----------------------------------------------------------- | ===================== | | 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 09:45:51.696 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 239 : : # atomic orbitals 238 : : # shells 138 : : # electrons 246 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -134.1939877 -0.134194E+03 0.658E-05 0.08 0.0 T 2 -134.1939877 0.734317E-08 0.515E-04 0.08 20.6 T 3 -134.1939877 -0.690378E-08 0.979E-05 0.08 108.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7009680 -19.0743 ... ... ... ... 118 2.0000 -0.3793572 -10.3228 119 2.0000 -0.3704330 -10.0800 120 2.0000 -0.3684453 -10.0259 121 2.0000 -0.3674033 -9.9976 122 2.0000 -0.3570582 -9.7160 123 1.0000 -0.3045440 -8.2871 124 0.7761 -0.2927702 -7.9667 (HOMO) 125 0.1552 -0.2899795 -7.8907 (LUMO) 126 0.0610 -0.2889913 -7.8639 127 0.0078 -0.2869843 -7.8092 128 -0.2558638 -6.9624 129 -0.2555196 -6.9530 ... ... ... 238 1.7149402 46.6659 ------------------------------------------------------------- HL-Gap 0.0027908 Eh 0.0759 eV Fermi-level -0.3111952 Eh -8.4681 eV transition dipole moment (au) for excitation: 123 124 X Y Z -0.2216 0.1275 0.2230 total (au/Debye): 0.339 0.862 dE (eV) : 0.320 oscillator strength : 0.12776E-02 SCC (total) 0 d, 0 h, 0 min, 0.143 sec SCC setup ... 0 min, 0.004 sec ( 2.655%) Dispersion ... 0 min, 0.002 sec ( 1.535%) classical contributions ... 0 min, 0.001 sec ( 0.357%) integral evaluation ... 0 min, 0.023 sec ( 15.939%) iterations ... 0 min, 0.038 sec ( 26.569%) molecular gradient ... 0 min, 0.043 sec ( 30.302%) printout ... 0 min, 0.032 sec ( 22.621%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.379384620842 Eh :: :: total w/o Gsasa/hb -132.340426955609 Eh :: :: gradient norm 0.076992476728 Eh/a0 :: :: HOMO-LUMO gap 0.075940426372 eV :: ::.................................................:: :: SCC energy -134.193987707958 Eh :: :: -> isotropic ES 0.168298250947 Eh :: :: -> anisotropic ES 0.020559529130 Eh :: :: -> anisotropic XC 0.099145057709 Eh :: :: -> dispersion -0.138276750135 Eh :: :: -> Gsolv -0.076336428045 Eh :: :: -> Gelec -0.037378762812 Eh :: :: -> Gsasa -0.043481545105 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.806664171050 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 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0004058018304963E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010097 0.010156 0.010227 0.010445 0.010560 0.010721 0.010847 0.010997 0.011045 0.011178 0.011625 Highest eigenvalues 2.061268 2.061459 2.064384 2.127105 2.128446 2.128769 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.1939877 -0.134194E+03 0.461E-05 0.08 0.0 T 2 -134.1939877 0.557040E-08 0.477E-04 0.08 22.2 T 3 -134.1939877 -0.541050E-08 0.532E-05 0.08 199.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.055 sec * total energy : -132.3793846 Eh change -0.3990124E-09 Eh gradient norm : 0.0769925 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3693400 α lambda -0.1696353E-01 maximum displ.: 0.1046486 α in ANC's #20, #60, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.2849906 -0.134285E+03 0.566E-01 0.04 0.0 T 2 -134.1809044 0.104086E+00 0.266E+00 0.60 1.0 T 3 -134.2577823 -0.768779E-01 0.114E+00 0.19 1.0 T 4 -134.2836210 -0.258387E-01 0.620E-01 0.05 1.0 T 5 -134.2909458 -0.732476E-02 0.275E-01 0.05 1.0 T 6 -134.2902368 0.708943E-03 0.198E-01 0.07 1.0 T 7 -134.2937560 -0.351914E-02 0.833E-02 0.07 1.0 T 8 -134.2939870 -0.231083E-03 0.515E-02 0.08 1.0 T 9 -134.2943711 -0.384074E-03 0.181E-02 0.07 1.0 T 10 -134.2943853 -0.141690E-04 0.178E-02 0.07 1.0 T 11 -134.2943952 -0.991352E-05 0.232E-03 0.07 4.6 T 12 -134.2943950 0.241991E-06 0.395E-03 0.07 2.7 T 13 -134.2943955 -0.502590E-06 0.139E-03 0.07 7.6 T 14 -134.2943955 -0.390594E-07 0.347E-04 0.07 30.6 T 15 -134.2943955 -0.240047E-08 0.266E-04 0.07 39.9 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.043 sec * total energy : -132.3910069 Eh change -0.1162225E-01 Eh gradient norm : 0.0267419 Eh/α predicted -0.9640226E-02 ( -17.05%) displ. norm : 0.4278759 α lambda -0.5656113E-02 maximum displ.: 0.1689271 α in ANC's #20, #18, #60, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.3356714 -0.134336E+03 0.532E-01 0.03 0.0 T 2 -134.2282165 0.107455E+00 0.261E+00 0.54 1.0 T 3 -134.3147455 -0.865290E-01 0.100E+00 0.16 1.0 T 4 -134.3387961 -0.240506E-01 0.465E-01 0.05 1.0 T 5 -134.3435989 -0.480286E-02 0.172E-01 0.05 1.0 T 6 -134.3431125 0.486422E-03 0.136E-01 0.07 1.0 T 7 -134.3442355 -0.112299E-02 0.147E-01 0.07 1.0 T 8 -134.3449036 -0.668101E-03 0.506E-02 0.07 1.0 T 9 -134.3450776 -0.173970E-03 0.260E-02 0.07 1.0 T 10 -134.3451422 -0.645977E-04 0.113E-02 0.07 1.0 T 11 -134.3451549 -0.127380E-04 0.506E-03 0.07 2.1 T 12 -134.3451556 -0.692258E-06 0.262E-03 0.07 4.0 T 13 -134.3451559 -0.350394E-06 0.100E-03 0.07 10.6 T 14 -134.3451559 0.747374E-07 0.177E-03 0.07 6.0 T 15 -134.3451559 -0.888013E-07 0.459E-04 0.07 23.1 T 16 -134.3451560 -0.490658E-08 0.222E-04 0.07 47.7 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.044 sec * total energy : -132.3947528 Eh change -0.3745877E-02 Eh gradient norm : 0.0114768 Eh/α predicted -0.3348708E-02 ( -10.60%) displ. norm : 0.4619544 α lambda -0.2519323E-02 maximum displ.: 0.1993030 α in ANC's #20, #18, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.3496948 -0.134350E+03 0.438E-01 0.03 0.0 T 2 -134.2485453 0.101149E+00 0.232E+00 0.44 1.0 T 3 -134.3420912 -0.935459E-01 0.635E-01 0.12 1.0 T 4 -134.3530604 -0.109692E-01 0.253E-01 0.04 1.0 T 5 -134.3552916 -0.223119E-02 0.983E-02 0.06 1.0 T 6 -134.3523774 0.291421E-02 0.268E-01 0.07 1.0 T 7 -134.3553313 -0.295385E-02 0.131E-01 0.06 1.0 T 8 -134.3560483 -0.717028E-03 0.228E-02 0.06 1.0 T 9 -134.3561086 -0.603480E-04 0.112E-02 0.06 1.0 T 10 -134.3561176 -0.894633E-05 0.547E-03 0.06 1.9 T 11 -134.3561177 -0.110127E-06 0.350E-03 0.06 3.0 T 12 -134.3561178 -0.157965E-06 0.231E-03 0.06 4.6 T 13 -134.3561180 -0.172596E-06 0.570E-04 0.06 18.6 T 14 -134.3561180 -0.639309E-08 0.754E-04 0.06 14.1 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.049 sec * total energy : -132.3967371 Eh change -0.1984303E-02 Eh gradient norm : 0.0124556 Eh/α predicted -0.1528492E-02 ( -22.97%) displ. norm : 0.6894737 α lambda -0.2946101E-02 maximum displ.: 0.2774716 α in ANC's #20, #18, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.3473261 -0.134347E+03 0.409E-01 0.02 0.0 T 2 -134.2665442 0.807819E-01 0.189E+00 0.20 1.0 T 3 -134.3369447 -0.704005E-01 0.561E-01 0.07 1.0 T 4 -134.3522615 -0.153167E-01 0.208E-01 0.07 1.0 T 5 -134.3523844 -0.122904E-03 0.156E-01 0.03 1.0 T 6 -134.3528579 -0.473483E-03 0.130E-01 0.05 1.0 T 7 -134.3528667 -0.881513E-05 0.114E-01 0.04 1.0 T 8 -134.3543230 -0.145633E-02 0.463E-02 0.04 1.0 T 9 -134.3542146 0.108391E-03 0.476E-02 0.05 1.0 T 10 -134.3545524 -0.337760E-03 0.931E-03 0.05 1.1 T 11 -134.3545507 0.168196E-05 0.785E-03 0.05 1.4 T 12 -134.3545561 -0.535513E-05 0.477E-03 0.05 2.2 T 13 -134.3545575 -0.146945E-05 0.133E-03 0.05 8.0 T 14 -134.3545576 -0.708334E-07 0.849E-04 0.05 12.5 T 15 -134.3545577 -0.667825E-07 0.413E-04 0.05 25.6 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.044 sec * total energy : -132.3989596 Eh change -0.2222499E-02 Eh gradient norm : 0.0201325 Eh/α predicted -0.2173321E-02 ( -2.21%) displ. norm : 0.7100556 α lambda -0.3011929E-02 maximum displ.: 0.2640239 α in ANC's #11, #18, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.3423803 -0.134342E+03 0.306E-01 0.01 0.0 T 2 -134.3071351 0.352452E-01 0.115E+00 0.14 1.0 T 3 -134.3411672 -0.340321E-01 0.340E-01 0.05 1.0 T 4 -134.3361635 0.500374E-02 0.242E-01 0.06 1.0 T 5 -134.3433849 -0.722138E-02 0.116E-01 0.04 1.0 T 6 -134.3410677 0.231712E-02 0.170E-01 0.05 1.0 T 7 -134.3450395 -0.397173E-02 0.453E-02 0.03 1.0 T 8 -134.3451464 -0.106963E-03 0.294E-02 0.03 1.0 T 9 -134.3451818 -0.354107E-04 0.100E-02 0.03 1.1 T 10 -134.3451919 -0.100325E-04 0.336E-03 0.03 3.2 T 11 -134.3451918 0.413157E-07 0.338E-03 0.03 3.1 T 12 -134.3451924 -0.560109E-06 0.126E-03 0.03 8.4 T 13 -134.3451925 -0.104957E-06 0.628E-04 0.03 16.9 T 14 -134.3451925 -0.392944E-08 0.344E-04 0.03 30.9 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.049 sec * total energy : -132.4013096 Eh change -0.2350062E-02 Eh gradient norm : 0.0202881 Eh/α predicted -0.2265245E-02 ( -3.61%) displ. norm : 0.6714099 α lambda -0.2960591E-02 maximum displ.: 0.2768322 α in ANC's #11, #10, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.3388070 -0.134339E+03 0.206E-01 0.03 0.0 T 2 -134.3171492 0.216579E-01 0.463E-01 0.09 1.0 T 3 -134.3385820 -0.214328E-01 0.201E-01 0.03 1.0 T 4 -134.3394837 -0.901638E-03 0.117E-01 0.04 1.0 T 5 -134.3385962 0.887484E-03 0.140E-01 0.04 1.0 T 6 -134.3405687 -0.197253E-02 0.921E-02 0.02 1.0 T 7 -134.3409967 -0.427998E-03 0.805E-02 0.03 1.0 T 8 -134.3411869 -0.190149E-03 0.421E-02 0.03 1.0 T 9 -134.3414681 -0.281246E-03 0.741E-03 0.03 1.4 T 10 -134.3414743 -0.615226E-05 0.378E-03 0.03 2.8 T 11 -134.3414752 -0.970247E-06 0.285E-03 0.03 3.7 T 12 -134.3414763 -0.105178E-05 0.942E-04 0.03 11.3 T 13 -134.3414763 0.171357E-07 0.591E-04 0.03 17.9 T 14 -134.3414763 -0.186643E-07 0.454E-04 0.03 23.3 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.043 sec * total energy : -132.4035297 Eh change -0.2220111E-02 Eh gradient norm : 0.0142063 Eh/α predicted -0.2147608E-02 ( -3.27%) displ. norm : 0.7110317 α lambda -0.2881792E-02 maximum displ.: 0.2916118 α in ANC's #11, #10, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.3368751 -0.134337E+03 0.222E-01 0.03 0.0 T 2 -134.3118433 0.250317E-01 0.486E-01 0.09 1.0 T 3 -134.3385893 -0.267460E-01 0.168E-01 0.03 1.0 T 4 -134.3380081 0.581229E-03 0.122E-01 0.04 1.0 T 5 -134.3360576 0.195044E-02 0.177E-01 0.04 1.0 T 6 -134.3395593 -0.350168E-02 0.697E-02 0.02 1.0 T 7 -134.3393297 0.229571E-03 0.732E-02 0.02 1.0 T 8 -134.3400310 -0.701231E-03 0.298E-02 0.02 1.0 T 9 -134.3401038 -0.728277E-04 0.211E-02 0.02 1.0 T 10 -134.3401753 -0.715074E-04 0.261E-03 0.02 4.1 T 11 -134.3401735 0.178762E-05 0.371E-03 0.02 2.9 T 12 -134.3401755 -0.198623E-05 0.862E-04 0.02 12.3 T 13 -134.3401755 0.619593E-11 0.781E-04 0.02 13.6 T 14 -134.3401755 0.629058E-08 0.680E-04 0.02 15.6 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.045 sec * total energy : -132.4055906 Eh change -0.2060838E-02 Eh gradient norm : 