E-04 0.05 21.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -138.7805598 Eh change -0.7683537E-04 Eh gradient norm : 0.0026066 Eh/α predicted -0.5107035E-04 ( -33.53%) displ. norm : 0.3070280 α lambda -0.1049505E-03 maximum displ.: 0.1557092 α in ANC's #2, #3, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -140.8935656 -0.140894E+03 0.622E-02 0.04 0.0 T 2 -140.8862166 0.734902E-02 0.228E-01 0.15 1.0 T 3 -140.8937866 -0.757000E-02 0.334E-02 0.04 1.0 T 4 -140.8937708 0.157599E-04 0.413E-02 0.04 1.0 T 5 -140.8938061 -0.352294E-04 0.851E-03 0.05 1.2 T 6 -140.8938085 -0.244658E-05 0.427E-03 0.05 2.4 T 7 -140.8938089 -0.415028E-06 0.243E-03 0.05 4.3 T 8 -140.8938096 -0.661066E-06 0.893E-04 0.05 11.7 T 9 -140.8938096 -0.134153E-07 0.557E-04 0.05 18.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.029 sec * total energy : -138.7806460 Eh change -0.8626455E-04 Eh gradient norm : 0.0030167 Eh/α predicted -0.5744200E-04 ( -33.41%) displ. norm : 0.3437897 α lambda -0.1112008E-03 maximum displ.: 0.1789274 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -140.8940910 -0.140894E+03 0.691E-02 0.04 0.0 T 2 -140.8857103 0.838066E-02 0.245E-01 0.16 1.0 T 3 -140.8943699 -0.865956E-02 0.368E-02 0.04 1.0 T 4 -140.8943763 -0.643857E-05 0.441E-02 0.04 1.0 T 5 -140.8943930 -0.167174E-04 0.943E-03 0.05 1.1 T 6 -140.8943967 -0.363854E-05 0.476E-03 0.05 2.2 T 7 -140.8943982 -0.154034E-05 0.233E-03 0.05 4.5 T 8 -140.8943986 -0.384836E-06 0.126E-03 0.05 8.3 T 9 -140.8943987 -0.620299E-07 0.736E-04 0.05 14.2 T 10 -140.8943987 -0.133779E-07 0.581E-04 0.05 17.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -138.7807356 Eh change -0.8953836E-04 Eh gradient norm : 0.0031186 Eh/α predicted -0.6217231E-04 ( -30.56%) displ. norm : 0.3453185 α lambda -0.9811690E-04 maximum displ.: 0.1846157 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -140.8948090 -0.140895E+03 0.642E-02 0.04 0.0 T 2 -140.8873075 0.750153E-02 0.231E-01 0.14 1.0 T 3 -140.8949822 -0.767474E-02 0.392E-02 0.04 1.0 T 4 -140.8950308 -0.486134E-04 0.433E-02 0.05 1.0 T 5 -140.8950405 -0.969856E-05 0.644E-03 0.05 1.6 T 6 -140.8950408 -0.304064E-06 0.359E-03 0.05 2.9 T 7 -140.8950415 -0.705589E-06 0.168E-03 0.05 6.2 T 8 -140.8950416 -0.124260E-06 0.879E-04 0.05 11.9 T 9 -140.8950416 0.364550E-07 0.712E-04 0.05 14.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.029 sec * total energy : -138.7808146 Eh change -0.7897126E-04 Eh gradient norm : 0.0030306 Eh/α predicted -0.5490923E-04 ( -30.47%) displ. norm : 0.3359269 α lambda -0.8764384E-04 maximum displ.: 0.1836167 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -140.8952514 -0.140895E+03 0.536E-02 0.04 0.0 T 2 -140.8911095 0.414194E-02 0.171E-01 0.10 1.0 T 3 -140.8950924 -0.398288E-02 0.523E-02 0.04 1.0 T 4 -140.8953273 -0.234959E-03 0.417E-02 0.05 1.0 T 5 -140.8953356 -0.826445E-05 0.761E-03 0.05 1.4 T 6 -140.8953387 -0.306136E-05 0.295E-03 0.05 3.5 T 7 -140.8953388 -0.193000E-06 0.166E-03 0.05 6.3 T 8 -140.8953390 -0.201286E-06 0.724E-04 0.05 14.4 T 9 -140.8953391 -0.295174E-08 0.351E-04 0.05 29.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.029 sec * total energy : -138.7808879 Eh change -0.7338156E-04 Eh gradient norm : 0.0023394 Eh/α predicted -0.4876858E-04 ( -33.54%) displ. norm : 0.3435513 α lambda -0.9321838E-04 maximum displ.: 0.1916134 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -140.8959287 -0.140896E+03 0.491E-02 0.05 0.0 T 2 -140.8958453 0.833815E-04 0.460E-02 0.05 1.0 T 3 -140.8938979 0.194745E-02 0.118E-01 0.02 1.0 T 4 -140.8953853 -0.148744E-02 0.760E-02 0.06 1.0 T 5 -140.8959286 -0.543324E-03 0.978E-03 0.05 1.1 T 6 -140.8959306 -0.200140E-05 0.492E-03 0.05 2.1 T 7 -140.8959333 -0.267704E-05 0.184E-03 0.05 5.7 T 8 -140.8959337 -0.400490E-06 0.771E-04 0.05 13.5 T 9 -140.8959338 -0.311777E-07 0.353E-04 0.05 29.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7809649 Eh change -0.7695985E-04 Eh gradient norm : 0.0024030 Eh/α predicted -0.5211226E-04 ( -32.29%) displ. norm : 0.3911380 α lambda -0.1021987E-03 maximum displ.: 0.2218620 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -140.8948148 -0.140895E+03 0.569E-02 0.05 0.0 T 2 -140.8946473 0.167460E-03 0.551E-02 0.06 1.0 T 3 -140.8910386 0.360871E-02 0.160E-01 0.02 1.0 T 4 -140.8943941 -0.335552E-02 0.749E-02 0.06 1.0 T 5 -140.8948206 -0.426527E-03 0.110E-02 0.05 1.0 T 6 -140.8948213 -0.697950E-06 0.440E-03 0.05 2.4 T 7 -140.8948223 -0.921857E-06 0.269E-03 0.05 3.9 T 8 -140.8948233 -0.984415E-06 0.100E-03 0.05 10.4 T 9 -140.8948232 0.123289E-07 0.564E-04 0.05 18.5 T 10 -140.8948233 -0.868610E-08 0.272E-04 0.05 38.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -138.7810434 Eh change -0.7845460E-04 Eh gradient norm : 0.0026536 Eh/α predicted -0.5892231E-04 ( -24.90%) displ. norm : 0.3685227 α lambda -0.9469547E-04 maximum displ.: 0.2131017 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -140.8949273 -0.140895E+03 0.633E-02 0.06 0.0 T 2 -140.8822779 0.126493E-01 0.302E-01 0.03 1.0 T 3 -140.8940889 -0.118110E-01 0.879E-02 0.07 1.0 T 4 -140.8950416 -0.952684E-03 0.438E-02 0.05 1.0 T 5 -140.8950475 -0.594535E-05 0.127E-02 0.05 1.0 T 6 -140.8950396 0.790708E-05 0.102E-02 0.05 1.0 T 7 -140.8950533 -0.136630E-04 0.298E-03 0.05 3.5 T 8 -140.8950538 -0.497575E-06 0.192E-03 0.05 5.4 T 9 -140.8950542 -0.411017E-06 0.548E-04 0.05 19.0 T 10 -140.8950542 -0.105222E-07 0.319E-04 0.05 32.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -138.7811160 Eh change -0.7262503E-04 Eh gradient norm : 0.0027969 Eh/α predicted -0.5377819E-04 ( -25.95%) displ. norm : 0.3321125 α lambda -0.7803901E-04 maximum displ.: 0.1974884 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -140.8944022 -0.140894E+03 0.550E-02 0.06 0.0 T 2 -140.8865392 0.786307E-02 0.239E-01 0.02 1.0 T 3 -140.8937151 -0.717592E-02 0.779E-02 0.07 1.0 T 4 -140.8944691 -0.754000E-03 0.407E-02 0.05 1.0 T 5 -140.8944815 -0.124393E-04 0.878E-03 0.05 1.2 T 6 -140.8944756 0.594911E-05 0.747E-03 0.05 1.4 T 7 -140.8944823 -0.677323E-05 0.283E-03 0.05 3.7 T 8 -140.8944830 -0.662485E-06 0.147E-03 0.05 7.1 T 9 -140.8944832 -0.226830E-06 0.426E-04 0.05 24.5 T 10 -140.8944832 -0.394419E-08 0.237E-04 0.05 44.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.029 sec * total energy : -138.7811830 Eh change -0.6701432E-04 Eh gradient norm : 0.0027403 Eh/α predicted -0.4332347E-04 ( -35.35%) displ. norm : 0.3481737 α lambda -0.9626504E-04 maximum displ.: 0.2108262 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -140.8944812 -0.140894E+03 0.585E-02 0.06 0.0 T 2 -140.8826428 0.118384E-01 0.292E-01 0.03 1.0 T 3 -140.8939289 -0.112861E-01 0.748E-02 0.07 1.0 T 4 -140.8945929 -0.664001E-03 0.399E-02 0.05 1.0 T 5 -140.8946002 -0.731127E-05 0.806E-03 0.05 1.3 T 6 -140.8945949 0.531099E-05 0.738E-03 0.05 1.4 T 7 -140.8946011 -0.619843E-05 0.251E-03 0.05 4.2 T 8 -140.8946015 -0.389211E-06 0.137E-03 0.05 7.6 T 9 -140.8946017 -0.184347E-06 0.574E-04 0.05 18.2 T 10 -140.8946017 -0.167956E-07 0.233E-04 0.05 44.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -138.7812659 Eh change -0.8288918E-04 Eh gradient norm : 0.0022739 Eh/α predicted -0.5397020E-04 ( -34.89%) displ. norm : 0.4293088 α lambda -0.1150085E-03 maximum displ.: 0.2630699 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -140.8939898 -0.140894E+03 0.660E-02 0.06 0.0 T 2 -140.8840336 0.995619E-02 0.271E-01 0.03 1.0 T 3 -140.8930920 -0.905840E-02 0.906E-02 0.08 1.0 T 4 -140.8940820 -0.990042E-03 0.472E-02 0.05 1.0 T 5 -140.8940915 -0.947696E-05 0.969E-03 0.05 1.1 T 6 -140.8940850 0.648267E-05 0.867E-03 0.06 1.2 T 7 -140.8940936 -0.860374E-05 0.310E-03 0.05 3.4 T 8 -140.8940942 -0.603260E-06 0.170E-03 0.05 6.1 T 9 -140.8940945 -0.313148E-06 0.576E-04 0.05 18.1 T 10 -140.8940946 -0.944107E-08 0.303E-04 0.05 34.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.029 sec * total energy : -138.7813599 Eh change -0.9401270E-04 Eh gradient norm : 0.0022952 Eh/α predicted -0.6810720E-04 ( -27.56%) displ. norm : 0.3981118 α lambda -0.9327559E-04 maximum displ.: 0.2480262 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -140.8944623 -0.140894E+03 0.532E-02 0.06 0.0 T 2 -140.8921927 0.226962E-02 0.137E-01 0.03 1.0 T 3 -140.8934056 -0.121283E-02 0.906E-02 0.08 1.0 T 4 -140.8944291 -0.102353E-02 0.436E-02 0.05 1.0 T 5 -140.8944870 -0.579392E-04 0.901E-03 0.06 1.2 T 6 -140.8944869 0.842623E-07 0.628E-03 0.06 1.7 T 7 -140.8944915 -0.454307E-05 0.208E-03 0.05 5.0 T 8 -140.8944916 -0.162504E-06 0.120E-03 0.05 8.7 T 9 -140.8944918 -0.144543E-06 0.319E-04 0.05 32.7 T 10 -140.8944918 0.896441E-08 0.317E-04 0.05 32.