0.0197774 Eh/α predicted -0.2169372E-02 ( 5.27%) displ. norm : 0.5636368 α lambda -0.2379291E-02 maximum displ.: 0.2341898 α in ANC's #11, #10, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.3520406 -0.134352E+03 0.125E-01 0.02 0.0 T 2 -134.3295228 0.225179E-01 0.375E-01 0.10 1.0 T 3 -134.3508420 -0.213192E-01 0.127E-01 0.03 1.0 T 4 -134.3522816 -0.143968E-02 0.864E-02 0.02 1.0 T 5 -134.3519497 0.331913E-03 0.834E-02 0.03 1.0 T 6 -134.3526510 -0.701243E-03 0.497E-02 0.01 1.0 T 7 -134.3529154 -0.264436E-03 0.142E-02 0.02 1.0 T 8 -134.3529165 -0.110552E-05 0.368E-03 0.02 2.9 T 9 -134.3529171 -0.607805E-06 0.283E-03 0.02 3.7 T 10 -134.3529170 0.906669E-07 0.172E-03 0.02 6.2 T 11 -134.3529173 -0.227622E-06 0.610E-04 0.02 17.4 T 12 -134.3529173 -0.137683E-07 0.577E-04 0.02 18.4 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.049 sec * total energy : -132.4069812 Eh change -0.1390669E-02 Eh gradient norm : 0.0164117 Eh/α predicted -0.1567581E-02 ( 12.72%) displ. norm : 0.5682228 α lambda -0.1643927E-02 maximum displ.: 0.2630282 α in ANC's #11, #10, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.3572398 -0.134357E+03 0.125E-01 0.01 0.0 T 2 -134.3398699 0.173699E-01 0.347E-01 0.10 1.0 T 3 -134.3465637 -0.669379E-02 0.277E-01 0.07 1.0 T 4 -134.3579597 -0.113960E-01 0.505E-02 0.02 1.0 T 5 -134.3575491 0.410531E-03 0.702E-02 0.01 1.0 T 6 -134.3577283 -0.179111E-03 0.485E-02 0.02 1.0 T 7 -134.3579337 -0.205393E-03 0.284E-02 0.01 1.0 T 8 -134.3580290 -0.953869E-04 0.453E-03 0.01 2.3 T 9 -134.3580296 -0.569576E-06 0.240E-03 0.01 4.4 T 10 -134.3580295 0.853063E-07 0.181E-03 0.01 5.9 T 11 -134.3580298 -0.276475E-06 0.940E-04 0.01 11.3 T 12 -134.3580299 -0.531411E-07 0.317E-04 0.01 33.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.044 sec * total energy : -132.4080487 Eh change -0.1067430E-02 Eh gradient norm : 0.0109133 Eh/α predicted -0.1087363E-02 ( 1.87%) displ. norm : 0.4730837 α lambda -0.9323957E-03 maximum displ.: 0.2156910 α in ANC's #11, #7, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.3583244 -0.134358E+03 0.879E-02 0.02 0.0 T 2 -134.3455158 0.128086E-01 0.308E-01 0.07 1.0 T 3 -134.3549803 -0.946450E-02 0.150E-01 0.05 1.0 T 4 -134.3577059 -0.272561E-02 0.801E-02 0.01 1.0 T 5 -134.3583146 -0.608789E-03 0.487E-02 0.02 1.0 T 6 -134.3584408 -0.126112E-03 0.382E-02 0.01 1.0 T 7 -134.3586355 -0.194792E-03 0.102E-02 0.01 1.0 T 8 -134.3586402 -0.466121E-05 0.337E-03 0.01 3.1 T 9 -134.3586413 -0.109228E-05 0.165E-03 0.01 6.4 T 10 -134.3586414 -0.568694E-07 0.957E-04 0.01 11.1 T 11 -134.3586414 -0.247484E-07 0.579E-04 0.01 18.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.043 sec * total energy : -132.4087213 Eh change -0.6726293E-03 Eh gradient norm : 0.0056728 Eh/α predicted -0.5705391E-03 ( -15.18%) displ. norm : 0.4858185 α lambda -0.8858618E-03 maximum displ.: 0.1741123 α in ANC's #11, #1, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.3623817 -0.134362E+03 0.952E-02 0.02 0.0 T 2 -134.3448957 0.174860E-01 0.343E-01 0.09 1.0 T 3 -134.3603353 -0.154396E-01 0.130E-01 0.04 1.0 T 4 -134.3619138 -0.157851E-02 0.870E-02 0.02 1.0 T 5 -134.3622595 -0.345646E-03 0.657E-02 0.01 1.0 T 6 -134.3626521 -0.392599E-03 0.158E-02 0.01 1.0 T 7 -134.3626711 -0.190095E-04 0.969E-03 0.01 1.1 T 8 -134.3626831 -0.119711E-04 0.263E-03 0.01 4.0 T 9 -134.3626835 -0.391376E-06 0.151E-03 0.01 7.0 T 10 -134.3626835 -0.942563E-07 0.842E-04 0.01 12.6 T 11 -134.3626836 -0.494227E-07 0.313E-04 0.01 33.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.043 sec * total energy : -132.4092725 Eh change -0.5512316E-03 Eh gradient norm : 0.0105402 Eh/α predicted -0.5474720E-03 ( -0.68%) displ. norm : 0.4447736 α lambda -0.6152896E-03 maximum displ.: 0.1807784 α in ANC's #11, #7, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.3574693 -0.134357E+03 0.636E-02 0.02 0.0 T 2 -134.3535830 0.388622E-02 0.170E-01 0.03 1.0 T 3 -134.3551493 -0.156623E-02 0.120E-01 0.04 1.0 T 4 -134.3570379 -0.188867E-02 0.622E-02 0.01 1.0 T 5 -134.3574235 -0.385574E-03 0.300E-02 0.02 1.0 T 6 -134.3575264 -0.102874E-03 0.810E-03 0.01 1.3 T 7 -134.3575274 -0.105448E-05 0.498E-03 0.01 2.1 T 8 -134.3575303 -0.281996E-05 0.207E-03 0.01 5.1 T 9 -134.3575306 -0.304200E-06 0.136E-03 0.01 7.8 T 10 -134.3575307 -0.160931E-06 0.606E-04 0.01 17.5 T 11 -134.3575307 -0.971076E-08 0.257E-04 0.01 41.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.043 sec * total energy : -132.4097416 Eh change -0.4691039E-03 Eh gradient norm : 0.0076198 Eh/α predicted -0.3685083E-03 ( -21.44%) displ. norm : 0.4638643 α lambda -0.6341558E-03 maximum displ.: 0.1956135 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.3559197 -0.134356E+03 0.711E-02 0.01 0.0 T 2 -134.3547114 0.120832E-02 0.124E-01 0.01 1.0 T 3 -134.3511189 0.359241E-02 0.168E-01 0.06 1.0 T 4 -134.3555531 -0.443418E-02 0.601E-02 0.01 1.0 T 5 -134.3558472 -0.294070E-03 0.322E-02 0.01 1.0 T 6 -134.3559038 -0.565827E-04 0.179E-02 0.02 1.0 T 7 -134.3559472 -0.433994E-04 0.764E-03 0.01 1.4 T 8 -134.3559533 -0.613071E-05 0.121E-03 0.01 8.8 T 9 -134.3559533 -0.175696E-07 0.945E-04 0.01 11.2 T 10 -134.3559533 -0.985798E-08 0.540E-04 0.01 19.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.043 sec * total energy : -132.4102276 Eh change -0.4859740E-03 Eh gradient norm : 0.0077549 Eh/α predicted -0.3853079E-03 ( -20.71%) displ. norm : 0.5064926 α lambda -0.5911730E-03 maximum displ.: 0.2247714 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.3559330 -0.134356E+03 0.780E-02 0.01 0.0 T 2 -134.3503643 0.556869E-02 0.214E-01 0.06 1.0 T 3 -134.3502337 0.130527E-03 0.183E-01 0.04 1.0 T 4 -134.3556731 -0.543931E-02 0.550E-02 0.02 1.0 T 5 -134.3553515 0.321587E-03 0.727E-02 0.01 1.0 T 6 -134.3560153 -0.663872E-03 0.995E-03 0.01 1.1 T 7 -134.3560231 -0.772677E-05 0.498E-03 0.01 2.1 T 8 -134.3560226 0.433397E-06 0.237E-03 0.01 4.5 T 9 -134.3560234 -0.751307E-06 0.855E-04 0.01 12.4 T 10 -134.3560235 -0.568979E-07 0.591E-04 0.01 17.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -132.4106803 Eh change -0.4526903E-03 Eh gradient norm : 0.0063369 Eh/α predicted -0.3714165E-03 ( -17.95%) displ. norm : 0.5169481 α lambda -0.5379600E-03 maximum displ.: 0.2450494 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.3573534 -0.134357E+03 0.101E-01 0.01 0.0 T 2 -134.3441137 0.132396E-01 0.330E-01 0.10 1.0 T 3 -134.3492890 -0.517530E-02 0.218E-01 0.05 1.0 T 4 -134.3573808 -0.809175E-02 0.478E-02 0.02 1.0 T 5 -134.3569048 0.475977E-03 0.728E-02 0.01 1.0 T 6 -134.3575813 -0.676503E-03 0.138E-02 0.01 1.0 T 7 -134.3575961 -0.148074E-04 0.680E-03 0.01 1.6 T 8 -134.3575974 -0.127137E-05 0.293E-03 0.01 3.6 T 9 -134.3575986 -0.124105E-05 0.135E-03 0.01 7.9 T 10 -134.3575987 -0.816817E-07 0.825E-04 0.01 12.9 T 11 -134.3575988 -0.555473E-07 0.396E-04 0.01 26.8 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.044 sec * total energy : -132.4111213 Eh change -0.4409663E-03 Eh gradient norm : 0.0074508 Eh/α predicted -0.3408631E-03 ( -22.70%) displ. norm : 0.5434558 α lambda -0.5606341E-03 maximum displ.: 0.2757443 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.3586850 -0.134359E+03 0.119E-01 0.02 0.0 T 2 -134.3341577 0.245273E-01 0.417E-01 0.15 1.0 T 3 -134.3565539 -0.223962E-01 0.140E-01 0.03 1.0 T 4 -134.3586912 -0.213732E-02 0.771E-02 0.03 1.0 T 5 -134.3587022 -0.109555E-04 0.758E-02 0.01 1.0 T 6 -134.3594285 -0.726309E-03 0.253E-02 0.01 1.0 T 7 -134.3595056 -0.771687E-04 0.122E-02 0.01 1.0 T 8 -134.3595182 -0.125266E-04 0.370E-03 0.01 2.9 T 9 -134.3595199 -0.168607E-05 0.208E-03 0.01 5.1 T 10 -134.3595200 -0.169733E-06 0.145E-03 0.01 7.3 T 11 -134.3595203 -0.248570E-06 0.649E-04 0.01 16.3 T 12 -134.3595203 0.120488E-07 0.518E-04 0.01 20.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.051 sec * total energy : -132.4115843 Eh change -0.4629989E-03 Eh gradient norm : 0.0068774 Eh/α predicted -0.3631104E-03 ( -21.57%) displ. norm : 0.5448461 α lambda -0.4984820E-03 maximum displ.: 0.2937404 α in ANC's #1, #7, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.3596214 -0.134360E+03 0.123E-01 0.02 0.0 T 2 -134.3338931 0.257283E-01 0.420E-01 0.14 1.0 T 3 -134.3570913 -0.231981E-01 0.150E-01 0.03 1.0 T 4 -134.3596809 -0.258965E-02 0.790E-02 0.03 1.0 T 5 -134.3600015 -0.320553E-03 0.613E-02 0.01 1.0 T 6 -134.3604384 -0.436915E-03 0.225E-02 0.01 1.0 T 7 -134.3604841 -0.456837E-04 0.134E-02 0.01 1.0 T 8 -134.3605042 -0.201740E-04 0.378E-03 0.01 2.8 T 9 -134.3605059 -0.165842E-05 0.214E-03 0.01 4.9 T 10 -134.3605060 -0.108115E-06 0.162E-03 0.01 6.6 T 11 -134.3605063 -0.326098E-06 0.670E-04 0.01 15.8 T 12 -134.3605063 0.274926E-07 0.562E-04 0.01 18.9 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.044 sec * total energy : -132.4119657 Eh change -0.3814409E-03 Eh gradient norm : 0.0061505 Eh/α predicted -0.3232309E-03 ( -15.26%) displ. norm : 0.4369895 α lambda -0.3105960E-03 maximum displ.: 0.2528830 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.3599842 -0.134360E+03 0.891E-02 0.01 0.0 T 2 -134.3413106 0.186736E-01 0.344E-01 0.11 1.0 T 3 -134.3562368 -0.149261E-01 0.158E-01 0.04 1.0 T 4 -134.3602592 -0.402248E-02 0.412E-02 0.01 1.0 T 5 -134.3603140 -0.547261E-04 0.180E-02 0.01 1.0 T 6 -134.3603147 -0.710924E-06 0.116E-02 0.01 1.0 T 7 -134.3603264 -0.117182E-04 0.725E-03 0.01 1.5 T 8 -134.3603316 -0.522023E-05 0.221E-03 0.01 4.8 T 9 -134.3603322 -0.582618E-06 0.120E-03 0.01 8.8 T 10 -134.3603323 -0.619019E-07 0.696E-04 0.01 15.2 T 11 -134.3603323 -0.225652E-07 0.374E-04 0.01 28.4 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.043 sec * total energy : -132.4122033 Eh change -0.2375806E-03 Eh gradient norm : 0.0053994 Eh/α predicted -0.1849592E-03 ( -22.15%) displ. norm : 0.3325404 α lambda -0.2213387E-03 maximum displ.: 0.2091134 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.3606964 -0.134361E+03 0.590E-02 0.01 0.0 T 2 -134.3601356 0.560755E-03 0.102E-01 0.02 1.0 T 3 -134.3578216 0.231399E-02 0.128E-01 0.03 1.0 T 4 -134.3603789 -0.255724E-02 0.513E-02 0.02 1.0 T 5 -134.3601658 0.213112E-03 0.625E-02 0.02 1.0 T 6 -134.3607093 -0.543484E-03 0.701E-03 0.01 1.5 T 7 -134.3607136 -0.431925E-05 0.271E-03 0.01 3.9 T 8 -134.3607135 0.112109E-06 0.126E-03 0.01 8.4 T 9 -134.3607136 -0.166434E-06 0.528E-04 0.01 20.1 T 10 -134.3607136 0.117396E-07 0.578E-04 0.01 18.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.043 sec * total energy : -132.4123769 Eh change -0.1735958E-03 Eh gradient norm : 0.0045858 Eh/α predicted -0.1229082E-03 ( -29.20%) displ. norm : 0.2870514 α lambda -0.1945376E-03 maximum displ.: 0.1906700 α in ANC's #1, #5, #12, ... * RMSD in coord.: 0.8033110 α energy gain -0.3299225E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9913613014781851E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010134 0.010296 0.010519 0.010657 0.011010 0.011100 0.011291 0.011415 0.011567 0.011827 0.012044 Highest eigenvalues 2.115496 2.146535 2.148485 2.227544 2.245085 2.248030 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.3604254 -0.134360E+03 0.524E-02 0.01 0.0 T 2 -134.3546537 0.577173E-02 0.189E-01 0.05 1.0 T 3 -134.3586918 -0.403811E-02 0.107E-01 0.03 1.0 T 4 -134.3604076 -0.171575E-02 0.335E-02 0.01 1.0 T 5 -134.3602431 0.164424E-03 0.426E-02 0.01 1.0 T 6 -134.3604820 -0.238829E-03 0.100E-02 0.01 1.1 T 7 -134.3604955 -0.135398E-04 0.303E-03 0.01 3.5 T 8 -134.3604957 -0.200698E-06 0.911E-04 0.01 11.6 T 9 -134.3604957 -0.514417E-07 0.461E-04 0.01 23.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.050 sec * total energy : -132.4125265 Eh change -0.1496460E-03 Eh gradient norm : 0.0038034 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0637812 α lambda -0.6456686E-04 maximum displ.: 0.0405781 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.3603522 -0.134360E+03 0.203E-02 0.01 0.0 T 2 -134.3558441 0.450802E-02 0.158E-01 0.04 1.0 T 3 -134.3603532 -0.450906E-02 0.194E-02 0.01 1.0 T 4 -134.3603887 -0.355000E-04 0.100E-02 0.01 1.1 T 5 -134.3603912 -0.248547E-05 0.988E-03 0.01 1.1 T 6 -134.3603991 -0.793403E-05 0.217E-03 0.01 4.9 T 7 -134.3603995 -0.417896E-06 0.121E-03 0.01 8.7 T 8 -134.3603996 -0.368003E-07 0.385E-04 0.01 27.6 T 9 -134.3603996 -0.156518E-08 0.174E-04 0.01 61.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.045 sec * total energy : -132.4125838 Eh change -0.5723414E-04 Eh gradient norm : 0.0020759 Eh/α predicted -0.3448984E-04 ( -39.74%) displ. norm : 0.1872464 α lambda -0.1432064E-03 maximum displ.: 0.1125286 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.3597608 -0.134360E+03 0.479E-02 0.02 0.0 T 2 -134.3445265 0.152343E-01 0.295E-01 0.09 1.0 T 3 -134.3595996 -0.150731E-01 0.523E-02 0.02 1.0 T 4 -134.3599475 -0.347886E-03 0.192E-02 0.01 1.0 T 5 -134.3598953 0.522311E-04 0.223E-02 0.01 1.0 T 6 -134.3599543 -0.590627E-04 0.877E-03 0.01 1.2 T 7 -134.3599640 -0.966414E-05 0.312E-03 0.01 3.4 T 8 -134.3599641 -0.103691E-06 0.841E-04 0.01 12.6 T 9 -134.3599641 0.465647E-08 0.512E-04 0.01 20.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -132.4126810 Eh change -0.9725641E-04 Eh gradient norm : 0.0027065 Eh/α predicted -0.7411886E-04 ( -23.79%) displ. norm : 0.1629474 α lambda -0.7281061E-04 maximum displ.: 0.1026115 α in ANC's #1, #12, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.3594926 -0.134359E+03 0.396E-02 0.02 0.0 T 2 -134.3465857 0.129069E-01 0.269E-01 0.07 1.0 T 3 -134.3594388 -0.128531E-01 0.395E-02 0.02 1.0 T 4 -134.3596185 -0.179683E-03 0.196E-02 0.01 1.0 T 5 -134.3596009 0.176064E-04 0.229E-02 0.01 1.0 T 6 -134.3596516 -0.507406E-04 0.459E-03 0.01 2.3 T 7 -134.3596541 -0.244026E-05 0.232E-03 0.01 4.6 T 8 -134.3596542 -0.792587E-07 0.559E-04 0.01 19.0 T 9 -134.3596542 -0.111182E-07 0.301E-04 0.01 35.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.043 sec * total energy : -132.4127367 Eh change -0.5572199E-04 Eh gradient norm : 0.0035256 Eh/α predicted -0.3738233E-04 ( -32.91%) displ. norm : 0.1656945 α lambda -0.6696397E-04 maximum displ.: 0.1061937 α in ANC's #1, #11, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.3595849 -0.134360E+03 0.309E-02 0.01 0.0 T 2 -134.3536192 0.596570E-02 0.183E-01 0.05 1.0 T 3 -134.3593985 -0.577932E-02 0.411E-02 0.02 1.0 T 4 -134.3596463 -0.247817E-03 0.145E-02 0.01 1.0 T 5 -134.3596447 0.158661E-05 0.611E-03 0.01 1.7 T 6 -134.3596467 -0.199146E-05 0.178E-03 0.01 6.0 T 7 -134.3596467 -0.282181E-07 0.676E-04 0.01 15.7 T 8 -134.3596467 0.243135E-07 0.689E-04 0.01 15.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.045 sec * total energy : -132.4127923 Eh change -0.5553778E-04 Eh gradient norm : 0.0029022 Eh/α predicted -0.3440912E-04 ( -38.04%) displ. norm : 0.1864309 α lambda -0.7234614E-04 maximum displ.: 0.1233691 α in ANC's #1, #11, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.3599329 -0.134360E+03 0.294E-02 0.01 0.0 T 2 -134.3562509 0.368195E-02 0.145E-01 0.03 1.0 T 3 -134.3596469 -0.339595E-02 0.455E-02 0.02 1.0 T 4 -134.3599684 -0.321500E-03 0.170E-02 0.01 1.0 T 5 -134.3599645 0.385700E-05 0.774E-03 0.01 1.4 T 6 -134.3599672 -0.261097E-05 0.445E-03 0.01 2.4 T 7 -134.3599698 -0.261793E-05 0.187E-03 0.01 5.7 T 8 -134.3599700 -0.192480E-06 0.403E-04 0.01 26.3 T 9 -134.3599700 -0.840413E-08 0.236E-04 0.01 45.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.050 sec * total energy : -132.4128497 Eh change -0.5741332E-04 Eh gradient norm : 0.0015991 Eh/α predicted -0.3744298E-04 ( -34.78%) displ. norm : 0.2548599 α lambda -0.5268352E-04 maximum displ.: 0.1752470 α in ANC's #1, #11, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.3604338 -0.134360E+03 0.339E-02 0.01 0.0 T 2 -134.3601639 0.269919E-03 0.540E-02 0.01 1.0 T 3 -134.3590185 0.114539E-02 0.894E-02 0.03 1.0 T 4 -134.3603384 -0.131995E-02 0.313E-02 0.01 1.0 T 5 -134.3604175 -0.790471E-04 0.132E-02 0.01 1.0 T 6 -134.3604338 -0.162997E-04 0.593E-03 0.01 1.8 T 7 -134.3604386 -0.484695E-05 0.169E-03 0.01 6.3 T 8 -134.3604387 -0.803946E-07 0.508E-04 0.01 20.9 T 9 -134.3604387 -0.200953E-08 0.333E-04 0.01 31.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.049 sec * total energy : -132.4129063 Eh change -0.5659293E-04 Eh gradient norm : 0.0020751 Eh/α predicted -0.2710232E-04 ( -52.11%) displ. norm : 0.1027620 α lambda -0.3024648E-04 maximum displ.: 0.0743307 α in ANC's #1, #11, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.3606613 -0.134361E+03 0.142E-02 0.01 0.0 T 2 -134.3605198 0.141509E-03 0.326E-02 0.02 1.0 T 3 -134.3604448 0.749760E-04 0.354E-02 0.01 1.0 T 4 -134.3606428 -0.197981E-03 0.138E-02 0.01 1.0 T 5 -134.3606437 -0.892911E-06 0.135E-02 0.01 1.0 T 6 -134.3606631 -0.194649E-04 0.262E-03 0.01 4.1 T 7 -134.3606639 -0.713070E-06 0.498E-04 0.01 21.3 T 8 -134.3606639 -0.426408E-08 0.339E-04 0.01 31.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.049 sec * total energy : -132.4129338 Eh change -0.2753727E-04 Eh gradient norm : 0.0019017 Eh/α predicted -0.1528498E-04 ( -44.49%) displ. norm : 0.2006812 α lambda -0.4561385E-04 maximum displ.: 0.1414046 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.3609128 -0.134361E+03 0.331E-02 0.01 0.0 T 2 -134.3570670 0.384584E-02 0.149E-01 0.05 1.0 T 3 -134.3606512 -0.358427E-02 0.486E-02 0.01 1.0 T 4 -134.3609255 -0.274317E-03 0.227E-02 0.01 1.0 T 5 -134.3608813 0.442684E-04 0.253E-02 0.01 1.0 T 6 -134.3609531 -0.718611E-04 0.682E-03 0.01 1.6 T 7 -134.3609586 -0.544599E-05 0.195E-03 0.01 5.4 T 8 -134.3609586 -0.128104E-07 0.712E-04 0.01 14.9 T 9 -134.3609586 -0.220105E-07 0.279E-04 0.01 38.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.044 sec * total energy : -132.4129878 Eh change -0.5398207E-04 Eh gradient norm : 0.0013355 Eh/α predicted -0.2321878E-04 ( -56.99%) displ. norm : 0.1809123 α lambda -0.3113478E-04 maximum displ.: 0.1332350 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.3606996 -0.134361E+03 0.258E-02 0.01 0.0 T 2 -134.3601711 0.528525E-03 0.632E-02 0.02 1.0 T 3 -134.3599342 0.236944E-03 0.662E-02 0.02 1.0 T 4 -134.3606531 -0.718960E-03 0.230E-02 0.01 1.0 T 5 -134.3606293 0.237753E-04 0.260E-02 0.01 1.0 T 6 -134.3607050 -0.756810E-04 0.590E-03 0.01 1.8 T 7 -134.3607093 -0.424092E-05 0.120E-03 0.01 8.8 T 8 -134.3607093 -0.147845E-07 0.612E-04 0.01 17.3 T 9 -134.3607093 -0.118007E-08 0.214E-04 0.01 49.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.044 sec * total energy : -132.4130261 Eh change -0.3830114E-04 Eh gradient norm : 0.0011557 Eh/α predicted -0.1579454E-04 ( -58.76%) displ. norm : 0.1338407 α lambda -0.2282498E-04 maximum displ.: 0.1028663 α in ANC's #1, #8, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.3608787 -0.134361E+03 0.167E-02 0.01 0.0 T 2 -134.3608521 0.265698E-04 0.224E-02 0.01 1.0 T 3 -134.3606338 0.218305E-03 0.368E-02 0.01 1.0 T 4 -134.3607763 -0.142425E-03 0.267E-02 0.02 1.0 T 5 -134.3608722 -0.959205E-04 0.712E-03 0.01 1.5 T 6 -134.3608759 -0.368671E-05 0.540E-03 0.01 2.0 T 7 -134.3608800 -0.414167E-05 0.734E-04 0.01 14.4 T 8 -134.3608800 -0.118345E-07 0.509E-04 0.01 20.8 T 9 -134.3608800 -0.144447E-07 0.148E-04 0.01 71.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -132.4130563 Eh change -0.3021321E-04 Eh gradient norm : 0.0010091 Eh/α predicted -0.1150374E-04 ( -61.92%) displ. norm : 0.1232263 α lambda -0.2361016E-04 maximum displ.: 0.0944349 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.3609774 -0.134361E+03 0.142E-02 0.01 0.0 T 2 -134.3606354 0.342003E-03 0.448E-02 0.01 1.0 T 3 -134.3608692 -0.233773E-03 0.266E-02 0.02 1.0 T 4 -134.3609807 -0.111524E-03 0.103E-02 0.01 1.0 T 5 -134.3609748 0.587817E-05 0.606E-03 0.01 1.7 T 6 -134.3609809 -0.611972E-05 0.206E-03 0.01 5.1 T 7 -134.3609812 -0.261270E-06 0.987E-04 0.01 10.7 T 8 -134.3609813 -0.108799E-06 0.427E-04 0.01 24.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.044 sec * total energy : -132.4130880 Eh change -0.3168387E-04 Eh gradient norm : 0.0009286 Eh/α predicted -0.1188641E-04 ( -62.48%) displ. norm : 0.1407075 α lambda -0.2690162E-04 maximum displ.: 0.1048255 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.3609163 -0.134361E+03 0.154E-02 0.01 0.0 T 2 -134.3606911 0.225222E-03 0.360E-02 0.01 1.0 T 3 -134.3607680 -0.769120E-04 0.301E-02 0.02 1.0 T 4 -134.3608840 -0.115995E-03 0.188E-02 0.01 1.0 T 5 -134.3609017 -0.176516E-04 0.119E-02 0.01 1.0 T 6 -134.3609173 -0.156319E-04 0.347E-03 0.01 3.1 T 7 -134.3609193 -0.202626E-05 0.792E-04 0.01 13.4 T 8 -134.3609194 -0.814146E-08 0.351E-04 0.01 30.2 T 9 -134.3609194 -0.416668E-08 0.141E-04 0.01 75.