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -138.7814331 Eh change -0.7319452E-04 Eh gradient norm : 0.0025067 Eh/α predicted -0.5402990E-04 ( -26.18%) displ. norm : 0.3275050 α lambda -0.6554693E-04 maximum displ.: 0.2083075 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -140.8946186 -0.140895E+03 0.405E-02 0.05 0.0 T 2 -140.8945826 0.359914E-04 0.389E-02 0.05 1.0 T 3 -140.8940967 0.485947E-03 0.677E-02 0.07 1.0 T 4 -140.8934186 0.678038E-03 0.924E-02 0.04 1.0 T 5 -140.8946080 -0.118941E-02 0.991E-03 0.06 1.1 T 6 -140.8946212 -0.131704E-04 0.225E-03 0.05 4.6 T 7 -140.8946215 -0.298281E-06 0.104E-03 0.05 10.0 T 8 -140.8946215 -0.219211E-07 0.683E-04 0.05 15.3 T 9 -140.8946215 -0.248792E-07 0.237E-04 0.05 44.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7814853 Eh change -0.5224736E-04 Eh gradient norm : 0.0022287 Eh/α predicted -0.3629326E-04 ( -30.54%) displ. norm : 0.2790632 α lambda -0.5560259E-04 maximum displ.: 0.1815913 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -140.8957338 -0.140896E+03 0.323E-02 0.05 0.0 T 2 -140.8950636 0.670137E-03 0.705E-02 0.07 1.0 T 3 -140.8953015 -0.237870E-03 0.593E-02 0.04 1.0 T 4 -140.8957415 -0.439966E-03 0.273E-02 0.05 1.0 T 5 -140.8957360 0.552574E-05 0.863E-03 0.06 1.2 T 6 -140.8957457 -0.972661E-05 0.197E-03 0.05 5.3 T 7 -140.8957460 -0.315182E-06 0.562E-04 0.05 18.5 T 8 -140.8957460 -0.566894E-08 0.498E-04 0.05 20.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -138.7815293 Eh change -0.4397434E-04 Eh gradient norm : 0.0016381 Eh/α predicted -0.2996893E-04 ( -31.85%) displ. norm : 0.4095991 α lambda -0.4667566E-04 maximum displ.: 0.2668342 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -140.8953105 -0.140895E+03 0.508E-02 0.05 0.0 T 2 -140.8931241 0.218633E-02 0.126E-01 0.09 1.0 T 3 -140.8946362 -0.151210E-02 0.776E-02 0.04 1.0 T 4 -140.8953457 -0.709465E-03 0.431E-02 0.05 1.0 T 5 -140.8953036 0.421305E-04 0.187E-02 0.06 1.0 T 6 -140.8953527 -0.491696E-04 0.506E-03 0.05 2.1 T 7 -140.8953550 -0.222351E-05 0.139E-03 0.05 7.5 T 8 -140.8953551 -0.173423E-06 0.750E-04 0.05 13.9 T 9 -140.8953551 -0.271780E-08 0.339E-04 0.05 30.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7815767 Eh change -0.4735910E-04 Eh gradient norm : 0.0019092 Eh/α predicted -0.2508065E-04 ( -47.04%) displ. norm : 0.2608970 α lambda -0.3033296E-04 maximum displ.: 0.1715153 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -140.8967269 -0.140897E+03 0.265E-02 0.05 0.0 T 2 -140.8965983 0.128598E-03 0.363E-02 0.06 1.0 T 3 -140.8960125 0.585808E-03 0.711E-02 0.04 1.0 T 4 -140.8967156 -0.703097E-03 0.232E-02 0.06 1.0 T 5 -140.8967241 -0.851876E-05 0.656E-03 0.05 1.6 T 6 -140.8967300 -0.581475E-05 0.151E-03 0.05 6.9 T 7 -140.8967300 -0.621100E-07 0.443E-04 0.05 23.5 T 8 -140.8967300 0.128108E-08 0.264E-04 0.05 39.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -138.7816104 Eh change -0.3376642E-04 Eh gradient norm : 0.0020514 Eh/α predicted -0.1562626E-04 ( -53.72%) displ. norm : 0.2549854 α lambda -0.4343033E-04 maximum displ.: 0.1628493 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -140.8963275 -0.140896E+03 0.290E-02 0.05 0.0 T 2 -140.8962093 0.118259E-03 0.390E-02 0.05 1.0 T 3 -140.8957524 0.456863E-03 0.654E-02 0.07 1.0 T 4 -140.8962287 -0.476305E-03 0.324E-02 0.05 1.0 T 5 -140.8963263 -0.975222E-04 0.748E-03 0.06 1.4 T 6 -140.8963302 -0.396987E-05 0.221E-03 0.05 4.7 T 7 -140.8963305 -0.322209E-06 0.794E-04 0.05 13.1 T 8 -140.8963306 -0.482608E-07 0.484E-04 0.05 21.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -138.7816486 Eh change -0.3813461E-04 Eh gradient norm : 0.0018485 Eh/α predicted -0.2313051E-04 ( -39.35%) displ. norm : 0.5788051 α lambda -0.6724519E-04 maximum displ.: 0.3640934 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -140.8951866 -0.140895E+03 0.690E-02 0.06 0.0 T 2 -140.8893782 0.580837E-02 0.214E-01 0.03 1.0 T 3 -140.8936816 -0.430333E-02 0.111E-01 0.09 1.0 T 4 -140.8952286 -0.154699E-02 0.498E-02 0.05 1.0 T 5 -140.8952385 -0.991969E-05 0.181E-02 0.06 1.0 T 6 -140.8952464 -0.794988E-05 0.969E-03 0.06 1.1 T 7 -140.8952561 -0.964331E-05 0.418E-03 0.06 2.5 T 8 -140.8952580 -0.192488E-05 0.138E-03 0.06 7.5 T 9 -140.8952581 -0.835124E-07 0.702E-04 0.06 14.9 T 10 -140.8952581 -0.369579E-07 0.236E-04 0.06 44.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -138.7817237 Eh change -0.7513933E-04 Eh gradient norm : 0.0025540 Eh/α predicted -0.3863415E-04 ( -48.58%) displ. norm : 0.3791125 α lambda -0.6063277E-04 maximum displ.: 0.2405706 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -140.8951271 -0.140895E+03 0.457E-02 0.06 0.0 T 2 -140.8904358 0.469129E-02 0.189E-01 0.03 1.0 T 3 -140.8946487 -0.421284E-02 0.658E-02 0.07 1.0 T 4 -140.8951756 -0.526909E-03 0.297E-02 0.06 1.0 T 5 -140.8951809 -0.532240E-05 0.917E-03 0.06 1.1 T 6 -140.8951809 0.322663E-07 0.445E-03 0.06 2.3 T 7 -140.8951826 -0.167530E-05 0.171E-03 0.06 6.1 T 8 -140.8951827 -0.157966E-06 0.111E-03 0.06 9.4 T 9 -140.8951828 -0.985065E-07 0.338E-04 0.06 30.8 T 10 -140.8951828 -0.100189E-08 0.161E-04 0.06 64.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.029 sec * total energy : -138.7817748 Eh change -0.5107004E-04 Eh gradient norm : 0.0028565 Eh/α predicted -0.3467789E-04 ( -32.10%) displ. norm : 0.5595889 α lambda -0.9673333E-04 maximum displ.: 0.3542759 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -140.8952933 -0.140895E+03 0.682E-02 0.07 0.0 T 2 -140.8820565 0.132369E-01 0.318E-01 0.04 1.0 T 3 -140.8944572 -0.124007E-01 0.910E-02 0.08 1.0 T 4 -140.8954358 -0.978648E-03 0.409E-02 0.06 1.0 T 5 -140.8954412 -0.538853E-05 0.123E-02 0.06 1.0 T 6 -140.8954397 0.157103E-05 0.759E-03 0.06 1.4 T 7 -140.8954450 -0.537287E-05 0.284E-03 0.06 3.7 T 8 -140.8954454 -0.415924E-06 0.179E-03 0.06 5.8 T 9 -140.8954458 -0.314775E-06 0.561E-04 0.06 18.6 T 10 -140.8954458 -0.244103E-08 0.322E-04 0.06 32.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.029 sec * total energy : -138.7818641 Eh change -0.8933067E-04 Eh gradient norm : 0.0030835 Eh/α predicted -0.6351450E-04 ( -28.90%) displ. norm : 0.7274608 α lambda -0.1469088E-03 maximum displ.: 0.4601023 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -140.8949827 -0.140895E+03 0.891E-02 0.07 0.0 T 2 -140.8722582 0.227245E-01 0.420E-01 0.06 1.0 T 3 -140.8938302 -0.215720E-01 0.111E-01 0.09 1.0 T 4 -140.8952418 -0.141158E-02 0.519E-02 0.06 1.0 T 5 -140.8952512 -0.947560E-05 0.146E-02 0.06 1.0 T 6 -140.8952449 0.636483E-05 0.115E-02 0.07 1.0 T 7 -140.8952587 -0.138177E-04 0.374E-03 0.06 2.8 T 8 -140.8952595 -0.834165E-06 0.215E-03 0.06 4.9 T 9 -140.8952600 -0.473858E-06 0.848E-04 0.06 12.3 T 10 -140.8952600 -0.115502E-07 0.512E-04 0.06 20.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.029 sec * total energy : -138.7819964 Eh change -0.1322838E-03 Eh gradient norm : 0.0036372 Eh/α predicted -0.1123271E-03 ( -15.09%) displ. norm : 0.6471589 α lambda -0.1654305E-03 maximum displ.: 0.4029135 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -140.8968175 -0.140897E+03 0.779E-02 0.08 0.0 T 2 -140.8790436 0.177739E-01 0.374E-01 0.05 1.0 T 3 -140.8960022 -0.169587E-01 0.962E-02 0.09 1.0 T 4 -140.8970221 -0.101991E-02 0.433E-02 0.07 1.0 T 5 -140.8970275 -0.530673E-05 0.138E-02 0.07 1.0 T 6 -140.8970257 0.173342E-05 0.109E-02 0.07 1.0 T 7 -140.8970371 -0.113637E-04 0.255E-03 0.07 4.1 T 8 -140.8970372 -0.100087E-06 0.180E-03 0.07 5.8 T 9 -140.8970375 -0.339378E-06 0.869E-04 0.07 12.0 T 10 -140.8970375 -0.172342E-07 0.487E-04 0.07 21.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.029 sec * total energy : -138.7821358 Eh change -0.1393764E-03 Eh gradient norm : 0.0043003 Eh/α predicted -0.1173596E-03 ( -15.80%) displ. norm : 0.6330650 α lambda -0.1531678E-03 maximum displ.: 0.3958222 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.9383318 α energy gain -0.2311824E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8872874835019466E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010042 0.010123 0.010189 0.010277 0.010319 0.010682 0.010893 0.011019 0.011131 0.011414 0.011693 Highest eigenvalues 2.128219 2.136516 2.150651 2.248544 2.254092 2.254473 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -140.8958367 -0.140896E+03 0.719E-02 0.08 0.0 T 2 -140.8876904 0.814632E-02 0.262E-01 0.04 1.0 T 3 -140.8948226 -0.713221E-02 0.971E-02 0.09 1.0 T 4 -140.8958860 -0.106333E-02 0.479E-02 0.07 1.0 T 5 -140.8959221 -0.360975E-04 0.175E-02 0.07 1.0 T 6 -140.8959346 -0.125263E-04 0.121E-02 0.07 1.0 T 7 -140.8959494 -0.147915E-04 0.326E-03 0.07 3.2 T 8 -140.8959500 -0.655073E-06 0.170E-03 0.07 6.1 T 9 -140.8959503 -0.308134E-06 0.855E-04 0.07 12.2 T 10 -140.8959504 -0.146836E-07 0.418E-04 0.07 25.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -138.7822549 Eh change -0.1191021E-03 Eh gradient norm : 0.0045161 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0529818 α lambda -0.5238926E-04 maximum displ.: 0.0183695 α in ANC's #8, #6, #30, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -140.8967995 -0.140897E+03 0.122E-02 0.07 0.0 T 2 -140.8967133 0.861628E-04 0.254E-02 0.06 1.0 T 3 -140.8967461 -0.327978E-04 0.219E-02 0.07 1.0 T 4 -140.8967995 -0.533810E-04 0.882E-03 0.07 1.2 T 5 -140.8967953 0.423710E-05 0.716E-03 0.07 1.5 T 6 -140.8968014 -0.616892E-05 0.143E-03 0.07 7.3 T 7 -140.8968016 -0.185937E-06 0.684E-04 0.07 15.3 T 8 -140.8968016 -0.246924E-07 0.277E-04 0.07 37.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -138.7823088 Eh change -0.5391898E-04 Eh gradient norm : 0.0024080 Eh/α predicted -0.3318133E-04 ( -38.46%) displ. norm : 0.1550395 α lambda -0.1160799E-03 maximum displ.: 0.0542280 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -140.8975232 -0.140898E+03 0.300E-02 0.07 0.0 T 2 -140.8974354 0.878209E-04 0.388E-02 0.07 1.0 T 3 -140.8970072 0.428142E-03 0.626E-02 0.06 1.0 T 4 -140.8973309 -0.323711E-03 0.409E-02 0.08 1.0 T 5 -140.8975043 -0.173335E-03 0.135E-02 0.07 1.0 T 6 -140.8975273 -0.230817E-04 0.364E-03 0.07 2.9 T 7 -140.8975286 -0.125105E-05 0.150E-03 0.07 6.9 T 8 -140.8975287 -0.108757E-06 0.520E-04 0.07 20.1 T 9 -140.8975287 -0.502962E-08 0.388E-04 0.07 26.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.029 sec * total energy : -138.7823799 Eh change -0.7111283E-04 Eh gradient norm : 0.0026225 Eh/α predicted -0.5943590E-04 ( -16.42%) displ. norm : 0.0949503 α lambda -0.3514718E-04 maximum displ.: 0.0357122 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -140.8972753 -0.140897E+03 0.146E-02 0.07 0.0 T 2 -140.8972156 0.597301E-04 0.235E-02 0.06 1.0 T 3 -140.8971793 0.363372E-04 0.278E-02 0.07 1.0 T 4 -140.8972741 -0.948613E-04 0.126E-02 0.07 1.0 T 5 -140.8972713 0.283138E-05 0.687E-03 0.07 1.5 T 6 -140.8972771 -0.584438E-05 0.222E-03 0.07 4.7 T 7 -140.8972774 -0.279623E-06 0.473E-04 0.07 22.0 T 8 -140.8972774 -0.622987E-08 0.276E-04 0.07 37.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.029 sec * total energy : -138.7824085 Eh change -0.2857016E-04 Eh gradient norm : 0.0027708 Eh/α predicted -0.1773284E-04 ( -37.93%) displ. norm : 0.1766691 α lambda -0.6121767E-04 maximum displ.: 0.0676762 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -140.8966354 -0.140897E+03 0.242E-02 0.07 0.0 T 2 -140.8965317 0.103683E-03 0.367E-02 0.06 1.0 T 3 -140.8963635 0.168180E-03 0.458E-02 0.08 1.0 T 4 -140.8965924 -0.228856E-03 0.256E-02 0.06 1.0 T 5 -140.8966330 -0.406599E-04 0.812E-03 0.07 1.3 T 6 -140.8966396 -0.660419E-05 0.328E-03 0.07 3.2 T 7 -140.8966401 -0.502137E-06 0.788E-04 0.07 13.2 T 8 -140.8966402 -0.258717E-07 0.360E-04 0.07 29.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -138.7824542 Eh change -0.4568723E-04 Eh gradient norm : 0.0023109 Eh/α predicted -0.3156446E-04 ( -30.91%) displ. norm : 0.1899047 α lambda -0.4989752E-04 maximum displ.: 0.0772721 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -140.8961301 -0.140896E+03 0.255E-02 0.07 0.0 T 2 -140.8949912 0.113883E-02 0.925E-02 0.05 1.0 T 3 -140.8960632 -0.107195E-02 0.311E-02 0.07 1.0 T 4 -140.8961469 -0.837092E-04 0.164E-02 0.07 1.0 T 5 -140.8961449 0.202191E-05 0.647E-03 0.07 1.6 T 6 -140.8961477 -0.278152E-05 0.288E-03 0.07 3.6 T 7 -140.8961479 -0.278241E-06 0.692E-04 0.07 15.1 T 8 -140.8961479 -0.144672E-07 0.332E-04 0.07 31.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.029 sec * total energy : -138.7824926 Eh change -0.3842231E-04 Eh gradient norm : 0.0022521 Eh/α predicted -0.2587709E-04 ( -32.65%) displ. norm : 0.2012101 α lambda -0.4760750E-04 maximum displ.: 0.0865591 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -140.8959912 -0.140896E+03 0.274E-02 0.07 0.0 T 2 -140.8942245 0.176670E-02 0.113E-01 0.05 1.0 T 3 -140.8959367 -0.171221E-02 0.311E-02 0.07 1.0 T 4 -140.8960111 -0.744196E-04 0.180E-02 0.07 1.0 T 5 -140.8960158 -0.468436E-05 0.496E-03 0.07 2.1 T 6 -140.8960162 -0.408084E-06 0.247E-03 0.07 4.2 T 7 -140.8960163 -0.809621E-07 0.929E-04 0.07 11.2 T 8 -140.8960163 -0.726890E-07 0.386E-04 0.07 27.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -138.7825297 Eh change -0.3715307E-04 Eh gradient norm : 0.0020485 Eh/α predicted -0.2477485E-04 ( -33.32%) displ. norm : 0.1988393 α lambda -0.4309684E-04 maximum displ.: 0.0901292 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -140.8961496 -0.140896E+03 0.287E-02 0.07 0.0 T 2 -140.8939440 0.220556E-02 0.126E-01 0.05 1.0 T 3 -140.8961030 -0.215896E-02 0.307E-02 0.08 1.0 T 4 -140.8961619 -0.589467E-04 0.210E-02 0.07 1.0 T 5 -140.8961798 -0.178710E-04 0.362E-03 0.07 2.9 T 6 -140.8961796 0.168346E-06 0.232E-03 0.07 4.5 T 7 -140.8961798 -0.156153E-06 0.125E-03 0.07 8.3 T 8 -140.8961800 -0.161730E-06 0.515E-04 0.07 20.2 T 9 -140.8961800 -0.893525E-08 0.212E-04 0.07 49.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.029 sec * total energy : -138.7825617 Eh change -0.3193567E-04 Eh gradient norm : 0.0017855 Eh/α predicted -0.2241697E-04 ( -29.81%) displ. norm : 0.2255333 α lambda -0.2779726E-04 maximum displ.: 0.1084991 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -140.8964870 -0.140896E+03 0.316E-02 0.07 0.0 T 2 -140.8955835 0.903540E-03 0.818E-02 0.05 1.0 T 3 -140.8962324 -0.648875E-03 0.494E-02 0.08 1.0 T 4 -140.8964822 -0.249793E-03 0.262E-02 0.07 1.0 T 5 -140.8965013 -0.191014E-04 0.502E-03 0.07 2.1 T 6 -140.8965012 0.108188E-06 0.307E-03 0.07 3.4 T 7 -140.8965018 -0.667780E-06 0.151E-03 0.07 6.9 T 8 -140.8965020 -0.189942E-06 0.573E-04 0.07 18.2 T 9 -140.8965020 -0.137894E-07 0.392E-04 0.07 26.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.029 sec * total energy : -138.7825872 Eh change -0.2552597E-04 Eh gradient norm : 0.0017911 Eh/α predicted -0.1421353E-04 ( -44.32%) displ. norm : 0.0782422 α lambda -0.1225243E-04 maximum displ.: 0.0406998 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -140.8966036 -0.140897E+03 0.137E-02 0.07 0.0 T 2 -140.8964559 0.147686E-03 0.371E-02 0.08 1.0 T 3 -140.8965567 -0.100838E-03 0.201E-02 0.07 1.0 T 4 -140.8965969 -0.402045E-04 0.125E-02 0.07 1.0 T 5 -140.8966065 -0.956333E-05 0.338E-03 0.07 3.1 T 6 -140.8966073 -0.766267E-06 0.201E-03 0.07 5.2 T 7 -140.8966073 -0.358085E-07 0.485E-04 0.07 21.5 T 8 -140.8966073 -0.884953E-08 0.178E-04 0.07 58.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -138.7826019 Eh change -0.1472404E-04 Eh gradient norm : 0.0011031 Eh/α predicted -0.6143249E-05 ( -58.28%) displ. norm : 0.1127209 α lambda -0.1589485E-04 maximum displ.: 0.0576225 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -140.8963550 -0.140896E+03 0.255E-02 0.07 0.0 T 2 -140.8948654 0.148962E-02 0.108E-01 0.10 1.0 T 3 -140.8963525 -0.148706E-02 0.205E-02 0.07 1.0 T 4 -140.8963792 -0.267600E-04 0.179E-02 0.07 1.0 T 5 -140.8963900 -0.108139E-04 0.365E-03 0.07 2.9 T 6 -140.8963906 -0.574722E-06 0.230E-03 0.07 4.5 T 7 -140.8963907 -0.139352E-06 0.623E-04 0.07 16.7 T 8 -140.8963908 -0.176578E-08 0.299E-04 0.07 34.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -138.7826175 Eh change -0.1553419E-04 Eh gradient norm : 0.0007467 Eh/α predicted -0.7994463E-05 ( -48.54%) displ. norm : 0.0786661 α lambda -0.6279105E-05 maximum displ.: 0.0429313 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -140.8962601 -0.140896E+03 0.128E-02 0.07 0.0 T 2 -140.8961285 0.131682E-03 0.326E-02 0.08 1.0 T 3 -140.8962260 -0.975559E-04 0.174E-02 0.07 1.0 T 4 -140.8962523 -0.262932E-04 0.127E-02 0.07 1.0 T 5 -140.8962622 -0.989785E-05 0.227E-03 0.07 4.6 T 6 -140.8962628 -0.590733E-06 0.690E-04 0.07 15.1 T 7 -140.8962628 0.563048E-08 0.430E-04 0.07 24.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.029 sec * total energy : -138.7826244 Eh change -0.6935760E-05 Eh gradient norm : 0.0009463 Eh/α predicted -0.3148514E-05 ( -54.60%) displ. norm : 0.0986840 α lambda -0.7557757E-05 maximum displ.: 0.0534432 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -140.8962831 -0.140896E+03 0.172E-02 0.07 0.0 T 2 -140.8958915 0.391653E-03 0.554E-02 0.08 1.0 T 3 -140.8962543 -0.362844E-03 0.182E-02 0.07 1.0 T 4 -140.8962791 -0.247686E-04 0.154E-02 0.07 1.0 T 5 -140.8962899 -0.107754E-04 0.273E-03 0.07 3.8 T 6 -140.8962907 -0.800261E-06 0.739E-04 0.07 14.1 T 7 -140.8962907 -0.186984E-07 0.397E-04 0.07 26.