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.045 sec * total energy : -132.4131236 Eh change -0.3564387E-04 Eh gradient norm : 0.0008925 Eh/α predicted -0.1357039E-04 ( -61.93%) displ. norm : 0.1522439 α lambda -0.2642917E-04 maximum displ.: 0.1120847 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.3609222 -0.134361E+03 0.161E-02 0.01 0.0 T 2 -134.3608804 0.418633E-04 0.190E-02 0.01 1.0 T 3 -134.3604586 0.421745E-03 0.505E-02 0.01 1.0 T 4 -134.3608570 -0.398392E-03 0.225E-02 0.01 1.0 T 5 -134.3609059 -0.488715E-04 0.114E-02 0.01 1.0 T 6 -134.3609224 -0.164829E-04 0.263E-03 0.01 4.0 T 7 -134.3609233 -0.957745E-06 0.851E-04 0.01 12.5 T 8 -134.3609233 -0.808478E-08 0.295E-04 0.01 36.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.044 sec * total energy : -132.4131587 Eh change -0.3503839E-04 Eh gradient norm : 0.0008565 Eh/α predicted -0.1335148E-04 ( -61.89%) displ. norm : 0.1476979 α lambda -0.2411225E-04 maximum displ.: 0.1089919 α in ANC's #1, #11, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.3608570 -0.134361E+03 0.168E-02 0.01 0.0 T 2 -134.3604813 0.375683E-03 0.464E-02 0.02 1.0 T 3 -134.3607549 -0.273538E-03 0.254E-02 0.01 1.0 T 4 -134.3608540 -0.990869E-04 0.135E-02 0.01 1.0 T 5 -134.3608568 -0.285565E-05 0.551E-03 0.01 1.9 T 6 -134.3608597 -0.286478E-05 0.341E-03 0.01 3.1 T 7 -134.3608612 -0.149555E-05 0.689E-04 0.01 15.4 T 8 -134.3608612 -0.110808E-08 0.372E-04 0.01 28.5 T 9 -134.3608612 -0.549488E-08 0.128E-04 0.01 82.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -132.4131912 Eh change -0.3249329E-04 Eh gradient norm : 0.0008131 Eh/α predicted -0.1217471E-04 ( -62.53%) displ. norm : 0.1457350 α lambda -0.2390074E-04 maximum displ.: 0.1077488 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.3608136 -0.134361E+03 0.181E-02 0.01 0.0 T 2 -134.3596259 0.118775E-02 0.807E-02 0.03 1.0 T 3 -134.3607900 -0.116416E-02 0.167E-02 0.01 1.0 T 4 -134.3608246 -0.345302E-04 0.125E-02 0.01 1.0 T 5 -134.3608256 -0.107208E-05 0.280E-03 0.01 3.8 T 6 -134.3608259 -0.279141E-06 0.122E-03 0.01 8.7 T 7 -134.3608259 -0.778061E-08 0.586E-04 0.01 18.1 T 8 -134.3608259 0.407102E-07 0.757E-04 0.01 14.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.045 sec * total energy : -132.4132237 Eh change -0.3253119E-04 Eh gradient norm : 0.0007154 Eh/α predicted -0.1206539E-04 ( -62.91%) displ. norm : 0.1568047 α lambda -0.2573913E-04 maximum displ.: 0.1163554 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.3607667 -0.134361E+03 0.207E-02 0.01 0.0 T 2 -134.3590843 0.168242E-02 0.958E-02 0.03 1.0 T 3 -134.3607530 -0.166876E-02 0.176E-02 0.01 1.0 T 4 -134.3607089 0.441543E-04 0.256E-02 0.01 1.0 T 5 -134.3607671 -0.582219E-04 0.133E-02 0.01 1.0 T 6 -134.3607844 -0.173382E-04 0.269E-03 0.01 3.9 T 7 -134.3607847 -0.282316E-06 0.696E-04 0.01 15.2 T 8 -134.3607847 -0.195680E-07 0.443E-04 0.01 23.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.044 sec * total energy : -132.4132596 Eh change -0.3591619E-04 Eh gradient norm : 0.0005858 Eh/α predicted -0.1301483E-04 ( -63.76%) displ. norm : 0.1848453 α lambda -0.2993077E-04 maximum displ.: 0.1364169 α in ANC's #1, #2, #16, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.3606220 -0.134361E+03 0.228E-02 0.01 0.0 T 2 -134.3594835 0.113857E-02 0.795E-02 0.03 1.0 T 3 -134.3605581 -0.107461E-02 0.246E-02 0.01 1.0 T 4 -134.3605877 -0.296701E-04 0.248E-02 0.01 1.0 T 5 -134.3605941 -0.639686E-05 0.178E-02 0.01 1.0 T 6 -134.3606337 -0.395288E-04 0.271E-03 0.01 3.9 T 7 -134.3606343 -0.592500E-06 0.494E-04 0.01 21.5 T 8 -134.3606343 -0.927020E-08 0.465E-04 0.01 22.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.046 sec * total energy : -132.4133015 Eh change -0.4185325E-04 Eh gradient norm : 0.0006296 Eh/α predicted -0.1519436E-04 ( -63.70%) displ. norm : 0.2408342 α lambda -0.3785149E-04 maximum displ.: 0.1758194 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.3604396 -0.134360E+03 0.293E-02 0.01 0.0 T 2 -134.3588069 0.163273E-02 0.961E-02 0.03 1.0 T 3 -134.3602741 -0.146723E-02 0.368E-02 0.01 1.0 T 4 -134.3603974 -0.123306E-03 0.299E-02 0.01 1.0 T 5 -134.3603583 0.391282E-04 0.273E-02 0.01 1.0 T 6 -134.3604568 -0.985494E-04 0.246E-03 0.01 4.3 T 7 -134.3604573 -0.519833E-06 0.825E-04 0.01 12.9 T 8 -134.3604574 -0.197575E-07 0.562E-04 0.01 18.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.044 sec * total energy : -132.4133544 Eh change -0.5292460E-04 Eh gradient norm : 0.0007315 Eh/α predicted -0.1941488E-04 ( -63.32%) displ. norm : 0.3336347 α lambda -0.5053493E-04 maximum displ.: 0.2408112 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.3600965 -0.134360E+03 0.391E-02 0.01 0.0 T 2 -134.3593645 0.732052E-03 0.719E-02 0.02 1.0 T 3 -134.3587333 0.631186E-03 0.880E-02 0.02 1.0 T 4 -134.3597136 -0.980284E-03 0.564E-02 0.02 1.0 T 5 -134.3598527 -0.139125E-03 0.472E-02 0.01 1.0 T 6 -134.3601077 -0.255002E-03 0.282E-03 0.01 3.8 T 7 -134.3601084 -0.695886E-06 0.101E-03 0.01 10.5 T 8 -134.3601085 -0.454405E-07 0.705E-04 0.01 15.0 T 9 -134.3601085 -0.114517E-08 0.389E-04 0.01 27.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.044 sec * total energy : -132.4134255 Eh change -0.7106343E-04 Eh gradient norm : 0.0009724 Eh/α predicted -0.2652068E-04 ( -62.68%) displ. norm : 0.4805643 α lambda -0.7088908E-04 maximum displ.: 0.3448768 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.3593549 -0.134359E+03 0.552E-02 0.01 0.0 T 2 -134.3587101 0.644824E-03 0.795E-02 0.02 1.0 T 3 -134.3560288 0.268127E-02 0.135E-01 0.03 1.0 T 4 -134.3584114 -0.238253E-02 0.855E-02 0.02 1.0 T 5 -134.3586718 -0.260387E-03 0.733E-02 0.01 1.0 T 6 -134.3593654 -0.693649E-03 0.537E-03 0.01 2.0 T 7 -134.3593680 -0.257299E-05 0.200E-03 0.01 5.3 T 8 -134.3593684 -0.433816E-06 0.111E-03 0.01 9.6 T 9 -134.3593684 -0.103724E-07 0.637E-04 0.01 16.6 T 10 -134.3593684 0.133696E-08 0.479E-04 0.01 22.1 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.044 sec * total energy : -132.4135246 Eh change -0.9911163E-04 Eh gradient norm : 0.0014025 Eh/α predicted -0.3908369E-04 ( -60.57%) displ. norm : 0.6775387 α lambda -0.9819986E-04 maximum displ.: 0.4866866 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -134.3580458 -0.134358E+03 0.767E-02 0.01 0.0 T 2 -134.3577070 0.338850E-03 0.898E-02 0.02 1.0 T 3 -134.3551698 0.253716E-02 0.127E-01 0.03 1.0 T 4 -134.3531725 0.199735E-02 0.175E-01 0.05 1.0 T 5 -134.3567120 -0.353949E-02 0.994E-02 0.02 1.0 T 6 -134.3580412 -0.132925E-02 0.130E-02 0.01 1.0 T 7 -134.3580617 -0.205043E-04 0.388E-03 0.01 2.7 T 8 -134.3580629 -0.122770E-05 0.206E-03 0.01 5.1 T 9 -134.3580632 -0.249061E-06 0.102E-03 0.01 10.4 T 10 -134.3580632 -0.152152E-07 0.744E-04 0.01 14.2 T 11 -134.3580633 -0.658610E-07 0.266E-04 0.01 39.8 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.044 sec * total energy : -132.4136570 Eh change -0.1323858E-03 Eh gradient norm : 0.0022266 Eh/α predicted -0.5911936E-04 ( -55.34%) displ. norm : 0.5509315 α lambda -0.1192685E-03 maximum displ.: 0.3994581 α in ANC's #1, #2, #10, ... * RMSD in coord.: 0.4450826 α energy gain -0.1280082E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9929671768490894E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010133 0.010285 0.010540 0.010639 0.011049 0.011080 0.011323 0.011448 0.011597 0.011815 0.012073 Highest eigenvalues 2.112149 2.144456 2.144547 2.222635 2.244847 2.247520 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -134.3576176 -0.134358E+03 0.610E-02 0.01 0.0 T 2 -134.3574676 0.150026E-03 0.707E-02 0.01 1.0 T 3 -134.3571988 0.268718E-03 0.644E-02 0.01 1.0 T 4 -134.3561528 0.104602E-02 0.100E-01 0.02 1.0 T 5 -134.3544800 0.167284E-02 0.132E-01 0.04 1.0 T 6 -134.3576278 -0.314783E-02 0.565E-03 0.01 1.9 T 7 -134.3576301 -0.232752E-05 0.193E-03 0.01 5.5 T 8 -134.3576305 -0.390633E-06 0.129E-03 0.01 8.2 T 9 -134.3576305 0.354336E-07 0.945E-04 0.01 11.2 T 10 -134.3576305 -0.155524E-07 0.744E-04 0.01 14.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.044 sec * total energy : -132.4137651 Eh change -0.1081444E-03 Eh gradient norm : 0.0024499 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0392810 α lambda -0.3553068E-04 maximum displ.: 0.0171552 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -134.3603689 -0.134360E+03 0.860E-03 0.01 0.0 T 2 -134.3599695 0.399387E-03 0.469E-02 0.01 1.0 T 3 -134.3603703 -0.400745E-03 0.650E-03 0.01 1.6 T 4 -134.3603667 0.361120E-05 0.867E-03 0.01 1.2 T 5 -134.3603612 0.549223E-05 0.940E-03 0.01 1.1 T 6 -134.3603723 -0.111115E-04 0.196E-03 0.01 5.4 T 7 -134.3603728 -0.554321E-06 0.495E-04 0.01 21.4 T 8 -134.3603728 -0.487310E-08 0.255E-04 0.01 41.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.051 sec * total energy : -132.4137937 Eh change -0.2857548E-04 Eh gradient norm : 0.0009695 Eh/α predicted -0.1789464E-04 ( -37.38%) displ. norm : 0.1673171 α lambda -0.5738312E-04 maximum displ.: 0.0755110 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -134.3654441 -0.134365E+03 0.316E-02 0.01 0.0 T 2 -134.3605184 0.492570E-02 0.165E-01 0.04 1.0 T 3 -134.3654380 -0.491954E-02 0.237E-02 0.01 1.0 T 4 -134.3654608 -0.228549E-04 0.266E-02 0.01 1.0 T 5 -134.3654203 0.405572E-04 0.224E-02 0.01 1.0 T 6 -134.3654830 -0.626818E-04 0.819E-03 0.01 1.3 T 7 -134.3654941 -0.111500E-04 0.159E-03 0.01 6.7 T 8 -134.3654942 -0.130376E-06 0.749E-04 0.01 14.2 T 9 -134.3654942 -0.504988E-08 0.397E-04 0.01 26.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.046 sec * total energy : -132.4138399 Eh change -0.4621616E-04 Eh gradient norm : 0.0027858 Eh/α predicted -0.2904902E-04 ( -37.15%) displ. norm : 0.0733484 α lambda -0.2799998E-04 maximum displ.: 0.0370318 α in ANC's #1, #9, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -134.3645470 -0.134365E+03 0.118E-02 0.01 0.0 T 2 -134.3644479 0.991098E-04 0.260E-02 0.01 1.0 T 3 -134.3644622 -0.143469E-04 0.224E-02 0.01 1.0 T 4 -134.3644502 0.120233E-04 0.246E-02 0.01 1.0 T 5 -134.3645432 -0.930041E-04 0.101E-02 0.01 1.1 T 6 -134.3645490 -0.576513E-05 0.186E-03 0.01 5.7 T 7 -134.3645495 -0.527866E-06 0.775E-04 0.01 13.7 T 8 -134.3645495 -0.192283E-07 0.233E-04 0.01 45.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.052 sec * total energy : -132.4138641 Eh change -0.2420996E-04 Eh gradient norm : 0.0022207 Eh/α predicted -0.1407569E-04 ( -41.86%) displ. norm : 0.2157493 α lambda -0.7430019E-04 maximum displ.: 0.1101158 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -134.3609228 -0.134361E+03 0.347E-02 0.01 0.0 T 2 -134.3595549 0.136794E-02 0.940E-02 0.02 1.0 T 3 -134.3600127 -0.457773E-03 0.732E-02 0.02 1.0 T 4 -134.3608651 -0.852484E-03 0.320E-02 0.01 1.0 T 5 -134.3607247 0.140398E-03 0.391E-02 0.01 1.0 T 6 -134.3609314 -0.206650E-03 0.693E-03 0.01 1.5 T 7 -134.3609381 -0.673914E-05 0.158E-03 0.01 6.7 T 8 -134.3609381 0.267693E-08 0.984E-04 0.01 10.8 T 9 -134.3609382 -0.532476E-07 0.415E-04 0.01 25.