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -138.7826329 Eh change -0.8501756E-05 Eh gradient norm : 0.0008445 Eh/α predicted -0.3796748E-05 ( -55.34%) displ. norm : 0.1181154 α lambda -0.7771241E-05 maximum displ.: 0.0652239 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -140.8962691 -0.140896E+03 0.181E-02 0.07 0.0 T 2 -140.8961549 0.114284E-03 0.310E-02 0.06 1.0 T 3 -140.8961438 0.110129E-04 0.320E-02 0.08 1.0 T 4 -140.8962698 -0.126001E-03 0.171E-02 0.07 1.0 T 5 -140.8962711 -0.121479E-05 0.226E-03 0.07 4.6 T 6 -140.8962713 -0.238097E-06 0.991E-04 0.07 10.5 T 7 -140.8962713 -0.309588E-07 0.388E-04 0.07 26.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -138.7826412 Eh change -0.8317087E-05 Eh gradient norm : 0.0006134 Eh/α predicted -0.3914154E-05 ( -52.94%) displ. norm : 0.1003021 α lambda -0.4998784E-05 maximum displ.: 0.0578412 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -140.8962489 -0.140896E+03 0.182E-02 0.07 0.0 T 2 -140.8951131 0.113573E-02 0.899E-02 0.05 1.0 T 3 -140.8962486 -0.113553E-02 0.161E-02 0.07 1.0 T 4 -140.8962572 -0.853890E-05 0.133E-02 0.07 1.0 T 5 -140.8962646 -0.746154E-05 0.252E-03 0.07 4.1 T 6 -140.8962648 -0.201574E-06 0.947E-04 0.07 11.0 T 7 -140.8962649 -0.491951E-08 0.462E-04 0.07 22.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.028 sec * total energy : -138.7826466 Eh change -0.5401919E-05 Eh gradient norm : 0.0005710 Eh/α predicted -0.2514449E-05 ( -53.45%) displ. norm : 0.0904801 α lambda -0.3915642E-05 maximum displ.: 0.0535915 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -140.8963041 -0.140896E+03 0.182E-02 0.07 0.0 T 2 -140.8949485 0.135557E-02 0.979E-02 0.05 1.0 T 3 -140.8963016 -0.135307E-02 0.178E-02 0.07 1.0 T 4 -140.8963136 -0.119538E-04 0.120E-02 0.07 1.0 T 5 -140.8963228 -0.927511E-05 0.326E-03 0.07 3.2 T 6 -140.8963231 -0.238350E-06 0.125E-03 0.07 8.3 T 7 -140.8963231 -0.247329E-07 0.485E-04 0.07 21.5 T 8 -140.8963231 -0.596671E-08 0.182E-04 0.07 57.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.028 sec * total energy : -138.7826508 Eh change -0.4206732E-05 Eh gradient norm : 0.0005701 Eh/α predicted -0.1967759E-05 ( -53.22%) displ. norm : 0.0887921 α lambda -0.3794114E-05 maximum displ.: 0.0537576 α in ANC's #4, #6, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 136 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0542082 Eh -34.0161 kcal/mol total RMSD : 3.9196900 a0 2.0742 Å total power (kW/mol): -1.0464966 (step) -6.6834 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.295 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 0.562 sec ( 2.641%) ANC generation ... 0 min, 0.056 sec ( 0.264%) coordinate transformation ... 0 min, 0.010 sec ( 0.048%) single point calculation ... 0 min, 20.540 sec ( 96.452%) optimization log ... 0 min, 0.046 sec ( 0.215%) hessian update ... 0 min, 0.012 sec ( 0.056%) rational function ... 0 min, 0.036 sec ( 0.171%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -3.41164257687467 3.67758689305290 8.09636856727532 Mo -3.51039993722018 2.41309109360766 6.65967186083922 N -2.36346010286485 1.01404675912884 7.15908403825575 C -0.94918131806323 0.87581432787488 6.93319278409771 C -0.27118142368551 2.08650942026266 7.60498514470499 N -0.98273086839965 3.28768032421461 7.19747098457867 C -1.09498312184965 4.29658791176539 8.24551721183220 C -2.38003249955233 4.03794434189296 9.03906412640290 C -0.54032310605830 3.83696981593566 5.92726250917445 C -1.78433823471880 4.34634315383417 5.17953984074940 N -2.74986713329444 3.28176319762622 5.09081288714195 H -2.65830985134895 4.93387543021103 9.60781514531933 H -2.22680061370149 3.21506082859667 9.75636694677562 H -1.17385339882498 5.28051386850386 7.77837172130322 H -0.21978093861888 4.29792849229746 8.90569695552624 H -1.49653004653062 4.71556639964812 4.18923666233088 H -2.21714984960306 5.18280631158380 5.74837689750439 H -0.07506608622146 3.04751901880022 5.33542205121557 H 0.18572464691143 4.64933761661699 6.05799899034042 H -0.55760254207373 -0.05868447851379 7.34976300637813 H -0.75278818718647 0.88661022950999 5.85413758267443 H -0.36645047721585 1.97203975157485 8.68730622170107 H 0.79380673005931 2.12608537822588 7.34545851376977 C -4.74247056061326 4.14917002564505 8.36937112912591 C -5.46314180036509 3.55966393112098 7.18379282498061 C -5.34623549964848 4.22975725938223 5.96194471383956 C -6.14146715038360 3.90087483966593 4.83235727424879 N -7.02882670942756 2.89217805318728 4.98652118502935 C -7.82733220996233 2.60697557068163 3.97313557182635 N -7.87401255967468 3.17650741843483 2.79666797233350 C -6.97759832833817 4.17343436102593 2.57311173944970 C -6.96454882337495 4.79554284681173 1.31252172959645 C -6.06990860932234 5.80075002171201 1.04878727357982 C -5.16326979690632 6.21328459697796 2.03016248627635 C -5.15857923355279 5.62203447351665 3.27008515293971 C -6.06261309901221 4.59353007452392 3.57589032989266 C -2.97925540993919 2.77082956952341 3.75564249494816 C -2.08778941708942 1.59773606415280 3.48451120958107 C -2.48123080300358 0.34589089072752 3.20443185785443 C -3.83232608300412 -0.12668184080794 2.99083073314858 N -4.78261104107923 0.76732299275894 2.69846553102632 C -6.00171904685964 0.31689867245111 2.43025085362774 N -6.40600519053962 -0.92418787521570 2.38818163124648 C -5.48211515135831 -1.87190801738334 2.68551746860219 C -5.86470995615463 -3.22403952349888 2.64295834797691 C -4.95553434264304 -4.20571350748396 2.93921283355240 C -3.64568724704676 -3.86865092781323 3.29908531364318 C -3.24669038424522 -2.55621250903164 3.34740576791459 C -4.14398145731179 -1.52256869979294 3.02145568405042 C -2.97040491999479 0.06848885752190 8.06751441779582 C -4.18291355628887 0.74891575243915 8.64286755977781 C -5.48983370589405 0.36296357719845 8.46490026693648 C -6.02570709122631 -0.61170570191462 7.57883328418345 N -5.17413231242213 -1.43079659628298 6.90866366625249 C -5.68951954162972 -2.34723038091577 6.11283136022221 N -6.94892104370716 -2.57646272528508 5.83829332318299 C -7.84941800845407 -1.76383530624369 6.45508950581354 C -9.21170007108990 -1.94992671574491 6.17423620086243 C -10.15989885379257 -1.15934008108301 6.77751786874926 C -9.77076574118963 -0.16473349917695 7.67394193459068 C -8.44001228503664 0.03683939597009 7.96273045544291 C -7.44345232353705 -0.75135570816596 7.36914663322593 H -4.79841813848309 5.25143717571531 8.39990812564522 H -5.13189589849164 3.75799251998566 9.32349388279303 H -6.36130765792246 2.96868210890757 7.33982505226495 H -4.74190932543524 5.13201484002862 5.91594114409193 H -8.53096272330813 1.79656646903252 4.14737926114273 H -7.67324685759952 4.45292190776615 0.57490870702940 H -6.06238067271943 6.27708273576487 0.08016369723098 H -4.46362581358038 7.00479599649440 1.80818852234227 H -4.44738937621781 5.95037782402609 4.01221947220095 H -2.79909156401300 3.55169997041170 3.00211819961225 H -4.01358082687889 2.42956468345907 3.66952605079715 H -1.02501686479606 1.79506909701942 3.56255164298076 H -1.71506054369977 -0.40924628774227 3.09219686665619 H -6.73996050785911 1.07155929359389 2.19611870853498 H -6.88640265831362 -3.45027359535689 2.38308168503821 H -5.24975483117788 -5.24373174789907 2.90742091722810 H -2.94501165310290 -4.65219463434345 3.54668528351377 H -2.23678945189406 -2.32058745776910 3.64676237966668 H -2.26921796054529 -0.20546931804465 8.87154510941864 H -3.28052736171387 -0.84037832720607 7.53170113345459 H -3.97777408071074 1.39516618492512 9.49522216795120 H -6.22465074822454 0.89209878507182 9.05797805276548 H -4.96885926073555 -2.99470507978896 5.62211285837670 H -9.47844957454273 -2.72609417802623 5.47364747479606 H -11.20698695986104 -1.30593169459882 6.55864768514630 H -10.51992049774876 0.45531215293800 8.14373858287420 H -8.17334490843166 0.82033175259202 8.65626893628565 N -4.65288241767719 1.27770136144876 5.68155976140702 H -4.59061423089253 0.27096050862050 5.68253992935827 H -5.55130133140286 1.52360423720031 5.28901847219821 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9165 N1-C8=1.4432 N1-C24=1.4381 Mo2-N1=1.9165 Mo2-N3=1.8768 Mo2-N6=2.7282 Mo2-N11=1.9479 Mo2-C24=2.7304 Mo2-C25=2.3243 Mo2-C26=2.6753 Mo2-C50=2.7876 Mo2-C51=2.6748 Mo2-N90=1.8844 N3-Mo2=1.8768 N3-C4=1.4389 N3-C50=1.4449 C4-N3=1.4389 C4-C5=1.5417 C4-H20=1.0955 C4-H21=1.0968 C5-C4=1.5417 C5-N6=1.4544 C5-H22=1.0925 C5-H23=1.0969 N6-Mo2=2.7282 N6-C5=1.4544 N6-C7=1.4591 N6-C9=1.4529 C7-N6=1.4591 C7-C8=1.5323 C7-H14=1.0920 C7-H15=1.0963 C8-N1=1.4432 C8-C7=1.5323 C8-H12=1.0971 C8-H13=1.1023 C9-N6=1.4529 C9-C10=1.5382 C9-H18=1.0909 C9-H19=1.0974 C10-C9=1.5382 C10-N11=1.4399 C10-H16=1.0954 C10-H17=1.1003 N11-Mo2=1.9479 N11-C10=1.4399 N11-C37=1.4479 H12-C8=1.0971 H13-C8=1.1023 H14-C7=1.0920 H15-C7=1.0963 H16-C10=1.0954 H17-C10=1.1003 H18-C9=1.0909 H19-C9=1.0974 H20-C4=1.0955 H21-C4=1.0968 H22-C5=1.0925 H23-C5=1.0969 C24-N1=1.4381 C24-Mo2=2.7304 C24-C25=1.5075 C24-H63=1.1041 C24-H64=1.1023 C25-Mo2=2.3243 C25-C24=1.5075 C25-C26=1.3984 C25-H65=1.0864 C26-Mo2=2.6753 C26-C25=1.3984 C26-C27=1.4200 C26-H66=1.0869 C27-C26=1.4200 C27-N28=1.3523 C27-C36=1.4369 N28-C27=1.3523 N28-C29=1.3213 C29-N28=1.3213 C29-N30=1.3079 C29-H67=1.0873 N30-C29=1.3079 N30-C31=1.3592 C31-N30=1.3592 C31-C32=1.4058 C31-C36=1.4210 C32-C31=1.4058 C32-C33=1.3713 C32-H68=1.0788 C33-C32=1.3713 C33-C34=1.3983 C33-H69=1.0794 C34-C33=1.3983 C34-C35=1.3737 C34-H70=1.0795 C35-C34=1.3737 C35-C36=1.4031 C35-H71=1.0791 C36-C27=1.4369 C36-C31=1.4210 C36-C35=1.4031 C37-N11=1.4479 C37-C38=1.4981 C37-H72=1.1000 C37-H73=1.0926 C38-C37=1.4981 C38-C39=1.3418 C38-H74=1.0838 C39-C38=1.3418 C39-C40=1.4472 C39-H75=1.0816 C40-C39=1.4472 C40-N41=1.3371 C40-C49=1.4306 N41-C40=1.3371 N41-C42=1.3270 C42-N41=1.3270 C42-N43=1.3060 C42-H76=1.0814 N43-C42=1.3060 N43-C44=1.3565 C44-N43=1.3565 C44-C45=1.4059 C44-C49=1.4232 C45-C44=1.4059 C45-C46=1.3704 C45-H77=1.0782 C46-C45=1.3704 C46-C47=1.3996 C46-H78=1.0794 C47-C46=1.3996 C47-C48=1.3726 C47-H79=1.0799 C48-C47=1.3726 C48-C49=1.4071 C48-H80=1.0794 C49-C40=1.4306 C49-C44=1.4232 C49-C48=1.4071 C50-Mo2=2.7876 C50-N3=1.4449 C50-C51=1.5047 C50-H81=1.1014 C50-H82=1.0997 C51-Mo2=2.6748 C51-C50=1.5047 C51-C52=1.3743 C51-H83=1.0891 C52-C51=1.3743 C52-C53=1.4221 C52-H84=1.0824 C53-C52=1.4221 C53-N54=1.3584 C53-C62=1.4400 N54-C53=1.3584 N54-C55=1.3186 C55-N54=1.3186 C55-N56=1.3092 C55-H85=1.0860 N56-C55=1.3092 N56-C57=1.3608 C57-N56=1.3608 C57-C58=1.4033 C57-C62=1.4232 C58-C57=1.4033 C58-C59=1.3741 C58-H86=1.0791 C59-C58=1.3741 C59-C60=1.3944 C59-H87=1.0797 C60-C59=1.3944 C60-C61=1.3766 C60-H88=1.0800 C61-C60=1.3766 C61-C62=1.4024 C61-H89=1.0798 C62-C53=1.4400 C62-C57=1.4232 C62-C61=1.4024 H63-C24=1.1041 H64-C24=1.1023 H65-C25=1.0864 H66-C26=1.0869 H67-C29=1.0873 H68-C32=1.0788 H69-C33=1.0794 H70-C34=1.0795 H71-C35=1.0791 H72-C37=1.1000 H73-C37=1.0926 H74-C38=1.0838 H75-C39=1.0816 H76-C42=1.0814 H77-C45=1.0782 H78-C46=1.0794 H79-C47=1.0799 H80-C48=1.0794 H81-C50=1.1014 H82-C50=1.0997 H83-C51=1.0891 H84-C52=1.0824 H85-C55=1.0860 H86-C58=1.0791 H87-C59=1.0797 H88-C60=1.0800 H89-C61=1.0798 N90-Mo2=1.8844 N90-H91=1.0087 N90-H92=1.0108 H91-N90=1.0087 H92-N90=1.0108 C H Rav=1.0890 sigma=0.0086 Rmin=1.0782 Rmax=1.1041 39 C C Rav=1.4230 sigma=0.0518 Rmin=1.3418 Rmax=1.5417 33 N H Rav=1.0097 sigma=0.0011 Rmin=1.0087 Rmax=1.0108 2 N C Rav=1.3825 sigma=0.0579 Rmin=1.3060 Rmax=1.4591 21 Mo C Rav=2.6385 sigma=0.1625 Rmin=2.3243 Rmax=2.7876 5 Mo N Rav=2.0708 sigma=0.3297 Rmin=1.8768 Rmax=2.7282 5 selected bond angles (degree) -------------------- C8-N1-Mo2=133.73 C24-N1-Mo2=108.12 C24-N1-C8=117.11 N3-Mo2-N1=105.12 N6-Mo2-N1= 65.98 N6-Mo2-N3= 67.69 N11-Mo2-N1=106.82 N11-Mo2-N3=107.95 N11-Mo2-N6= 69.76 C24-Mo2-N1= 30.04 C24-Mo2-N3=125.67 C24-Mo2-N6= 95.21 C24-Mo2-N11=113.39 C25-Mo2-N1= 63.18 C25-Mo2-N3=145.20 C25-Mo2-N6=125.15 C25-Mo2-N11=106.84 C25-Mo2-C24= 33.49 C26-Mo2-N1= 77.46 C26-Mo2-N3=174.25 C26-Mo2-N6=118.00 C26-Mo2-N11= 75.82 C26-Mo2-C24= 54.68 C26-Mo2-C25= 31.50 C50-Mo2-N1= 99.58 C50-Mo2-N3= 28.39 C50-Mo2-N6= 89.46 C50-Mo2-N11=134.93 C50-Mo2-C24=107.82 C50-Mo2-C25=117.63 C50-Mo2-C26=146.70 C51-Mo2-N1= 82.39 C51-Mo2-N3= 59.51 C51-Mo2-N6=106.63 C51-Mo2-N11=166.60 C51-Mo2-C24= 79.51 C51-Mo2-C25= 85.90 C51-Mo2-C26=116.32 C51-Mo2-C50= 31.89 N90-Mo2-N1=144.87 N90-Mo2-N3= 93.41 N90-Mo2-N6=149.00 N90-Mo2-N11= 95.01 N90-Mo2-C24=115.76 N90-Mo2-C25= 84.54 N90-Mo2-C26= 81.82 N90-Mo2-C50= 82.69 N90-Mo2-C51= 81.81 C4-N3-Mo2=129.09 C50-N3-Mo2=113.48 C50-N3-C4=116.66 C5-C4-N3=106.76 H20-C4-N3=111.94 H20-C4-C5=110.30 H21-C4-N3=109.24 H21-C4-C5=110.01 H21-C4-H20=108.57 N6-C5-C4=108.14 H22-C5-C4=108.12 H22-C5-N6=108.75 H23-C5-C4=110.62 H23-C5-N6=112.27 H23-C5-H22=108.84 C5-N6-Mo2=104.11 C7-N6-Mo2=106.98 C7-N6-C5=114.05 C9-N6-Mo2=103.35 C9-N6-C5=114.09 C9-N6-C7=112.95 C8-C7-N6=108.65 H14-C7-N6=108.74 H14-C7-C8=108.24 H15-C7-N6=111.84 H15-C7-C8=110.97 H15-C7-H14=108.31 C7-C8-N1=107.66 H12-C8-N1=111.18 H12-C8-C7=110.08 H13-C8-N1=109.76 H13-C8-C7=110.27 H13-C8-H12=107.91 C10-C9-N6=107.69 H18-C9-N6=109.30 H18-C9-C10=108.71 H19-C9-N6=112.16 H19-C9-C10=110.36 H19-C9-H18=108.55 N11-C10-C9=109.11 H16-C10-C9=109.79 H16-C10-N11=111.70 H17-C10-C9=108.58 H17-C10-N11=109.28 H17-C10-H16=108.33 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 29.88 N3-Mo2-N1-C24=222.32 N6-Mo2-N1-C8=333.31 N6-Mo2-N1-C24=165.76 N11-Mo2-N1-C8=275.34 N11-Mo2-N1-C24=107.79 C24-Mo2-N1-C8=167.55 C25-Mo2-N1-C8=174.61 C25-Mo2-N1-C24= 7.06 C26-Mo2-N1-C8=204.58 C26-Mo2-N1-C24= 37.03 C50-Mo2-N1-C8= 58.40 C50-Mo2-N1-C24=250.85 C51-Mo2-N1-C8= 85.38 C51-Mo2-N1-C24=277.82 N90-Mo2-N1-C8=149.30 N90-Mo2-N1-C24=341.75 C4-N3-Mo2-N1=272.61 C4-N3-Mo2-N6=328.09 C4-N3-Mo2-N11= 26.35 C4-N3-Mo2-C24=248.09 C4-N3-Mo2-C25=208.08 C4-N3-Mo2-C26=156.62 C4-N3-Mo2-C50=190.51 C4-N3-Mo2-C51=201.16 C4-N3-Mo2-N90=122.74 C50-N3-Mo2-N1= 82.09 C50-N3-Mo2-N6=137.57 C50-N3-Mo2-N11=195.84 C50-N3-Mo2-C24= 57.58 C50-N3-Mo2-C25= 17.57 C50-N3-Mo2-C26=326.11 C50-N3-Mo2-C51= 10.65 C50-N3-Mo2-N90=292.23 C5-C4-N3-Mo2= 59.02 C5-C4-N3-C50=249.81 H20-C4-N3-Mo2=179.82 H20-C4-N3-C50= 10.61 H21-C4-N3-Mo2=300.09 H21-C4-N3-C50=130.89 N6-C5-C4-N3=311.76 N6-C5-C4-H20=189.93 N6-C5-C4-H21= 70.18 H22-C5-C4-N3= 69.35 H22-C5-C4-H20=307.52 H22-C5-C4-H21=187.77 H23-C5-C4-N3=188.44 H23-C5-C4-H20= 66.61 H23-C5-C4-H21=306.86 Mo2-N6-C5-C4= 27.03 Mo2-N6-C5-H22=269.84 Mo2-N6-C5-H23=149.35 C7-N6-C5-C4=143.25 C7-N6-C5-H22= 26.06 C7-N6-C5-H23=265.57 C9-N6-C5-C4=275.11 C9-N6-C5-H22=157.92 C9-N6-C5-H23= 37.43 C8-C7-N6-Mo2= 24.84 C8-C7-N6-C5=270.30 C8-C7-N6-C9=137.89 H14-C7-N6-Mo2=267.23 H14-C7-N6-C5=152.69 H14-C7-N6-C9= 20.28 H15-C7-N6-Mo2=147.67 H15-C7-N6-C5= 33.13 H15-C7-N6-C9=260.72 C7-C8-N1-Mo2= 49.92 C7-C8-N1-C24=216.61 H12-C8-N1-Mo2=170.57 H12-C8-N1-C24=337.26 H13-C8-N1-Mo2=289.88 H13-C8-N1-C24= 96.57 N1-C8-C7-N6=319.24 N1-C8-C7-H14= 77.17 N1-C8-C7-H15=195.89 H12-C8-C7-N6=197.91 H12-C8-C7-H14=315.83 H12-C8-C7-H15= 74.55 H13-C8-C7-N6= 78.96 H13-C8-C7-H14=196.88 H13-C8-C7-H15=315.60 C10-C9-N6-Mo2= 29.20 C10-C9-N6-C5=141.57 C10-C9-N6-C7=273.96 H18-C9-N6-Mo2=271.26 H18-C9-N6-C5= 23.63 H18-C9-N6-C7=156.02 H19-C9-N6-Mo2=150.81 H19-C9-N6-C5=263.18 H19-C9-N6-C7= 35.57 N11-C10-C9-N6=306.02 N11-C10-C9-H18= 64.34 N11-C10-C9-H19=183.29 H16-C10-C9-N6=183.30 H16-C10-C9-H18=301.62 H16-C10-C9-H19= 60.57 H17-C10-C9-N6= 65.03 H17-C10-C9-H18=183.36 H17-C10-C9-H19=302.31 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 144 : : # electrons 258 : : 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 -140.8963231 -0.140896E+03 0.149E-04 0.07 0.0 T 2 -140.8963231 0.360159E-07 0.556E-04 0.07 18.8 T 3 -140.8963231 -0.236520E-07 0.350E-04 0.07 29.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7084355 -19.2775 ... ... ... ... 124 2.0000 -0.3928574 -10.6902 125 2.0000 -0.3858038 -10.4983 126 2.0000 -0.3755483 -10.2192 127 2.0000 -0.3726996 -10.1417 128 2.0000 -0.3639315 -9.9031 129 1.0000 -0.3357510 -9.1363 130 0.7917 -0.3108412 -8.4584 (HOMO) 131 0.2083 -0.3083045 -8.3894 (LUMO) 132 -0.2911578 -7.9228 133 -0.2857747 -7.7763 134 -0.2582598 -7.0276 135 -0.2566477 -6.9837 ... ... ... 250 1.8023435 49.0443 ------------------------------------------------------------- HL-Gap 0.0025367 Eh 0.0690 eV Fermi-level -0.3297070 Eh -8.9718 eV transition dipole moment (au) for excitation: 129 130 X Y Z 0.3797 0.1355 -0.1548 total (au/Debye): 0.432 1.098 dE (eV) : 0.678 oscillator strength : 0.43801E-02 SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 1.531%) Dispersion ... 0 min, 0.001 sec ( 1.390%) classical contributions ... 0 min, 0.000 sec ( 0.108%) integral evaluation ... 0 min, 0.008 sec ( 8.024%) iterations ... 0 min, 0.028 sec ( 27.664%) molecular gradient ... 0 min, 0.029 sec ( 27.944%) printout ... 