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.045 sec * total energy : -132.4139152 Eh change -0.5107235E-04 Eh gradient norm : 0.0009833 Eh/α predicted -0.3887969E-04 ( -23.87%) displ. norm : 0.2566031 α lambda -0.3581314E-04 maximum displ.: 0.1399901 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -134.3586729 -0.134359E+03 0.361E-02 0.01 0.0 T 2 -134.3584987 0.174231E-03 0.455E-02 0.01 1.0 T 3 -134.3572085 0.129016E-02 0.904E-02 0.02 1.0 T 4 -134.3581980 -0.989524E-03 0.599E-02 0.02 1.0 T 5 -134.3582896 -0.915935E-04 0.535E-02 0.01 1.0 T 6 -134.3586725 -0.382841E-03 0.626E-03 0.01 1.7 T 7 -134.3586780 -0.548385E-05 0.171E-03 0.01 6.2 T 8 -134.3586780 -0.536517E-07 0.676E-04 0.01 15.7 T 9 -134.3586780 -0.104475E-08 0.379E-04 0.01 28.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.050 sec * total energy : -132.4139531 Eh change -0.3789074E-04 Eh gradient norm : 0.0022797 Eh/α predicted -0.1843130E-04 ( -51.36%) displ. norm : 0.1357974 α lambda -0.3797953E-04 maximum displ.: 0.0781362 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -134.3589620 -0.134359E+03 0.181E-02 0.01 0.0 T 2 -134.3584514 0.510639E-03 0.545E-02 0.02 1.0 T 3 -134.3587607 -0.309324E-03 0.356E-02 0.01 1.0 T 4 -134.3589494 -0.188671E-03 0.177E-02 0.01 1.0 T 5 -134.3588793 0.700979E-04 0.257E-02 0.01 1.0 T 6 -134.3589643 -0.850249E-04 0.522E-03 0.01 2.0 T 7 -134.3589677 -0.342595E-05 0.128E-03 0.01 8.3 T 8 -134.3589678 -0.300363E-07 0.369E-04 0.01 28.7 T 9 -134.3589678 -0.247326E-09 0.253E-04 0.01 41.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.044 sec * total energy : -132.4139886 Eh change -0.3551870E-04 Eh gradient norm : 0.0022479 Eh/α predicted -0.1934396E-04 ( -45.54%) displ. norm : 0.3036709 α lambda -0.1001857E-03 maximum displ.: 0.1748719 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -134.3604846 -0.134360E+03 0.412E-02 0.01 0.0 T 2 -134.3545620 0.592259E-02 0.181E-01 0.05 1.0 T 3 -134.3601143 -0.555223E-02 0.549E-02 0.01 1.0 T 4 -134.3604139 -0.299655E-03 0.432E-02 0.01 1.0 T 5 -134.3601913 0.222679E-03 0.527E-02 0.01 1.0 T 6 -134.3605285 -0.337234E-03 0.122E-02 0.01 1.0 T 7 -134.3605488 -0.202862E-04 0.355E-03 0.01 3.0 T 8 -134.3605491 -0.299875E-06 0.867E-04 0.01 12.2 T 9 -134.3605491 -0.968237E-08 0.578E-04 0.01 18.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.050 sec * total energy : -132.4140724 Eh change -0.8386447E-04 Eh gradient norm : 0.0017576 Eh/α predicted -0.5471070E-04 ( -34.76%) displ. norm : 0.6382961 α lambda -0.1090661E-03 maximum displ.: 0.3736901 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -134.3611270 -0.134361E+03 0.807E-02 0.01 0.0 T 2 -134.3476628 0.134642E-01 0.278E-01 0.07 1.0 T 3 -134.3589848 -0.113220E-01 0.122E-01 0.03 1.0 T 4 -134.3604657 -0.148089E-02 0.971E-02 0.01 1.0 T 5 -134.3597077 0.758036E-03 0.111E-01 0.02 1.0 T 6 -134.3612044 -0.149671E-02 0.265E-02 0.01 1.0 T 7 -134.3613029 -0.985234E-04 0.779E-03 0.01 1.4 T 8 -134.3613048 -0.185174E-05 0.183E-03 0.01 5.8 T 9 -134.3613049 -0.108958E-06 0.118E-03 0.01 9.0 T 10 -134.3613049 0.118627E-07 0.938E-04 0.01 11.3 T 11 -134.3613049 -0.278183E-07 0.270E-04 0.01 39.2 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.050 sec * total energy : -132.4141982 Eh change -0.1257738E-03 Eh gradient norm : 0.0025162 Eh/α predicted -0.6440321E-04 ( -48.79%) displ. norm : 0.3670392 α lambda -0.8915150E-04 maximum displ.: 0.2209275 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -134.3614071 -0.134361E+03 0.417E-02 0.01 0.0 T 2 -134.3599478 0.145932E-02 0.953E-02 0.02 1.0 T 3 -134.3600403 -0.925702E-04 0.888E-02 0.02 1.0 T 4 -134.3612255 -0.118514E-02 0.498E-02 0.01 1.0 T 5 -134.3609376 0.287925E-03 0.586E-02 0.01 1.0 T 6 -134.3613937 -0.456148E-03 0.150E-02 0.01 1.0 T 7 -134.3614260 -0.322737E-04 0.411E-03 0.01 2.6 T 8 -134.3614263 -0.281718E-06 0.868E-04 0.01 12.2 T 9 -134.3614263 -0.226224E-07 0.526E-04 0.01 20.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.045 sec * total energy : -132.4142827 Eh change -0.8450127E-04 Eh gradient norm : 0.0024782 Eh/α predicted -0.5058682E-04 ( -40.13%) displ. norm : 0.4747098 α lambda -0.1562741E-03 maximum displ.: 0.2902059 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -134.3618793 -0.134362E+03 0.511E-02 0.01 0.0 T 2 -134.3614796 0.399693E-03 0.628E-02 0.02 1.0 T 3 -134.3579266 0.355299E-02 0.146E-01 0.04 1.0 T 4 -134.3611313 -0.320473E-02 0.775E-02 0.02 1.0 T 5 -134.3611201 0.111661E-04 0.719E-02 0.02 1.0 T 6 -134.3618513 -0.731165E-03 0.176E-02 0.01 1.0 T 7 -134.3618907 -0.393780E-04 0.520E-03 0.01 2.0 T 8 -134.3618916 -0.923582E-06 0.139E-03 0.01 7.6 T 9 -134.3618917 -0.149809E-06 0.613E-04 0.01 17.3 T 10 -134.3618917 0.211241E-07 0.671E-04 0.01 15.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -132.4144327 Eh change -0.1500057E-03 Eh gradient norm : 0.0020238 Eh/α predicted -0.9574162E-04 ( -36.17%) displ. norm : 0.6788661 α lambda -0.2584155E-03 maximum displ.: 0.4166870 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -134.3611338 -0.134361E+03 0.716E-02 0.01 0.0 T 2 -134.3611123 0.215110E-04 0.559E-02 0.01 1.0 T 3 -134.3595847 0.152757E-02 0.104E-01 0.03 1.0 T 4 -134.3525773 0.700739E-02 0.218E-01 0.05 1.0 T 5 -134.3610870 -0.850967E-02 0.242E-02 0.01 1.0 T 6 -134.3611145 -0.274791E-04 0.167E-02 0.01 1.0 T 7 -134.3611367 -0.222082E-04 0.101E-02 0.01 1.0 T 8 -134.3611490 -0.122985E-04 0.168E-03 0.01 6.3 T 9 -134.3611492 -0.184702E-06 0.751E-04 0.01 14.1 T 10 -134.3611492 -0.974751E-08 0.704E-04 0.01 15.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.043 sec * total energy : -132.4146732 Eh change -0.2405019E-03 Eh gradient norm : 0.0026006 Eh/α predicted -0.1887338E-03 ( -21.53%) displ. norm : 0.6980260 α lambda -0.2893223E-03 maximum displ.: 0.4314737 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -134.3601379 -0.134360E+03 0.737E-02 0.01 0.0 T 2 -134.3593958 0.742076E-03 0.857E-02 0.02 1.0 T 3 -134.3519689 0.742690E-02 0.211E-01 0.06 1.0 T 4 -134.3583370 -0.636811E-02 0.112E-01 0.02 1.0 T 5 -134.3585384 -0.201307E-03 0.104E-01 0.01 1.0 T 6 -134.3601422 -0.160384E-02 0.122E-02 0.01 1.0 T 7 -134.3601483 -0.610528E-05 0.766E-03 0.01 1.4 T 8 -134.3601562 -0.789687E-05 0.228E-03 0.01 4.7 T 9 -134.3601564 -0.185192E-06 0.133E-03 0.01 8.0 T 10 -134.3601565 -0.122461E-06 0.986E-04 0.01 10.7 T 11 -134.3601566 -0.111616E-06 0.343E-04 0.01 30.9 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.044 sec * total energy : -132.4149186 Eh change -0.2453442E-03 Eh gradient norm : 0.0034967 Eh/α predicted -0.2151251E-03 ( -12.32%) displ. norm : 0.6162228 α lambda -0.2365625E-03 maximum displ.: 0.3809131 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -134.3595217 -0.134360E+03 0.664E-02 0.01 0.0 T 2 -134.3571826 0.233908E-02 0.124E-01 0.03 1.0 T 3 -134.3563509 0.831713E-03 0.134E-01 0.04 1.0 T 4 -134.3587338 -0.238288E-02 0.837E-02 0.02 1.0 T 5 -134.3585003 0.233547E-03 0.838E-02 0.01 1.0 T 6 -134.3595350 -0.103480E-02 0.103E-02 0.01 1.0 T 7 -134.3595456 -0.105096E-04 0.512E-03 0.01 2.1 T 8 -134.3595480 -0.242359E-05 0.133E-03 0.01 8.0 T 9 -134.3595480 0.225679E-07 0.777E-04 0.01 13.6 T 10 -134.3595480 -0.135315E-07 0.699E-04 0.01 15.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -132.4151142 Eh change -0.1956656E-03 Eh gradient norm : 0.0039489 Eh/α predicted -0.1631843E-03 ( -16.60%) displ. norm : 0.5361589 α lambda -0.1969487E-03 maximum displ.: 0.3293497 α in ANC's #1, #2, #11, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -134.3596979 -0.134360E+03 0.606E-02 0.01 0.0 T 2 -134.3551318 0.456617E-02 0.164E-01 0.04 1.0 T 3 -134.3587017 -0.356996E-02 0.807E-02 0.02 1.0 T 4 -134.3595778 -0.876091E-03 0.600E-02 0.01 1.0 T 5 -134.3596847 -0.106878E-03 0.190E-02 0.01 1.0 T 6 -134.3596824 0.234131E-05 0.194E-02 0.01 1.0 T 7 -134.3597388 -0.564171E-04 0.351E-03 0.01 3.0 T 8 -134.3597394 -0.612450E-06 0.112E-03 0.01 9.5 T 9 -134.3597394 -0.254708E-07 0.594E-04 0.01 17.9 T 10 -134.3597394 -0.372023E-08 0.445E-04 0.01 23.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.050 sec * total energy : -132.4152771 Eh change -0.1628219E-03 Eh gradient norm : 0.0035059 Eh/α predicted -0.1267709E-03 ( -22.14%) displ. norm : 0.5108453 α lambda -0.1863411E-03 maximum displ.: 0.3102704 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -134.3598872 -0.134360E+03 0.605E-02 0.01 0.0 T 2 -134.3519177 0.796954E-02 0.212E-01 0.04 1.0 T 3 -134.3594060 -0.748832E-02 0.644E-02 0.02 1.0 T 4 -134.3599285 -0.522429E-03 0.546E-02 0.01 1.0 T 5 -134.3598852 0.432122E-04 0.222E-02 0.01 1.0 T 6 -134.3598795 0.575359E-05 0.227E-02 0.01 1.0 T 7 -134.3599578 -0.783225E-04 0.313E-03 0.01 3.4 T 8 -134.3599580 -0.164271E-06 0.118E-03 0.01 9.0 T 9 -134.3599580 -0.427355E-07 0.479E-04 0.01 22.1 T 10 -134.3599580 0.267497E-08 0.465E-04 0.01 22.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.044 sec * total energy : -132.4154276 Eh change -0.1505484E-03 Eh gradient norm : 0.0026179 Eh/α predicted -0.1174764E-03 ( -21.97%) displ. norm : 0.4488574 α lambda -0.1722838E-03 maximum displ.: 0.2670681 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -134.3630150 -0.134363E+03 0.615E-02 0.01 0.0 T 2 -134.3537573 0.925765E-02 0.228E-01 0.04 1.0 T 3 -134.3623500 -0.859266E-02 0.737E-02 0.02 1.0 T 4 -134.3629963 -0.646299E-03 0.560E-02 0.01 1.0 T 5 -134.3621865 0.809798E-03 0.779E-02 0.01 1.0 T 6 -134.3630669 -0.880416E-03 0.157E-02 0.01 1.0 T 7 -134.3630968 -0.298557E-04 0.378E-03 0.01 2.8 T 8 -134.3630971 -0.329098E-06 0.124E-03 0.01 8.6 T 9 -134.3630970 0.997061E-07 0.105E-03 0.01 10.1 T 10 -134.3630971 -0.969471E-07 0.563E-04 0.01 18.8 T 11 -134.3630971 -0.292967E-07 0.220E-04 0.01 48.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.043 sec * total energy : -132.4155437 Eh change -0.1160826E-03 Eh gradient norm : 0.0030660 Eh/α predicted -0.1034907E-03 ( -10.85%) displ. norm : 0.5927824 α lambda -0.1867702E-03 maximum displ.: 0.3527181 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -134.3570648 -0.134357E+03 0.708E-02 0.02 0.0 T 2 -134.3433359 0.137290E-01 0.279E-01 0.05 1.0 T 3 -134.3563013 -0.129654E-01 0.824E-02 0.03 1.0 T 4 -134.3561785 0.122858E-03 0.100E-01 0.01 1.0 T 5 -134.3553545 0.823933E-03 0.114E-01 0.01 1.0 T 6 -134.3571778 -0.182331E-02 0.118E-02 0.01 1.0 T 7 -134.3571945 -0.166204E-04 0.536E-03 0.01 2.0 T 8 -134.3571963 -0.180261E-05 0.184E-03 0.01 5.7 T 9 -134.3571965 -0.233888E-06 0.887E-04 0.01 12.0 T 10 -134.3571966 -0.819696E-07 0.546E-04 0.01 19.