0 min, 0.034 sec ( 33.263%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.782650807932 Eh :: :: total w/o Gsasa/hb -138.741695018502 Eh :: :: gradient norm 0.000576294488 Eh/a0 :: :: HOMO-LUMO gap 0.069025813804 eV :: ::.................................................:: :: SCC energy -140.896323103790 Eh :: :: -> isotropic ES 0.191700419153 Eh :: :: -> anisotropic ES 0.013318024540 Eh :: :: -> anisotropic XC 0.097285903886 Eh :: :: -> dispersion -0.151199546861 Eh :: :: -> Gsolv -0.095940592489 Eh :: :: -> Gelec -0.054984803060 Eh :: :: -> Gsasa -0.045479669301 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.103520977878 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000037 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00057 estimated CPU time 39.28 min estimated wall time 3.28 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.29 12.29 20.70 22.10 26.91 29.77 eigval : 33.06 45.33 51.30 55.52 58.03 67.32 eigval : 75.16 86.73 89.99 107.54 112.46 118.20 eigval : 127.30 143.34 152.18 156.44 160.23 161.04 eigval : 167.65 170.46 184.85 192.00 196.40 203.51 eigval : 213.17 222.55 226.28 237.64 249.66 258.02 eigval : 262.96 275.79 285.87 292.73 310.58 319.84 eigval : 343.43 357.16 362.92 369.25 374.87 390.94 eigval : 393.08 395.01 398.05 406.10 412.44 426.68 eigval : 432.95 434.81 436.75 440.51 442.00 451.30 eigval : 469.05 472.27 482.66 495.68 496.72 499.11 eigval : 506.00 520.10 525.01 528.82 531.59 536.23 eigval : 540.02 541.34 551.67 570.70 579.21 585.67 eigval : 601.00 612.74 617.64 623.83 627.47 632.29 eigval : 636.14 642.47 691.33 721.04 733.96 738.00 eigval : 745.34 757.42 759.03 761.41 765.29 768.63 eigval : 776.81 779.45 784.68 790.05 803.76 804.22 eigval : 805.24 838.55 850.48 854.47 861.85 864.06 eigval : 864.78 870.09 886.23 890.68 892.33 895.57 eigval : 897.10 899.35 899.99 902.89 904.24 912.12 eigval : 912.61 916.40 921.17 922.31 932.98 944.58 eigval : 946.88 968.54 977.36 1003.72 1016.66 1021.84 eigval : 1028.09 1032.34 1038.59 1039.84 1045.01 1046.87 eigval : 1070.39 1073.16 1075.21 1079.58 1082.28 1084.90 eigval : 1098.82 1101.69 1119.80 1128.99 1140.21 1142.34 eigval : 1144.59 1145.14 1157.14 1169.31 1174.15 1176.69 eigval : 1178.02 1180.33 1183.47 1189.52 1202.99 1206.10 eigval : 1207.90 1212.61 1214.00 1217.02 1221.16 1221.81 eigval : 1222.56 1234.24 1246.26 1246.68 1254.22 1255.51 eigval : 1257.04 1265.42 1268.50 1275.34 1278.91 1284.06 eigval : 1285.69 1288.93 1291.77 1300.03 1302.34 1310.30 eigval : 1316.54 1317.30 1320.06 1322.54 1327.82 1334.81 eigval : 1339.13 1343.64 1349.68 1359.61 1369.25 1375.59 eigval : 1376.95 1384.74 1395.48 1409.88 1418.74 1421.78 eigval : 1422.75 1428.09 1440.05 1447.27 1449.68 1450.19 eigval : 1451.93 1457.11 1463.39 1464.71 1467.45 1469.23 eigval : 1473.52 1481.73 1499.98 1506.12 1508.83 1514.96 eigval : 1536.07 1542.55 1546.44 1583.65 1587.83 1591.22 eigval : 1615.88 2809.58 2830.97 2844.05 2844.78 2854.43 eigval : 2865.76 2876.55 2900.39 2903.44 2907.15 2912.81 eigval : 2916.53 2929.04 2930.62 2956.69 2962.59 2975.05 eigval : 2979.67 2988.62 2992.77 2993.61 3003.05 3009.45 eigval : 3031.78 3055.28 3065.35 3068.91 3072.00 3079.19 eigval : 3079.63 3082.08 3087.13 3087.83 3088.98 3094.92 eigval : 3096.34 3100.16 3105.49 3110.36 3411.73 3452.68 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7084353 -19.2775 ... ... ... ... 118 2.0000 -0.4087876 -11.1237 119 2.0000 -0.4074040 -11.0860 120 2.0000 -0.4049867 -11.0202 121 2.0000 -0.4039746 -10.9927 122 2.0000 -0.4003167 -10.8932 123 2.0000 -0.3966985 -10.7947 124 2.0000 -0.3928569 -10.6902 125 2.0000 -0.3858036 -10.4982 126 2.0000 -0.3755486 -10.2192 127 2.0000 -0.3727005 -10.1417 128 2.0000 -0.3639308 -9.9031 129 1.0000 -0.3357511 -9.1363 130 0.7915 -0.3108404 -8.4584 (HOMO) 131 0.2085 -0.3083054 -8.3894 (LUMO) 132 -0.2911577 -7.9228 133 -0.2857744 -7.7763 134 -0.2582602 -7.0276 135 -0.2566480 -6.9837 136 -0.2545054 -6.9254 137 -0.2471373 -6.7249 138 -0.2464612 -6.7065 139 -0.2437676 -6.6333 140 -0.2402315 -6.5370 141 -0.2034210 -5.5354 ... ... ... 250 1.8023442 49.0443 ------------------------------------------------------------- HL-Gap 0.0025350 Eh 0.0690 eV Fermi-level -0.3297069 Eh -8.9718 eV # Z covCN q C6AA α(0) 1 7 N 2.722 -0.264 26.836 7.694 2 42 Mo 6.303 0.637 355.545 38.782 3 7 N 2.689 -0.217 25.732 7.534 4 6 C 3.818 -0.006 20.665 6.470 5 6 C 3.756 -0.019 20.971 6.530 6 7 N 2.992 -0.121 23.618 7.218 7 6 C 3.756 -0.021 20.994 6.533 8 6 C 3.776 0.005 20.524 6.455 9 6 C 3.756 -0.022 21.015 6.536 10 6 C 3.829 -0.003 20.608 6.459 11 7 N 2.678 -0.225 25.913 7.560 12 1 H 0.924 0.064 2.152 2.294 13 1 H 0.923 0.058 2.220 2.330 14 1 H 0.924 0.075 2.032 2.229 15 1 H 0.924 0.072 2.059 2.244 16 1 H 0.924 0.071 2.073 2.251 17 1 H 0.923 0.066 2.130 2.282 18 1 H 0.924 0.075 2.037 2.232 19 1 H 0.924 0.076 2.023 2.224 20 1 H 0.924 0.070 2.087 2.259 21 1 H 0.924 0.067 2.115 2.274 22 1 H 0.924 0.079 1.993 2.208 23 1 H 0.924 0.075 2.031 2.229 24 6 C 4.093 0.014 20.260 6.393 25 6 C 3.771 -0.066 21.790 6.652 26 6 C 3.334 -0.057 26.860 8.214 27 6 C 2.950 0.110 25.566 8.293 28 7 N 1.840 -0.352 30.003 8.117 29 6 C 2.882 0.175 24.239 8.071 30 7 N 1.837 -0.334 29.513 8.051 31 6 C 2.986 0.106 25.652 8.308 32 6 C 2.920 -0.052 29.286 8.874 33 6 C 2.916 -0.030 28.740 8.791 34 6 C 2.916 -0.036 28.889 8.814 35 6 C 2.915 -0.050 29.243 8.868 36 6 C 2.975 -0.028 28.699 8.787 37 6 C 3.837 -0.017 20.846 6.495 38 6 C 2.891 -0.040 28.983 8.827 39 6 C 2.898 -0.065 29.613 8.922 40 6 C 2.953 0.114 25.484 8.280 41 7 N 1.837 -0.332 29.457 8.043 42 6 C 2.890 0.164 24.472 8.110 43 7 N 1.837 -0.335 29.531 8.053 44 6 C 2.988 0.115 25.461 8.277 45 6 C 2.920 -0.048 29.202 8.862 46 6 C 2.916 -0.029 28.724 8.789 47 6 C 2.916 -0.035 28.883 8.813 48 6 C 2.915 -0.052 29.302 8.876 49 6 C 2.976 -0.027 28.663 8.782 50 6 C 4.013 -0.005 20.586 6.445 51 6 C 3.326 -0.067 27.260 8.297 52 6 C 2.899 -0.060 29.488 8.904 53 6 C 2.942 0.098 25.828 8.335 54 7 N 1.836 -0.356 30.112 8.132 55 6 C 2.882 0.168 24.378 8.094 56 7 N 1.837 -0.353 30.038 8.122 57 6 C 2.987 0.106 25.652 8.308 58 6 C 2.921 -0.060 29.482 8.904 59 6 C 2.916 -0.037 28.908 8.817 60 6 C 2.916 -0.041 29.025 8.835 61 6 C 2.916 -0.056 29.386 8.889 62 6 C 2.973 -0.028 28.696 8.787 63 1 H 0.923 0.061 2.190 2.314 64 1 H 0.923 0.053 2.287 2.365 65 1 H 0.925 0.068 2.107 2.270 66 1 H 0.925 0.065 2.138 2.287 67 1 H 0.925 -0.002 3.100 2.753 68 1 H 0.926 0.049 2.334 2.389 69 1 H 0.926 0.056 2.250 2.346 70 1 H 0.926 0.056 2.243 2.342 71 1 H 0.926 0.040 2.445 2.445 72 1 H 0.923 0.050 2.317 2.380 73 1 H 0.924 0.121 1.602 1.979 74 1 H 0.925 0.060 2.195 2.317 75 1 H 0.925 0.053 2.285 2.364 76 1 H 0.925 0.035 2.519 2.482 77 1 H 0.926 0.048 2.341 2.392 78 1 H 0.926 0.053 2.283 2.363 79 1 H 0.926 0.052 2.299 2.371 80 1 H 0.926 0.040 2.454 2.450 81 1 H 0.923 0.061 2.189 2.314 82 1 H 0.923 0.087 1.904 2.158 83 1 H 0.925 0.059 2.215 2.328 84 1 H 0.925 0.034 2.529 2.487 85 1 H 0.925 -0.005 3.144 2.773 86 1 H 0.926 0.039 2.462 2.453 87 1 H 0.926 0.042 2.418 2.432 88 1 H 0.926 0.040 2.450 2.448 89 1 H 0.926 0.024 2.674 2.557 90 7 N 2.576 -0.516 33.831 8.638 91 1 H 0.865 0.228 0.971 1.543 92 1 H 0.863 0.230 0.966 1.540 Mol. C6AA /au·bohr⁶ : 112695.090447 Mol. C8AA /au·bohr⁸ : 3062189.531294 Mol. α(0) /au : 535.340084 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 3.352 -- 2 Mo 1.086 24 C 1.005 8 C 0.998 2 42 Mo 6.911 -- 3 N 1.241 90 N 1.205 11 N 1.089 1 N 1.086 25 C 0.463 6 N 0.238 51 C 0.202 26 C 0.173 3 7 N 3.437 -- 2 Mo 1.241 4 C 1.005 50 C 0.986 4 6 C 3.974 -- 3 N 1.005 5 C 0.966 20 H 0.962 21 H 0.937 5 6 C 3.972 -- 6 N 0.993 4 C 0.966 22 H 0.961 23 H 0.960 6 7 N 3.367 -- 5 C 0.993 9 C 0.993 7 C 0.986 2 Mo 0.238 7 6 C 3.970 -- 6 N 0.986 8 C 0.984 15 H 0.963 14 H 0.962 8 6 C 3.980 -- 1 N 0.998 7 C 0.984 12 H 0.962 13 H 0.938 9 6 C 3.964 -- 6 N 0.993 10 C 0.968 19 H 0.959 18 H 0.959 10 6 C 3.977 -- 11 N 1.011 9 C 0.968 16 H 0.959 17 H 0.932 11 7 N 3.290 -- 2 Mo 1.089 10 C 1.011 37 C 0.991 12 1 H 0.993 -- 8 C 0.962 13 1 H 0.995 -- 8 C 0.938 14 1 H 0.994 -- 7 C 0.962 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.993 -- 10 C 0.959 17 1 H 0.988 -- 10 C 0.932 18 1 H 0.994 -- 9 C 0.959 19 1 H 0.991 -- 9 C 0.959 20 1 H 0.994 -- 4 C 0.962 21 1 H 0.993 -- 4 C 0.937 22 1 H 0.993 -- 5 C 0.961 23 1 H 0.992 -- 5 C 0.960 24 6 C 3.982 -- 1 N 1.005 25 C 0.984 64 H 0.943 63 H 0.940 25 6 C 3.858 -- 26 C 1.358 24 C 0.984 65 H 0.925 2 Mo 0.463 26 6 C 3.848 -- 25 C 1.358 27 C 1.224 66 H 0.921 2 Mo 0.173 27 6 C 3.905 -- 28 N 1.294 26 C 1.224 36 C 1.178 28 7 N 2.962 -- 29 C 1.394 27 C 1.294 29 6 C 3.969 -- 30 N 1.478 28 N 1.394 67 H 0.955 30 7 N 2.938 -- 29 C 1.478 31 C 1.242 31 6 C 3.961 -- 32 C 1.292 36 C 1.251 30 N 1.242 32 6 C 3.966 -- 33 C 1.524 31 C 1.292 68 H 0.968 35 C 0.108 33 6 C 3.971 -- 32 C 1.524 34 C 1.348 69 H 0.969 34 6 C 3.964 -- 35 C 1.514 33 C 1.348 70 H 0.969 35 6 C 3.974 -- 34 C 1.514 36 C 1.317 71 H 0.961 32 C 0.108 36 6 C 3.967 -- 35 C 1.317 31 C 1.251 27 C 1.178 37 6 C 3.966 -- 38 C 0.998 11 N 0.991 72 H 0.944 73 