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.049 sec * total energy : -132.4155853 Eh change -0.4164303E-04 Eh gradient norm : 0.0067307 Eh/α predicted -0.1261955E-03 ( 203.04%) displ. norm : 0.0809840 α lambda -0.1235071E-03 maximum displ.: 0.0390950 α in ANC's #16, #10, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -134.3617715 -0.134362E+03 0.182E-02 0.01 0.0 T 2 -134.3616070 0.164474E-03 0.349E-02 0.02 1.0 T 3 -134.3612846 0.322409E-03 0.528E-02 0.01 1.0 T 4 -134.3617141 -0.429474E-03 0.223E-02 0.01 1.0 T 5 -134.3614866 0.227448E-03 0.436E-02 0.01 1.0 T 6 -134.3617732 -0.286640E-03 0.358E-03 0.01 3.0 T 7 -134.3617738 -0.524400E-06 0.191E-03 0.01 5.6 T 8 -134.3617741 -0.337450E-06 0.553E-04 0.01 19.2 T 9 -134.3617741 -0.166059E-07 0.373E-04 0.01 28.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.042 sec * total energy : -132.4156642 Eh change -0.7890835E-04 Eh gradient norm : 0.0025162 Eh/α predicted -0.6216523E-04 ( -21.22%) displ. norm : 0.0809339 α lambda 0.2038859E-04 maximum displ.: 0.0390739 α in ANC's #16, #10, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -134.3662455 -0.134366E+03 0.181E-02 0.01 0.0 T 2 -134.3660994 0.146136E-03 0.335E-02 0.02 1.0 T 3 -134.3657342 0.365195E-03 0.540E-02 0.01 1.0 T 4 -134.3661923 -0.458136E-03 0.217E-02 0.01 1.0 T 5 -134.3659495 0.242793E-03 0.443E-02 0.01 1.0 T 6 -134.3662471 -0.297588E-03 0.357E-03 0.01 3.0 T 7 -134.3662477 -0.527786E-06 0.190E-03 0.01 5.6 T 8 -134.3662480 -0.325909E-06 0.552E-04 0.01 19.2 T 9 -134.3662480 -0.164628E-07 0.373E-04 0.01 28.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.041 sec * total energy : -132.4156546 Eh change 0.9669731E-05 Eh gradient norm : 0.0044212 Eh/α predicted 0.1026171E-04 ( 6.12%) displ. norm : 0.1668040 α lambda -0.7026003E-04 maximum displ.: 0.0966722 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -134.3634198 -0.134363E+03 0.210E-02 0.01 0.0 T 2 -134.3626701 0.749724E-03 0.691E-02 0.01 1.0 T 3 -134.3632491 -0.578999E-03 0.337E-02 0.02 1.0 T 4 -134.3628294 0.419714E-03 0.597E-02 0.01 1.0 T 5 -134.3633739 -0.544513E-03 0.250E-02 0.01 1.0 T 6 -134.3634265 -0.525563E-04 0.399E-03 0.01 2.7 T 7 -134.3634283 -0.181222E-05 0.195E-03 0.01 5.4 T 8 -134.3634286 -0.275697E-06 0.732E-04 0.01 14.5 T 9 -134.3634286 -0.607444E-07 0.250E-04 0.01 42.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.045 sec * total energy : -132.4157038 Eh change -0.4920327E-04 Eh gradient norm : 0.0017569 Eh/α predicted -0.3610728E-04 ( -26.62%) displ. norm : 0.2973833 α lambda -0.4529572E-04 maximum displ.: 0.1672543 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -134.3613794 -0.134361E+03 0.402E-02 0.01 0.0 T 2 -134.3601987 0.118070E-02 0.935E-02 0.01 1.0 T 3 -134.3609947 -0.795976E-03 0.555E-02 0.01 1.0 T 4 -134.3611099 -0.115185E-03 0.513E-02 0.02 1.0 T 5 -134.3586442 0.246566E-02 0.124E-01 0.02 1.0 T 6 -134.3614037 -0.275944E-02 0.537E-03 0.01 2.0 T 7 -134.3614045 -0.820652E-06 0.356E-03 0.01 3.0 T 8 -134.3614052 -0.738098E-06 0.157E-03 0.01 6.7 T 9 -134.3614056 -0.343616E-06 0.471E-04 0.01 22.5 T 10 -134.3614056 -0.146871E-07 0.403E-04 0.01 26.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.047 sec * total energy : -132.4157432 Eh change -0.3942906E-04 Eh gradient norm : 0.0026375 Eh/α predicted -0.2354198E-04 ( -40.29%) displ. norm : 0.0925306 α lambda -0.2737905E-04 maximum displ.: 0.0408839 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -134.3622024 -0.134362E+03 0.167E-02 0.01 0.0 T 2 -134.3615755 0.626860E-03 0.609E-02 0.02 1.0 T 3 -134.3620622 -0.486734E-03 0.302E-02 0.01 1.0 T 4 -134.3620065 0.557792E-04 0.362E-02 0.02 1.0 T 5 -134.3621835 -0.177084E-03 0.175E-02 0.01 1.0 T 6 -134.3622099 -0.263681E-04 0.182E-03 0.01 5.8 T 7 -134.3622101 -0.150438E-06 0.123E-03 0.01 8.6 T 8 -134.3622101 -0.258260E-08 0.399E-04 0.01 26.6 T 9 -134.3622101 -0.166029E-07 0.205E-04 0.01 51.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.042 sec * total energy : -132.4157659 Eh change -0.2266921E-04 Eh gradient norm : 0.0019172 Eh/α predicted -0.1380995E-04 ( -39.08%) displ. norm : 0.2925746 α lambda -0.4463748E-04 maximum displ.: 0.1383694 α in ANC's #7, #2, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -134.3634305 -0.134363E+03 0.501E-02 0.01 0.0 T 2 -134.3608165 0.261401E-02 0.131E-01 0.02 1.0 T 3 -134.3621029 -0.128639E-02 0.911E-02 0.01 1.0 T 4 -134.3608356 0.126727E-02 0.125E-01 0.04 1.0 T 5 -134.3631458 -0.231022E-02 0.585E-02 0.01 1.0 T 6 -134.3634727 -0.326863E-03 0.889E-03 0.02 1.2 T 7 -134.3634841 -0.114619E-04 0.375E-03 0.01 2.8 T 8 -134.3634840 0.120005E-06 0.240E-03 0.01 4.4 T 9 -134.3634849 -0.912060E-06 0.701E-04 0.01 15.1 T 10 -134.3634849 0.229693E-07 0.631E-04 0.01 16.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.042 sec * total energy : -132.4158040 Eh change -0.3807694E-04 Eh gradient norm : 0.0021610 Eh/α predicted -0.2317019E-04 ( -39.15%) displ. norm : 0.1153385 α lambda -0.2302319E-04 maximum displ.: 0.0565002 α in ANC's #7, #4, #6, ... * RMSD in coord.: 0.7406263 α energy gain -0.2146998E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0118398970638648E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010223 0.010391 0.010493 0.010713 0.010868 0.011191 0.011252 0.011492 0.011740 0.011924 0.012240 Highest eigenvalues 2.119450 2.145183 2.149194 2.227632 2.245480 2.246345 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -134.3638373 -0.134364E+03 0.194E-02 0.02 0.0 T 2 -134.3633633 0.474013E-03 0.567E-02 0.01 1.0 T 3 -134.3637102 -0.346957E-03 0.302E-02 0.02 1.0 T 4 -134.3631724 0.537798E-03 0.620E-02 0.01 1.0 T 5 -134.3637593 -0.586853E-03 0.248E-02 0.02 1.0 T 6 -134.3638436 -0.842932E-04 0.203E-03 0.01 5.2 T 7 -134.3638437 -0.179415E-06 0.149E-03 0.01 7.1 T 8 -134.3638439 -0.130239E-06 0.350E-04 0.01 30.3 T 9 -134.3638439 -0.751615E-08 0.220E-04 0.01 48.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.043 sec * total energy : -132.4158237 Eh change -0.1976350E-04 Eh gradient norm : 0.0019384 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0441055 α lambda -0.1673481E-04 maximum displ.: 0.0220733 α in ANC's #4, #6, #23, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -134.3632650 -0.134363E+03 0.123E-02 0.02 0.0 T 2 -134.3607689 0.249609E-02 0.116E-01 0.02 1.0 T 3 -134.3632808 -0.251189E-02 0.876E-03 0.01 1.2 T 4 -134.3632804 0.430286E-06 0.615E-03 0.01 1.7 T 5 -134.3632415 0.388900E-04 0.165E-02 0.01 1.0 T 6 -134.3632812 -0.396610E-04 0.362E-03 0.01 2.9 T 7 -134.3632826 -0.139655E-05 0.917E-04 0.01 11.6 T 8 -134.3632826 -0.130125E-07 0.421E-04 0.01 25.2 T 9 -134.3632826 -0.392441E-08 0.188E-04 0.01 56.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.044 sec * total energy : -132.4158435 Eh change -0.1975084E-04 Eh gradient norm : 0.0007805 Eh/α predicted -0.8641647E-05 ( -56.25%) displ. norm : 0.1123443 α lambda -0.2550428E-04 maximum displ.: 0.0536184 α in ANC's #6, #4, #23, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -134.3628807 -0.134363E+03 0.250E-02 0.02 0.0 T 2 -134.3546139 0.826673E-02 0.211E-01 0.03 1.0 T 3 -134.3629395 -0.832553E-02 0.193E-02 0.01 1.0 T 4 -134.3628910 0.484658E-04 0.209E-02 0.01 1.0 T 5 -134.3628293 0.616571E-04 0.281E-02 0.01 1.0 T 6 -134.3629450 -0.115674E-03 0.532E-03 0.01 2.0 T 7 -134.3629454 -0.375934E-06 0.237E-03 0.01 4.5 T 8 -134.3629456 -0.180361E-06 0.626E-04 0.01 16.9 T 9 -134.3629456 -0.551950E-08 0.322E-04 0.01 32.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.044 sec * total energy : -132.4158691 Eh change -0.2565443E-04 Eh gradient norm : 0.0014573 Eh/α predicted -0.1282505E-04 ( -50.01%) displ. norm : 0.1257023 α lambda -0.1911683E-04 maximum displ.: 0.0632072 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -134.3630036 -0.134363E+03 0.172E-02 0.01 0.0 T 2 -134.3623238 0.679732E-03 0.614E-02 0.01 1.0 T 3 -134.3629013 -0.577467E-03 0.287E-02 0.02 1.0 T 4 -134.3630002 -0.989521E-04 0.134E-02 0.01 1.0 T 5 -134.3628528 0.147490E-03 0.321E-02 0.01 1.0 T 6 -134.3630078 -0.155031E-03 0.462E-03 0.01 2.3 T 7 -134.3630095 -0.173439E-05 0.167E-03 0.01 6.4 T 8 -134.3630096 -0.951549E-07 0.421E-04 0.01 25.2 T 9 -134.3630096 -0.363187E-08 0.344E-04 0.01 30.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -132.4158899 Eh change -0.2080413E-04 Eh gradient norm : 0.0020108 Eh/α predicted -0.9627055E-05 ( -53.73%) displ. norm : 0.1403743 α lambda -0.2911965E-04 maximum displ.: 0.0689431 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -134.3630894 -0.134363E+03 0.195E-02 0.01 0.0 T 2 -134.3610372 0.205227E-02 0.110E-01 0.01 1.0 T 3 -134.3630331 -0.199596E-02 0.241E-02 0.02 1.0 T 4 -134.3627283 0.304777E-03 0.478E-02 0.01 1.0 T 5 -134.3630768 -0.348472E-03 0.169E-02 0.01 1.0 T 6 -134.3631068 -0.300166E-04 0.349E-03 0.01 3.0 T 7 -134.3631076 -0.778976E-06 0.209E-03 0.01 5.1 T 8 -134.3631081 -0.454097E-06 0.425E-04 0.01 24.9 T 9 -134.3631081 -0.766298E-08 0.293E-04 0.01 36.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.035 sec * total energy : -132.4159151 Eh change -0.2515108E-04 Eh gradient norm : 0.0019216 Eh/α predicted -0.1486755E-04 ( -40.89%) displ. norm : 0.5079650 α lambda -0.6645173E-04 maximum displ.: 0.2490850 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -134.3627454 -0.134363E+03 0.655E-02 0.01 0.0 T 2 -134.3566392 0.610619E-02 0.201E-01 0.02 1.0 T 3 -134.3609980 -0.435881E-02 0.109E-01 0.03 1.0 T 4 -134.3561704 0.482757E-02 0.197E-01 0.04 1.0 T 5 -134.3622011 -0.603074E-02 0.707E-02 0.02 1.0 T 6 -134.3627910 -0.589861E-03 0.170E-02 0.01 1.0 T 7 -134.3628242 -0.332209E-04 0.815E-03 0.01 1.3 T 8 -134.3628327 -0.851796E-05 0.197E-03 0.01 5.4 T 9 -134.3628331 -0.377308E-06 0.927E-04 0.01 11.4 T 10 -134.3628331 0.754011E-08 0.725E-04 0.01 14.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.045 sec * total energy : -132.4159776 Eh change -0.6255566E-04 Eh gradient norm : 0.0016941 Eh/α predicted -0.3703690E-04 ( -40.79%) displ. norm : 0.2236167 α lambda -0.3496634E-04 maximum displ.: 0.1097425 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -134.3634672 -0.134363E+03 0.342E-02 0.01 0.0 T 2 -134.3619574 0.150979E-02 0.104E-01 0.00 1.0 T 3 -134.3632876 -0.133017E-02 0.409E-02 0.01 1.0 T 4 -134.3617688 0.151881E-02 0.981E-02 0.02 1.0 T 5 -134.3631765 -0.140777E-02 0.479E-02 0.02 1.0 T 6 -134.3634936 -0.317105E-03 0.586E-03 0.01 1.8 T 7 -134.3634984 -0.476450E-05 0.276E-03 0.01 3.8 T 8 -134.3634983 0.138312E-06 0.118E-03 0.01 9.0 T 9 -134.3634984 -0.183030E-06 0.525E-04 0.01 20.2 T 10 -134.3634985 -0.424566E-08 0.353E-04 0.01 30.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.049 sec * total energy : -132.4160196 Eh change -0.4199702E-04 Eh gradient norm : 0.0013276 Eh/α predicted -0.1788025E-04 ( -57.42%) displ. norm : 0.3969501 α lambda -0.7159586E-04 maximum displ.: 0.1841656 α in ANC's #6, #8, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -134.3640323 -0.134364E+03 0.669E-02 0.01 0.0 T 2 -134.3616061 0.242616E-02 0.130E-01 0.02 1.0 T 3 -134.3600345 0.157161E-02 0.153E-01 0.03 1.0 T 4 -134.3606440 -0.609472E-03 0.146E-01 0.03 1.0 T 5 -134.3629475 -0.230355E-02 0.938E-02 0.01 1.0 T 6 -134.3640595 -0.111194E-02 0.147E-02 0.01 1.0 T 7 -134.3640883 -0.288362E-04 0.533E-03 0.01 2.0 T 8 -134.3640869 0.140739E-05 0.381E-03 0.01 2.8 T 9 -134.3640890 -0.211023E-05 0.156E-03 0.01 6.8 T 10 -134.3640893 -0.294223E-06 0.938E-04 0.01 11.3 T 11 -134.3640894 -0.936159E-07 0.233E-04 0.01 45.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.045 sec * total energy : -132.4160945 Eh change -0.7490447E-04 Eh gradient norm : 0.0023350 Eh/α predicted -0.3831308E-04 ( -48.85%) displ. norm : 0.2901661 α lambda -0.5379946E-04 maximum displ.: 0.1322388 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -134.3630886 -0.134363E+03 0.499E-02 0.01 0.0 T 2 -134.3606646 0.242402E-02 0.130E-01 0.01 1.0 T 3 -134.3619717 -0.130717E-02 0.858E-02 0.02 1.0 T 4 -134.3590274 0.294429E-02 0.154E-01 0.03 1.0 T 5 -134.3628621 -0.383471E-02 0.536E-02 0.01 1.0 T 6 -134.3631269 -0.264759E-03 0.567E-03 0.01 1.9 T 7 -134.3631282 -0.128389E-05 0.440E-03 0.01 2.4 T 8 -134.3631284 -0.168044E-06 0.218E-03 0.01 4.9 T 9 -134.3631291 -0.722182E-06 0.593E-04 0.01 17.9 T 10 -134.3631291 -0.217818E-07 0.483E-04 0.01 22.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.041 sec * total energy : -132.4161379 Eh change -0.4337053E-04 Eh gradient norm : 0.0023223 Eh/α predicted -0.2916544E-04 ( -32.75%) displ. norm : 0.3678627 α lambda -0.6883139E-04 maximum displ.: 0.1699179 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -134.3623322 -0.134362E+03 0.684E-02 0.01 0.0 T 2 -134.3569453 0.538695E-02 0.187E-01 0.03 1.0 T 3 -134.3595058 -0.256059E-02 0.132E-01 0.03 1.0 T 4 -134.3563983 0.310759E-02 0.191E-01 0.03 1.0 T 5 -134.3620063 -0.560800E-02 0.690E-02 0.01 1.0 T 6 -134.3623956 -0.389390E-03 0.877E-03 0.01 1.2 T 7 -134.3623970 -0.136061E-05 0.663E-03 0.01 1.6 T 8 -134.3623988 -0.175916E-05 0.328E-03 0.01 3.2 T 9 -134.3624004 -0.160002E-05 0.963E-04 0.01 11.0 T 10 -134.3624005 -0.851961E-07 0.763E-04 0.01 13.9 T 11 -134.3624005 -0.134008E-07 0.425E-04 0.01 24.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -132.4161913 Eh change -0.5340816E-04 Eh gradient norm : 0.0021696 Eh/α predicted -0.3907413E-04 ( -26.84%) displ. norm : 0.3506660 α lambda -0.6529694E-04 maximum displ.: 0.1629498 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -134.3618974 -0.134362E+03 0.685E-02 0.01 0.0 T 2 -134.3556859 0.621153E-02 0.196E-01 0.04 1.0 T 3 -134.3588900 -0.320407E-02 0.136E-01 0.03 1.0 T 4 -134.3573471 0.154287E-02 0.171E-01 0.03 1.0 T 5 -134.3615192 -0.417217E-02 0.696E-02 0.01 1.0 T 6 -134.3619656 -0.446381E-03 0.885E-03 0.01 1.2 T 7 -134.3619657 -0.681227E-07 0.615E-03 0.01 1.7 T 8 -134.3619678 -0.206455E-05 0.286E-03 0.01 3.7 T 9 -134.3619689 -0.112044E-05 0.991E-04 0.01 10.7 T 10 -134.3619690 -0.720592E-07 0.824E-04 0.01 12.9 T 11 -134.3619690 -0.269777E-07 0.441E-04 0.01 24.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.041 sec * total energy : -132.4162437 Eh change -0.5241710E-04 Eh gradient norm : 0.0021648 Eh/α predicted -0.3666472E-04 ( -30.05%) displ. norm : 0.3676846 α lambda -0.8101163E-04 maximum displ.: 0.1702587 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -134.3621736 -0.134362E+03 0.758E-02 0.01 0.0 T 2 -134.3541448 0.802879E-02 0.222E-01 0.05 1.0 T 3 -134.3586522 -0.450738E-02 0.148E-01 0.04 1.0 T 4 -134.3572895 0.136270E-02 0.178E-01 0.03 1.0 T 5 -134.3617507 -0.446118E-02 0.738E-02 0.01 1.0 T 6 -134.3622615 -0.510783E-03 0.103E-02 0.01 1.0 T 7 -134.3622624 -0.972643E-06 0.643E-03 0.01 1.6 T 8 -134.3622653 -0.291041E-05 0.266E-03 0.01 4.0 T 9 -134.3622661 -0.748693E-06 0.135E-03 0.01 7.9 T 10 -134.3622663 -0.167438E-06 0.962E-04 0.01 11.0 T 11 -134.3622663 -0.654920E-07 0.476E-04 0.01 22.3 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.044 sec * total energy : -132.4163089 Eh change -0.6519440E-04 Eh gradient norm : 0.0024402 Eh/α predicted -0.4598375E-04 ( -29.47%) displ. norm : 0.4227113 α lambda -0.8917585E-04 maximum displ.: 0.1929693 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -134.3618744 -0.134362E+03 0.851E-02 0.01 0.0 T 2 -134.3576619 0.421250E-02 0.173E-01 0.03 1.0 T 3 -134.3570763 0.585553E-03 0.171E-01 0.04 1.0 T 4 -134.3535075 0.356878E-02 0.226E-01 0.05 1.0 T 5 -134.3614698 -0.796228E-02 0.764E-02 0.01 1.0 T 6 -134.3619169 -0.447140E-03 0.162E-02 0.01 1.0 T 7 -134.3619405 -0.235729E-04 0.825E-03 0.01 1.3 T 8 -134.3619479 -0.737361E-05 0.297E-03 0.01 3.6 T 9 -134.3619487 -0.767511E-06 0.175E-03 0.01 6.1 T 10 -134.3619490 -0.380231E-06 0.104E-03 0.01 10.2 T 11 -134.3619491 -0.628973E-07 0.543E-04 0.01 19.5 T 12 -134.3619491 -0.402700E-07 0.188E-04 0.01 56.5 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.046 sec * total energy : -132.4163820 Eh change -0.7305397E-04 Eh gradient norm : 0.0032940 Eh/α predicted -0.5255678E-04 ( -28.06%) displ. norm : 0.4001766 α lambda -0.1109332E-03 maximum displ.: 0.1859525 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -134.3643768 -0.134364E+03 0.865E-02 0.01 0.0 T 2 -134.3606458 0.373100E-02 0.166E-01 0.03 1.0 T 3 -134.3590941 0.155170E-02 0.177E-01 0.04 1.0 T 4 -134.3563055 0.278864E-02 0.222E-01 0.05 1.0 T 5 -134.3641344 -0.782894E-02 0.717E-02 0.01 1.0 T 6 -134.3643903 -0.255865E-03 0.190E-02 0.01 1.0 T 7 -134.3644408 -0.505570E-04 0.734E-03 0.01 1.4 T 8 -134.3644456 -0.477120E-05 0.203E-03 0.01 5.2 T 9 -134.3644454 0.205783E-06 0.196E-03 0.01 5.4 T 10 -134.3644459 -0.540375E-06 0.902E-04 0.01 11.8 T 11 -134.3644460 -0.481000E-07 0.492E-04 0.01 21.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.041 sec * total energy : -132.4164605 Eh change -0.7848896E-04 Eh gradient norm : 0.0033012 Eh/α predicted -0.6435963E-04 ( -18.00%) displ. norm : 0.6461586 α lambda -0.1311885E-03 maximum displ.: 0.2886890 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -134.3592324 -0.134359E+03 0.124E-01 0.01 0.0 T 2 -134.3501178 0.911458E-02 0.247E-01 0.05 1.0 T 3 -134.3483706 0.174719E-02 0.252E-01 0.07 1.0 T 4 -134.3573875 -0.901686E-02 0.136E-01 0.01 1.0 T 5 -134.3587547 -0.136724E-02 0.796E-02 0.01 1.0 T 6 -134.3593848 -0.630112E-03 0.219E-02 0.01 1.0 T 7 -134.3594613 -0.764742E-04 0.553E-03 0.01 1.9 T 8 -134.3594620 -0.675911E-06 0.301E-03 0.01 3.5 T 9 -134.3594621 -0.160024E-06 0.214E-03 0.01 5.0 T 10 -134.3594628 -0.648577E-06 0.916E-04 0.01 11.6 T 11 -134.3594628 -0.421675E-07 0.312E-04 0.01 34.0 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.043 sec * total energy : -132.4165323 Eh change -0.7183081E-04 Eh gradient norm : 0.0057652 Eh/α predicted -0.9298367E-04 ( 29.45%) displ. norm : 0.1945998 α lambda -0.1121317E-03 maximum displ.: 0.1037652 α in ANC's #5, #3, #11, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -134.3626567 -0.134363E+03 0.401E-02 0.01 0.0 T 2 -134.3581761 0.448068E-02 0.157E-01 0.04 1.0 T 3 -134.3620499 -0.387385E-02 0.682E-02 0.02 1.0 T 4 -134.3625630 -0.513131E-03 0.377E-02 0.01 1.0 T 5 -134.3624696 0.934937E-04 0.450E-02 0.01 1.0 T 6 -134.3626993 -0.229792E-03 0.672E-03 0.01 1.6 T 7 -134.3627073 -0.798376E-05 0.234E-03 0.01 4.5 T 8 -134.3627073 -0.220742E-07 0.621E-04 0.01 17.1 T 9 -134.3627073 -0.256819E-09 0.428E-04 0.01 24.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.048 sec * total energy : -132.4166203 Eh change -0.8797904E-04 Eh gradient norm : 0.0033776 Eh/α predicted -0.5819411E-04 ( -33.85%) displ. norm : 0.4759832 α lambda -0.1491532E-03 maximum displ.: 0.2395415 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -134.3636198 -0.134364E+03 0.943E-02 0.01 0.0 T 2 -134.3522523 0.113674E-01 0.257E-01 0.06 1.0 T 3 -134.3594834 -0.723107E-02 0.167E-01 0.05 1.0 T 4 -134.3631502 -0.366675E-02 0.879E-02 0.01 1.0 T 5 -134.3629675 0.182682E-03 0.851E-02 0.01 1.0 T 6 -134.3637635 -0.796023E-03 0.125E-02 0.00 1.0 T 7 -134.3637859 -0.223769E-04 0.591E-03 0.01 1.8 T 8 -134.3637870 -0.107613E-05 0.241E-03 0.01 4.4 T 9 -134.3637873 -0.360821E-06 0.156E-03 0.01 6.8 T 10 -134.3637877 -0.337313E-06 0.787E-04 0.01 13.5 T 11 -134.3637877 -0.288707E-07 0.268E-04 0.01 39.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -132.4167345 Eh change -0.1142378E-03 Eh gradient norm : 0.0028153 Eh/α predicted -0.9147795E-04 ( -19.92%) displ. norm : 0.5190203 α lambda -0.1408362E-03 maximum displ.: 0.2537897 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -134.3638859 -0.134364E+03 0.950E-02 0.01 0.0 T 2 -134.3512439 0.126419E-01 0.272E-01 0.07 1.0 T 3 -134.3598046 -0.856071E-02 0.168E-01 0.05 1.0 T 4 -134.3636089 -0.380423E-02 0.787E-02 0.01 1.0 T 5 -134.3635736 0.352961E-04 0.706E-02 0.01 1.0 T 6 -134.3640673 -0.493728E-03 0.121E-02 0.01 1.0 T 7 -134.3640840 -0.167262E-04 0.575E-03 0.01 1.8 T 8 -134.3640864 -0.235321E-05 0.232E-03 0.01 4.6 T 9 -134.3640867 -0.340609E-06 0.127E-03 0.01 8.4 T 10 -134.3640869 -0.163260E-06 0.765E-04 0.01 13.9 T 11 -134.3640869 -0.219314E-07 0.235E-04 0.01 45.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -132.4168478 Eh change -0.1133100E-03 Eh gradient norm : 0.0036939 Eh/α predicted -0.8939340E-04 ( -21.11%) displ. norm : 0.5475284 α lambda -0.1551538E-03 maximum displ.: 0.2658677 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -134.3643052 -0.134364E+03 0.971E-02 0.01 0.0 T 2 -134.3595006 0.480455E-02 0.184E-01 0.04 1.0 T 3 -134.3556424 0.385825E-02 0.225E-01 0.07 1.0 T 4 -134.3639597 -0.831734E-02 0.832E-02 0.01 1.0 T 5 -134.3642047 -0.244966E-03 0.365E-02 0.01 1.0 T 6 -134.3643402 -0.135492E-03 0.192E-02 0.01 1.0 T 7 -134.3643890 -0.488299E-04 0.576E-03 0.01 1.8 T 8 -134.3643912 -0.213226E-05 0.169E-03 0.01 6.3 T 9 -134.3643912 -0.187481E-07 0.116E-03 0.01 9.1 T 10 -134.3643912 0.184003E-07 0.752E-04 0.01 14.1 T 11 -134.3643912 -0.444216E-07 0.217E-04 0.01 48.