H 0.902 38 6 C 3.883 -- 39 C 1.767 37 C 0.998 74 H 0.955 39 6 C 3.966 -- 38 C 1.767 40 C 1.123 75 H 0.955 40 6 C 3.879 -- 41 N 1.369 49 C 1.214 39 C 1.123 41 7 N 3.006 -- 40 C 1.369 42 C 1.368 42 6 C 3.955 -- 43 N 1.494 41 N 1.368 76 H 0.950 43 7 N 2.972 -- 42 C 1.494 44 C 1.254 44 6 C 3.965 -- 45 C 1.286 43 N 1.254 49 C 1.243 45 6 C 3.961 -- 46 C 1.527 44 C 1.286 77 H 0.968 48 C 0.109 46 6 C 3.967 -- 45 C 1.527 47 C 1.341 78 H 0.969 47 6 C 3.970 -- 48 C 1.523 46 C 1.341 79 H 0.969 48 6 C 3.957 -- 47 C 1.523 49 C 1.299 80 H 0.963 45 C 0.109 49 6 C 3.984 -- 48 C 1.299 44 C 1.243 40 C 1.214 50 6 C 3.972 -- 51 C 0.988 3 N 0.986 81 H 0.944 82 H 0.918 51 6 C 3.784 -- 52 C 1.541 50 C 0.988 83 H 0.929 2 Mo 0.202 52 6 C 3.901 -- 51 C 1.541 53 C 1.218 84 H 0.953 53 6 C 3.828 -- 54 N 1.273 52 C 1.218 62 C 1.180 54 7 N 2.953 -- 55 C 1.409 53 C 1.273 55 6 C 3.962 -- 56 N 1.462 54 N 1.409 85 H 0.953 56 7 N 2.904 -- 55 C 1.462 57 C 1.237 57 6 C 3.960 -- 58 C 1.304 62 C 1.247 56 N 1.237 58 6 C 3.948 -- 59 C 1.501 57 C 1.304 86 H 0.969 59 6 C 3.959 -- 58 C 1.501 60 C 1.366 87 H 0.970 60 6 C 3.960 -- 61 C 1.492 59 C 1.366 88 H 0.970 61 6 C 3.945 -- 60 C 1.492 62 C 1.326 89 H 0.962 62 6 C 3.973 -- 61 C 1.326 57 C 1.247 53 C 1.180 63 1 H 0.993 -- 24 C 0.940 64 1 H 0.994 -- 24 C 0.943 65 1 H 0.989 -- 25 C 0.925 66 1 H 0.994 -- 26 C 0.921 67 1 H 0.999 -- 29 C 0.955 68 1 H 0.997 -- 32 C 0.968 69 1 H 0.996 -- 33 C 0.969 70 1 H 0.996 -- 34 C 0.969 71 1 H 0.998 -- 35 C 0.961 72 1 H 0.992 -- 37 C 0.944 73 1 H 0.980 -- 37 C 0.902 74 1 H 0.995 -- 38 C 0.955 75 1 H 0.995 -- 39 C 0.955 76 1 H 0.998 -- 42 C 0.950 77 1 H 0.997 -- 45 C 0.968 78 1 H 0.996 -- 46 C 0.969 79 1 H 0.997 -- 47 C 0.969 80 1 H 0.998 -- 48 C 0.963 81 1 H 0.988 -- 50 C 0.944 82 1 H 0.991 -- 50 C 0.918 83 1 H 0.993 -- 51 C 0.929 84 1 H 0.997 -- 52 C 0.953 85 1 H 0.999 -- 55 C 0.953 86 1 H 0.998 -- 58 C 0.969 87 1 H 0.997 -- 59 C 0.970 88 1 H 0.998 -- 60 C 0.970 89 1 H 0.999 -- 61 C 0.962 90 7 N 3.231 -- 2 Mo 1.205 92 H 0.882 91 H 0.882 91 1 H 0.946 -- 90 N 0.882 92 1 H 0.945 -- 90 N 0.882 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.824 4.890 3.600 full: 7.504 4.815 3.863 24.697 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -175.399 -23.760 52.201 80.988 101.686 123.198 q+dip: -171.173 -23.388 49.047 70.782 103.893 122.127 full: -174.023 -26.768 47.758 67.381 102.458 126.265 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 759.7777947 center of mass at/Å : -4.7110979 1.4463339 5.4352876 moments of inertia/u·Å² : 0.6872361E+04 0.8827985E+04 0.9950237E+04 rotational constants/cm⁻¹ : 0.2452961E-02 0.1909567E-02 0.1694194E-02 * 96 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9164553 2 42 Mo 3 7 N 1.8767550 3 7 N 4 6 C 1.4388606 4 6 C 5 6 C 1.5416783 5 6 C 6 7 N 1.4543666 6 7 N 7 6 C 1.4590738 1 7 N 8 6 C 1.4431743 7 6 C 8 6 C 1.5323073 6 7 N 9 6 C 1.4528846 9 6 C 10 6 C 1.5382212 2 42 Mo 11 7 N 1.9479016 (max) 10 6 C 11 7 N 1.4399477 8 6 C 12 1 H 1.0970910 8 6 C 13 1 H 1.1023343 7 6 C 14 1 H 1.0920421 7 6 C 15 1 H 1.0962747 10 6 C 16 1 H 1.0953812 10 6 C 17 1 H 1.1002601 9 6 C 18 1 H 1.0908584 9 6 C 19 1 H 1.0973509 4 6 C 20 1 H 1.0955149 4 6 C 21 1 H 1.0968351 5 6 C 22 1 H 1.0925194 5 6 C 23 1 H 1.0968684 1 7 N 24 6 C 1.4380628 24 6 C 25 6 C 1.5074750 25 6 C 26 6 C 1.3984296 26 6 C 27 6 C 1.4200441 27 6 C 28 7 N 1.3522733 28 7 N 29 6 C 1.3213259 29 6 C 30 7 N 1.3079075 30 7 N 31 6 C 1.3591908 31 6 C 32 6 C 1.4058011 32 6 C 33 6 C 1.3712690 33 6 C 34 6 C 1.3983120 34 6 C 35 6 C 1.3736838 27 6 C 36 6 C 1.4369060 31 6 C 36 6 C 1.4210009 35 6 C 36 6 C 1.4030737 11 7 N 37 6 C 1.4478786 38 6 C 39 6 C 1.3417739 40 6 C 41 7 N 1.3370729 41 7 N 42 6 C 1.3270440 42 6 C 43 7 N 1.3059530 43 7 N 44 6 C 1.3565232 44 6 C 45 6 C 1.4058627 45 6 C 46 6 C 1.3704201 46 6 C 47 6 C 1.3995782 47 6 C 48 6 C 1.3725991 40 6 C 49 6 C 1.4305829 44 6 C 49 6 C 1.4231987 48 6 C 49 6 C 1.4070517 3 7 N 50 6 C 1.4448903 50 6 C 51 6 C 1.5047224 51 6 C 52 6 C 1.3742897 52 6 C 53 6 C 1.4220603 53 6 C 54 7 N 1.3583877 54 7 N 55 6 C 1.3186449 55 6 C 56 7 N 1.3092025 56 7 N 57 6 C 1.3607704 57 6 C 58 6 C 1.4033251 58 6 C 59 6 C 1.3740660 59 6 C 60 6 C 1.3943613 60 6 C 61 6 C 1.3765666 57 6 C 62 6 C 1.4231739 61 6 C 62 6 C 1.4023999 24 6 C 63 1 H 1.1041086 24 6 C 64 1 H 1.1022805 25 6 C 65 1 H 1.0864197 26 6 C 66 1 H 1.0869202 29 6 C 67 1 H 1.0872994 32 6 C 68 1 H 1.0787563 33 6 C 69 1 H 1.0794357 34 6 C 70 1 H 1.0794742 35 6 C 71 1 H 1.0790570 37 6 C 72 1 H 1.1000076 37 6 C 73 1 H 1.0925690 38 6 C 74 1 H 1.0837511 39 6 C 75 1 H 1.0815942 42 6 C 76 1 H 1.0813562 45 6 C 77 1 H 1.0782272 46 6 C 78 1 H 1.0793788 47 6 C 79 1 H 1.0799042 48 6 C 80 1 H 1.0793672 50 6 C 81 1 H 1.1014453 50 6 C 82 1 H 1.0996870 51 6 C 83 1 H 1.0891421 52 6 C 84 1 H 1.0824424 55 6 C 85 1 H 1.0859924 58 6 C 86 1 H 1.0790811 59 6 C 87 1 H 1.0797162 60 6 C 88 1 H 1.0799993 61 6 C 89 1 H 1.0797998 2 42 Mo 90 7 N 1.8844309 90 7 N 91 1 H 1.0086653 (min) 90 7 N 92 1 H 1.0107985 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0889883 1.1041086 1.0782272 6 C 6 C 30 1.4191411 1.5416783 1.3417739 1 H 7 N 2 1.0097319 1.0107985 1.0086653 6 C 7 N 21 1.3825445 1.4590738 1.3059530 7 N 42 Mo 4 1.9063857 1.9479016 1.8767550 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 6.29 12.29 20.70 22.10 26.91 29.77 eigval : 33.06 45.33 51.30 55.52 58.03 67.32 eigval : 75.16 86.73 89.99 107.54 112.46 118.20 eigval : 127.30 143.34 152.18 156.44 160.23 161.04 eigval : 167.65 170.46 184.85 192.00 196.40 203.51 eigval : 213.17 222.55 226.28 237.64 249.66 258.02 eigval : 262.96 275.79 285.87 292.73 310.58 319.84 eigval : 343.43 357.16 362.92 369.25 374.87 390.94 eigval : 393.08 395.01 398.05 406.10 412.44 426.68 eigval : 432.95 434.81 436.75 440.51 442.00 451.30 eigval : 469.05 472.27 482.66 495.68 496.72 499.11 eigval : 506.00 520.10 525.01 528.82 531.59 536.23 eigval : 540.02 541.34 551.67 570.70 579.21 585.67 eigval : 601.00 612.74 617.64 623.83 627.47 632.29 eigval : 636.14 642.47 691.33 721.04 733.96 738.00 eigval : 745.34 757.42 759.03 761.41 765.29 768.63 eigval : 776.81 779.45 784.68 790.05 803.76 804.22 eigval : 805.24 838.55 850.48 854.47 861.85 864.06 eigval : 864.78 870.09 886.23 890.68 892.33 895.57 eigval : 897.10 899.35 899.99 902.89 904.24 912.12 eigval : 912.61 916.40 921.17 922.31 932.98 944.58 eigval : 946.88 968.54 977.36 1003.72 1016.66 1021.84 eigval : 1028.09 1032.34 1038.59 1039.84 1045.01 1046.87 eigval : 1070.39 1073.16 1075.21 1079.58 1082.28 1084.90 eigval : 1098.82 1101.69 1119.80 1128.99 1140.21 1142.34 eigval : 1144.59 1145.14 1157.14 1169.31 1174.15 1176.69 eigval : 1178.02 1180.33 1183.47 1189.52 1202.99 1206.10 eigval : 1207.90 1212.61 1214.00 1217.02 1221.16 1221.81 eigval : 1222.56 1234.24 1246.26 1246.68 1254.22 1255.51 eigval : 1257.04 1265.42 1268.50 1275.34 1278.91 1284.06 eigval : 1285.69 1288.93 1291.77 1300.03 1302.34 1310.30 eigval : 1316.54 1317.30 1320.06 1322.54 1327.82 1334.81 eigval : 1339.13 1343.64 1349.68 1359.61 1369.25 1375.59 eigval : 1376.95 1384.74 1395.48 1409.88 1418.74 1421.78 eigval : 1422.75 1428.09 1440.05 1447.27 1449.68 1450.19 eigval : 1451.93 1457.11 1463.39 1464.71 1467.45 1469.23 eigval : 1473.52 1481.73 1499.98 1506.12 1508.83 1514.96 eigval : 1536.07 1542.55 1546.44 1583.65 1587.83 1591.22 eigval : 1615.88 2809.58 2830.97 2844.05 2844.78 2854.43 eigval : 2865.76 2876.55 2900.39 2903.44 2907.15 2912.81 eigval : 2916.53 2929.04 2930.62 2956.69 2962.59 2975.05 eigval : 2979.67 2988.62 2992.77 2993.61 3003.05 3009.45 eigval : 3031.78 3055.28 3065.35 3068.91 3072.00 3079.19 eigval : 3079.63 3082.08 3087.13 3087.83 3088.98 3094.92 eigval : 3096.34 3100.16 3105.49 3110.36 3411.73 3452.68 reduced masses (amu) 1: 20.10 2: 20.86 3: 20.51 4: 16.21 5: 12.74 6: 17.94 7: 12.72 8: 13.74 9: 11.80 10: 12.70 11: 12.14 12: 12.31 13: 12.37 14: 16.85 15: 12.64 16: 16.42 17: 11.01 18: 15.91 19: 14.54 20: 15.06 21: 12.71 22: 24.22 23: 17.46 24: 15.79 25: 16.40 26: 25.16 27: 23.01 28: 12.94 29: 13.36 30: 12.26 31: 11.70 32: 14.05 33: 12.64 34: 11.99 35: 15.35 36: 12.53 37: 13.81 38: 16.93 39: 12.65 40: 17.35 41: 13.53 42: 12.47 43: 10.24 44: 13.09 45: 11.21 46: 16.25 47: 12.74 48: 11.15 49: 14.40 50: 13.85 51: 12.64 52: 11.23 53: 13.95 54: 8.01 55: 12.45 56: 11.08 57: 10.85 58: 11.19 59: 10.03 60: 10.30 61: 10.14 62: 9.90 63: 10.55 64: 9.94 65: 10.28 66: 12.26 67: 12.66 68: 11.22 69: 12.57 70: 12.09 71: 12.04 72: 12.14 73: 12.00 74: 11.95 75: 11.57 76: 11.48 77: 10.12 78: 9.95 79: 11.04 80: 11.38 81: 9.50 82: 10.86 83: 12.28 84: 9.91 85: 23.28 86: 7.69 87: 11.85 88: 10.14 89: 10.98 90: 11.06 91: 10.57 92: 10.58 93: 4.30 94: 6.40 95: 8.27 96: 9.84 97: 10.25 98: 6.21 99: 6.29 100: 4.65 101: 5.00 102: 8.68 103: 9.67 104: 7.15 105: 10.07 106: 7.90 107: 11.35 108: 11.37 109: 11.37 110: 3.81 111: 3.76 112: 3.59 113: 3.69 114: 4.01 115: 5.43 116: 6.41 117: 10.75 118: 11.61 119: 4.10 120: 4.51 121: 10.20 122: 3.94 123: 3.95 124: 4.06 125: 4.02 126: 5.96 127: 6.23 128: 3.35 129: 3.47 130: 3.39 131: 7.10 132: 7.52 133: 6.58 134: 8.26 135: 8.22 136: 9.17 137: 7.56 138: 9.70 139: 9.27 140: 7.97 141: 8.93 142: 7.86 143: 8.47 144: 8.08 145: 7.78 146: 6.98 147: 6.29 148: 7.67 149: 6.34 150: 8.49 151: 8.92 152: 9.50 153: 6.05 154: 5.14 155: 5.25 156: 5.27 157: 5.14 158: 4.94 159: 5.06 160: 6.04 161: 3.66 162: 7.96 163: 2.75 164: 3.30 165: 6.24 166: 4.33 167: 5.51 168: 5.88 169: 6.94 170: 5.92 171: 6.26 172: 6.69 173: 5.57 174: 8.01 175: 8.34 176: 4.71 177: 4.71 178: 4.82 179: 5.88 180: 4.70 181: 5.97 182: 7.19 183: 5.33 184: 8.07 185: 6.84 186: 5.28 187: 5.75 188: 5.42 189: 4.88 190: 7.78 191: 4.20 192: 3.75 193: 5.31 194: 6.04 195: 8.16 196: 6.79 197: 5.08 198: 8.80 199: 10.11 200: 4.99 201: 9.85 202: 11.03 203: 10.59 204: 10.26 205: 10.27 206: 7.63 207: 7.29 208: 8.18 209: 2.96 210: 8.23 211: 4.92 212: 9.56 213: 9.74 214: 2.25 215: 5.22 216: 8.16 217: 2.13 218: 10.52 219: 2.04 220: 2.03 221: 1.96 222: 2.49 223: 9.98 224: 2.56 225: 11.10 226: 10.99 227: 10.85 228: 11.02 229: 11.58 230: 11.67 231: 11.67 232: 11.47 233: 11.46 234: 11.47 235: 11.60 236: 1.92 237: 1.77 238: 1.77 239: 1.49 240: 1.74 241: 1.71 242: 1.64 243: 1.74 244: 1.79 245: 1.74 246: 1.66 247: 1.74 248: 1.70 249: 1.64 250: 1.79 251: 1.72 252: 1.74 253: 1.73 254: 1.78 255: 1.75 256: 1.73 257: 1.83 258: 1.75 259: 1.79 260: 1.80 261: 1.82 262: 1.78 263: 1.75 264: 1.76 265: 1.80 266: 1.76 267: 1.82 268: 1.81 269: 1.86 270: 1.87 271: 1.87 272: 1.88 273: 1.89 274: 1.87 275: 1.67 276: 1.97 IR intensities (km·mol⁻¹) 1: 12.54 2: 0.57 3: 0.22 4: 2.23 5: 4.08 6: 0.15 7: 2.81 8: 41.53 9: 2.24 10: 3.48 11: 2.96 12: 1.08 13: 23.07 14: 16.97 15: 22.64 16: 29.80 17: 16.15 18: 10.49 19: 9.31 20: 60.58 21: 31.27 22: 7.86 23: 4.28 24: 16.71 25: 48.55 26: 60.62 27: 12.53 28: 22.35 29: 15.37 30: 27.02 31: 56.57 32: 18.70 33: 2.22 34: 16.11 35: 16.66 36: 9.70 37: 48.76 38: 11.72 39: 6.29 40: 9.85 41: 14.86 42: 11.66 43:136.93 44: 96.15 45: 25.25 46: 20.68 47: 38.66 48: 19.52 49: 91.95 50: 29.67 51: 62.72 52:102.72 53: 11.69 54:173.90 55: 10.14 56: 48.94 57: 51.06 58: 1.10 59: 18.31 60: 44.57 61: 26.56 62: 3.70 63: 8.59 64: 13.55 65: 20.90 66: 10.00 67: 66.03 68: 3.64 69: 33.83 70:140.92 71: 3.80 72: 12.43 73: 23.79 74: 45.24 75: 10.19 76: 20.04 77: 16.86 78: 4.40 79: 7.56 80: 23.22 81: 11.69 82: 31.19 83: 8.15 84: 20.76 85: 44.38 86: 35.92 87: 19.35 88: 11.55 89: 69.64 90: 5.98 91: 55.95 92: 50.61 93:616.21 94:268.26 95: 55.57 96: 1.11 97: 79.81 98: 71.66 99:276.62 100: 6.68 101: 95.94 102: 42.86 103:180.13 104: 49.72 105: 20.21 106: 28.23 107: 20.98 108: 3.37 109: 1.04 110:257.23 111: 42.01 112: 11.29 113: 48.74 114: 8.59 115: 8.03 116: 52.59 117:138.45 118: 53.16 119: 2.00 120: 4.45 121: 44.20 122: 35.64 123: 8.97 124: 6.56 125: 16.51 126: 54.60 127: 45.86 128: 70.59 129:193.35 130: 34.57 131: 16.08 132: 14.11 133: 5.09 134: 9.84 135: 19.39 136: 15.17 137:111.16 138: 15.49 139: 7.31 140: 67.28 141: 3.17 142: 4.25 143: 27.08 144: 26.24 145: 12.95 146: 93.76 147: 3.49 148: 67.79 149: 85.43 150: 28.31 151: 65.01 152: 47.18 153:169.01 154: 30.07 155: 31.73 156:181.47 157: 44.43 158: 53.91 159: 84.69 160: 14.01 161: 5.84 162: 46.34 163: 25.74 164:195.16 165: 21.89 166: 84.46 167:144.20 168: 20.58 169: 25.63 170: 68.97 171: 19.99 172: 5.11 173: 22.47 174: 76.68 175: 11.33 176:138.49 177:183.80 178: 73.80 179:110.68 180: 29.16 181: 15.61 182:178.90 183:201.73 184:361.39 185: 45.57 186: 28.54 187: 63.60 188: 21.15 189: 9.98 190: 11.99 191: 39.69 192: 29.15 193:250.60 194:264.26 195: 66.99 196: 24.67 197:199.31 198:372.21 199:269.06 200: 15.15 201: 69.83 202: 6.30 203: 31.74 204: 76.17 205: 50.21 206: 5.40 207: 54.14 208:****** 209: 10.83 210: 67.24 211: 37.52 212: 6.29 213: 21.59 214: 39.74 215:122.29 216:128.44 217: 4.82 218:279.17 219: 2.04 220: 7.45 221: 33.99 222: 9.17 223: 85.33 224: 81.85 225:393.18 226:214.95 227:178.83 228:231.64 229:137.25 230:460.63 231:554.86 232:114.93 233: 56.03 234: 60.21 235: 87.74 236: 71.25 237: 24.12 238:152.99 239: 99.45 240: 19.60 241: 41.99 242:618.02 243:187.66 244: 10.93 245: 76.79 246: 37.56 247:132.52 248: 75.87 249: 61.21 250:125.96 251: 23.26 252: 4.31 253: 88.99 254: 13.70 255:206.55 256: 45.87 257: 64.40 258: 92.58 259:186.19 260: 79.05 261: 36.22 262: 17.16 263: 58.74 264: 32.95 265: 37.68 266: 26.53 267: 59.19 268: 30.05 269: 69.96 270:103.34 271:104.85 272:112.71 273: 35.96 274: 90.59 275: 29.37 276: 20.01 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 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 6.29 -2.66282 ( 0.03%) -1.67042 ( 99.97%) -1.67067 2 12.29 -2.26619 ( 0.36%) -1.47212 ( 99.64%) -1.47501 3 20.70 -1.95764 ( 2.85%) -1.31778 ( 97.15%) -1.33604 4 22.10 -1.91895 ( 3.67%) -1.29843 ( 96.33%) -1.32123 5 26.91 -1.80235 ( 7.74%) -1.24006 ( 92.26%) -1.28359 6 29.77 -1.74255 ( 11.17%) -1.21012 ( 88.83%) -1.26957 7 33.06 -1.68056 ( 16.05%) -1.17907 ( 83.95%) -1.25956 8 45.33 -1.49416 ( 40.32%) -1.08560 ( 59.68%) -1.25031 9 51.30 -1.42117 ( 52.56%) -1.04894 ( 47.44%) -1.24460 10 55.52 -1.37456 ( 60.33%) -1.02550 ( 39.67%) -1.23608 11 58.03 -1.34860 ( 64.46%) -1.01244 ( 35.54%) -1.22913 12 67.32 -1.26128 ( 76.66%) -0.96845 ( 23.34%) -1.19295 13 75.16 -1.19663 ( 83.62%) -0.93581 ( 16.38%) -1.15391 14 86.73 -1.11281 ( 90.05%) -0.89336 ( 9.95%) -1.09099 15 89.99 -1.09129 ( 91.30%) -0.88244 ( 8.70%) -1.07312 16 107.54 -0.98771 ( 95.54%) -0.82967 ( 4.46%) -0.98066 17 112.46 -0.96183 ( 96.24%) -0.81642 ( 3.76%) -0.95636 18 118.20 -0.93311 ( 96.90%) -0.80168 ( 3.10%) -0.92903 19 127.30 -0.89041 ( 97.68%) -0.77970 ( 2.32%) -0.88784 20 143.34 -0.82255 ( 98.54%) -0.74455 ( 1.46%) -0.82141 21 152.18 -0.78854 ( 98.85%) -0.72682 ( 1.15%) -0.78783 22 156.44 -0.77293 ( 98.97%) -0.71864 ( 1.03%) -0.77237 23 160.23 -0.75941 ( 99.06%) -0.71155 ( 0.94%) -0.75896 24 161.04 -0.75655 ( 99.08%) -0.71004 ( 0.92%) -0.75612 25 167.65 -0.73394 ( 99.22%) -0.69813 ( 0.78%) -0.73365 26 170.46 -0.72464 ( 99.27%) -0.69322 ( 0.73%) -0.72441 27 184.85 -0.67943 ( 99.47%) -0.66920 ( 0.53%) -0.67938 28 192.00 -0.65845 ( 99.54%) -0.65796 ( 0.46%) -0.65845 29 196.40 -0.64597 ( 99.58%) -0.65126 ( 0.42%) -0.64599 30 203.51 -0.62646 ( 99.64%) -0.64072 ( 0.36%) -0.62651 31 213.17 -0.60117 ( 99.70%) -0.62698 ( 0.30%) -0.60125 32 222.55 -0.57789 ( 99.75%) -0.61422 ( 0.25%) -0.57798 33 226.28 -0.56895 ( 99.76%) -0.60930 ( 0.24%) -0.56905 34 237.64 -0.54278 ( 99.80%) -0.59479 ( 0.20%) -0.54289 35 249.66 -0.51669 ( 99.84%) -0.58017 ( 0.16%) -0.51679 36 258.02 -0.49945 ( 99.86%) -0.57041 ( 0.14%) -0.49955 37 262.96 -0.48957 ( 99.87%) -0.56479 ( 0.13%) -0.48967 38 275.79 -0.46500 ( 99.89%) -0.55067 ( 0.11%) -0.46509 39 285.87 -0.44671 ( 99.91%) -0.54004 ( 0.09%) -0.44679 40 292.73 -0.43475 ( 99.91%) -0.53303 ( 0.09%) -0.43483 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.321E+21 26758.787 168.007 165.921 ROT 0.594E+08 888.752 2.981 38.551 INT 0.190E+29 27647.540 170.988 204.472 TR 0.203E+29 1481.254 4.968 45.742 TOT 29128.7936 175.9561 250.2137 1046.8940 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.464197E-01 0.766953E+00 0.118885E+00 0.648069E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.134581965967 Eh :: ::.................................................:: :: total energy -138.782650821133 Eh :: :: zero point energy 0.720533751481 Eh :: :: G(RRHO) w/o ZPVE -0.072464896315 Eh :: :: G(RRHO) contrib. 0.648068855165 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.782650821133 Eh | | TOTAL ENTHALPY -138.015697382257 Eh | | TOTAL FREE ENERGY -138.134581965967 Eh | | GRADIENT NORM 0.000571857846 Eh/α | | HOMO-LUMO GAP 0.068981254635 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:37.885 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.395 sec * cpu-time: 0 d, 0 h, 7 min, 31.620 sec * ratio c/w: 11.762 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.557 sec * cpu-time: 0 d, 0 h, 0 min, 6.106 sec * ratio c/w: 10.964 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.417 sec * cpu-time: 0 d, 0 h, 4 min, 11.580 sec * ratio c/w: 11.747 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.112 sec * cpu-time: 0 d, 0 h, 3 min, 11.464 sec * ratio c/w: 11.883 speedup