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.045 sec * total energy : -132.4169735 Eh change -0.1256339E-03 Eh gradient norm : 0.0034915 Eh/α predicted -0.1008371E-03 ( -19.74%) displ. norm : 0.6233506 α lambda -0.1566452E-03 maximum displ.: 0.2961181 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -134.3606754 -0.134361E+03 0.109E-01 0.01 0.0 T 2 -134.3571455 0.352988E-02 0.173E-01 0.03 1.0 T 3 -134.3497942 0.735137E-02 0.249E-01 0.08 1.0 T 4 -134.3591894 -0.939518E-02 0.123E-01 0.02 1.0 T 5 -134.3606103 -0.142094E-02 0.319E-02 0.01 1.0 T 6 -134.3607469 -0.136642E-03 0.128E-02 0.01 1.0 T 7 -134.3607593 -0.123104E-04 0.555E-03 0.01 1.9 T 8 -134.3607630 -0.371175E-05 0.240E-03 0.01 4.4 T 9 -134.3607631 -0.116716E-06 0.176E-03 0.01 6.0 T 10 -134.3607630 0.485194E-07 0.140E-03 0.01 7.6 T 11 -134.3607634 -0.316644E-06 0.265E-04 0.01 40.1 T 12 -134.3607634 0.120420E-08 0.237E-04 0.01 44.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.044 sec * total energy : -132.4170911 Eh change -0.1176485E-03 Eh gradient norm : 0.0042519 Eh/α predicted -0.1087631E-03 ( -7.55%) displ. norm : 0.5066681 α lambda -0.3153373E-03 maximum displ.: 0.2616361 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -134.3728076 -0.134373E+03 0.967E-02 0.01 0.0 T 2 -134.3509816 0.218260E-01 0.377E-01 0.14 1.0 T 3 -134.3707698 -0.197883E-01 0.125E-01 0.02 1.0 T 4 -134.3720976 -0.132771E-02 0.910E-02 0.03 1.0 T 5 -134.3732752 -0.117761E-02 0.220E-02 0.00 1.0 T 6 -134.3732604 0.147756E-04 0.180E-02 0.00 1.0 T 7 -134.3732896 -0.292258E-04 0.626E-03 0.01 1.7 T 8 -134.3732942 -0.460029E-05 0.262E-03 0.01 4.0 T 9 -134.3732944 -0.183620E-06 0.224E-03 0.01 4.7 T 10 -134.3732950 -0.561062E-06 0.116E-03 0.01 9.1 T 11 -134.3732951 -0.162624E-06 0.266E-04 0.01 39.9 T 12 -134.3732951 0.102196E-08 0.187E-04 0.01 56.6 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.042 sec * total energy : -132.4170151 Eh change 0.7601858E-04 Eh gradient norm : 0.0110982 Eh/α predicted -0.1981462E-03 (-360.65%) displ. norm : 0.7158518 α lambda 0.4428902E-03 maximum displ.: 0.3610637 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -134.3691903 -0.134369E+03 0.113E-01 0.00 0.0 T 2 -134.3538972 0.152931E-01 0.317E-01 0.10 1.0 T 3 -134.3609774 -0.708019E-02 0.222E-01 0.05 1.0 T 4 -134.3687613 -0.778387E-02 0.929E-02 0.02 1.0 T 5 -134.3693249 -0.563571E-03 0.362E-02 0.01 1.0 T 6 -134.3694151 -0.901864E-04 0.205E-02 0.01 1.0 T 7 -134.3694613 -0.461906E-04 0.706E-03 0.00 1.5 T 8 -134.3694654 -0.409997E-05 0.251E-03 0.00 4.2 T 9 -134.3694658 -0.421884E-06 0.137E-03 0.00 7.7 T 10 -134.3694658 0.146414E-07 0.830E-04 0.00 12.8 T 11 -134.3694658 -0.187032E-07 0.358E-04 0.01 29.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -132.4168642 Eh change 0.1508710E-03 Eh gradient norm : 0.0134382 Eh/α predicted 0.3349207E-03 ( 121.99%) displ. norm : 0.3378087 α lambda -0.6837647E-03 maximum displ.: 0.1157641 α in ANC's #16, #8, #11, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -134.3599474 -0.134360E+03 0.921E-02 0.02 0.0 T 2 -134.3316826 0.282648E-01 0.411E-01 0.15 1.0 T 3 -134.3602890 -0.286064E-01 0.594E-02 0.01 1.0 T 4 -134.3598075 0.481482E-03 0.779E-02 0.01 1.0 T 5 -134.3605412 -0.733694E-03 0.186E-02 0.01 1.0 T 6 -134.3605419 -0.641907E-06 0.130E-02 0.01 1.0 T 7 -134.3605564 -0.144765E-04 0.271E-03 0.01 3.9 T 8 -134.3605567 -0.370676E-06 0.208E-03 0.01 5.1 T 9 -134.3605566 0.112359E-06 0.159E-03 0.01 6.7 T 10 -134.3605570 -0.337341E-06 0.814E-04 0.01 13.0 T 11 -134.3605570 -0.593904E-07 0.341E-04 0.01 31.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.041 sec * total energy : -132.4172671 Eh change -0.4029233E-03 Eh gradient norm : 0.0063679 Eh/α predicted -0.3808969E-03 ( -5.47%) displ. norm : 0.2683675 α lambda -0.1769240E-03 maximum displ.: 0.1057010 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -134.3651044 -0.134365E+03 0.556E-02 0.01 0.0 T 2 -134.3599153 0.518913E-02 0.183E-01 0.04 1.0 T 3 -134.3616769 -0.176163E-02 0.140E-01 0.04 1.0 T 4 -134.3651583 -0.348139E-02 0.303E-02 0.01 1.0 T 5 -134.3651458 0.124649E-04 0.215E-02 0.01 1.0 T 6 -134.3651592 -0.134104E-04 0.993E-03 0.01 1.1 T 7 -134.3651674 -0.814663E-05 0.406E-03 0.01 2.6 T 8 -134.3651689 -0.153454E-05 0.117E-03 0.01 9.0 T 9 -134.3651690 -0.527149E-07 0.722E-04 0.01 14.7 T 10 -134.3651690 -0.327822E-07 0.454E-04 0.01 23.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.047 sec * total energy : -132.4173594 Eh change -0.9225059E-04 Eh gradient norm : 0.0020576 Eh/α predicted -0.9483503E-04 ( 2.80%) displ. norm : 0.1427176 α lambda -0.5514831E-04 maximum displ.: 0.0542372 α in ANC's #3, #5, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -134.3646730 -0.134365E+03 0.289E-02 0.01 0.0 T 2 -134.3646591 0.138082E-04 0.325E-02 0.01 1.0 T 3 -134.3646304 0.287890E-04 0.220E-02 0.01 1.0 T 4 -134.3628862 0.174418E-02 0.989E-02 0.02 1.0 T 5 -134.3646516 -0.176545E-02 0.143E-02 0.01 1.0 T 6 -134.3646755 -0.239159E-04 0.276E-03 0.01 3.8 T 7 -134.3646761 -0.524158E-06 0.140E-03 0.01 7.6 T 8 -134.3646761 -0.621191E-07 0.549E-04 0.01 19.3 T 9 -134.3646761 -0.162674E-07 0.318E-04 0.01 33.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.045 sec * total energy : -132.4174025 Eh change -0.4313232E-04 Eh gradient norm : 0.0017738 Eh/α predicted -0.2813687E-04 ( -34.77%) displ. norm : 0.5354303 α lambda -0.1004555E-03 maximum displ.: 0.2029928 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -134.3645574 -0.134365E+03 0.916E-02 0.01 0.0 T 2 -134.3643606 0.196762E-03 0.107E-01 0.01 1.0 T 3 -134.3638886 0.471951E-03 0.802E-02 0.01 1.0 T 4 -134.3541354 0.975321E-02 0.242E-01 0.08 1.0 T 5 -134.3644068 -0.102714E-01 0.387E-02 0.01 1.0 T 6 -134.3645823 -0.175445E-03 0.100E-02 0.01 1.1 T 7 -134.3645899 -0.765848E-05 0.475E-03 0.01 2.2 T 8 -134.3645925 -0.254859E-05 0.171E-03 0.01 6.2 T 9 -134.3645925 0.224244E-08 0.933E-04 0.01 11.4 T 10 -134.3645925 -0.219181E-07 0.626E-04 0.01 16.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.046 sec * total energy : -132.4174825 Eh change -0.7996915E-04 Eh gradient norm : 0.0035174 Eh/α predicted -0.5663129E-04 ( -29.18%) displ. norm : 0.2034995 α lambda -0.6259621E-04 maximum displ.: 0.1008668 α in ANC's #2, #3, #7, ... * RMSD in coord.: 0.8234006 α energy gain -0.1678540E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0172496187903637E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010246 0.010410 0.010487 0.010754 0.010976 0.011174 0.011587 0.011607 0.011757 0.011918 0.012327 Highest eigenvalues 2.115862 2.142007 2.150441 2.225111 2.244132 2.245574 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -134.3655721 -0.134366E+03 0.325E-02 0.01 0.0 T 2 -134.3648916 0.680538E-03 0.732E-02 0.02 1.0 T 3 -134.3639054 0.986153E-03 0.966E-02 0.02 1.0 T 4 -134.3655634 -0.165796E-02 0.210E-02 0.01 1.0 T 5 -134.3655741 -0.106668E-04 0.847E-03 0.01 1.3 T 6 -134.3655795 -0.540317E-05 0.564E-03 0.01 1.9 T 7 -134.3655830 -0.354689E-05 0.121E-03 0.01 8.7 T 8 -134.3655831 -0.570840E-07 0.696E-04 0.01 15.2 T 9 -134.3655831 -0.709102E-08 0.343E-04 0.01 30.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -132.4175193 Eh change -0.3677012E-04 Eh gradient norm : 0.0029223 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0330236 α lambda -0.2784638E-04 maximum displ.: 0.0133033 α in ANC's #2, #22, #14, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -134.3662329 -0.134366E+03 0.115E-02 0.01 0.0 T 2 -134.3653852 0.847614E-03 0.680E-02 0.01 1.0 T 3 -134.3662223 -0.837056E-03 0.147E-02 0.01 1.0 T 4 -134.3662405 -0.181566E-04 0.453E-03 0.01 2.3 T 5 -134.3662402 0.305478E-06 0.403E-03 0.01 2.6 T 6 -134.3662406 -0.445514E-06 0.898E-04 0.01 11.8 T 7 -134.3662406 -0.137156E-07 0.380E-04 0.01 27.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.041 sec * total energy : -132.4175411 Eh change -0.2179079E-04 Eh gradient norm : 0.0011686 Eh/α predicted -0.1439756E-04 ( -33.93%) displ. norm : 0.1042245 α lambda -0.3005965E-04 maximum displ.: 0.0463366 α in ANC's #2, #22, #3, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -134.3668318 -0.134367E+03 0.279E-02 0.01 0.0 T 2 -134.3639600 0.287177E-02 0.126E-01 0.03 1.0 T 3 -134.3666381 -0.267812E-02 0.437E-02 0.02 1.0 T 4 -134.3668569 -0.218777E-03 0.138E-02 0.01 1.0 T 5 -134.3668568 0.116088E-06 0.105E-02 0.01 1.0 T 6 -134.3668601 -0.331715E-05 0.258E-03 0.01 4.1 T 7 -134.3668602 -0.772950E-07 0.705E-04 0.01 15.0 T 8 -134.3668602 0.373561E-08 0.679E-04 0.01 15.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -132.4175613 Eh change -0.2025113E-04 Eh gradient norm : 0.0023185 Eh/α predicted -0.1510263E-04 ( -25.42%) displ. norm : 0.0295632 α lambda -0.1124654E-04 maximum displ.: 0.0151113 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -134.3665745 -0.134367E+03 0.624E-03 0.01 0.0 T 2 -134.3664235 0.150991E-03 0.295E-02 0.00 1.0 T 3 -134.3665663 -0.142831E-03 0.929E-03 0.01 1.1 T 4 -134.3665736 -0.721752E-05 0.488E-03 0.01 2.2 T 5 -134.3665758 -0.222317E-05 0.275E-03 0.01 3.9 T 6 -134.3665762 -0.405792E-06 0.103E-03 0.01 10.3 T 7 -134.3665763 -0.141775E-06 0.470E-04 0.01 22.6 T 8 -134.3665763 -0.458311E-08 0.148E-04 0.01 71.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.039 sec * total energy : -132.4175703 Eh change -0.8951935E-05 Eh gradient norm : 0.0015980 Eh/α predicted -0.5629797E-05 ( -37.11%) displ. norm : 0.1212409 α lambda -0.2275362E-04 maximum displ.: 0.0636921 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -134.3656167 -0.134366E+03 0.182E-02 0.01 0.0 T 2 -134.3655353 0.814384E-04 0.250E-02 0.00 1.0 T 3 -134.3652021 0.333250E-03 0.477E-02 0.02 1.0 T 4 -134.3655882 -0.386185E-03 0.210E-02 0.00 1.0 T 5 -134.3656152 -0.269979E-04 0.507E-03 0.01 2.1 T 6 -134.3656177 -0.248044E-05 0.249E-03 0.01 4.3 T 7 -134.3656184 -0.661856E-06 0.733E-04 0.01 14.5 T 8 -134.3656184 -0.320155E-07 0.338E-04 0.01 31.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -132.4175871 Eh change -0.1680951E-04 Eh gradient norm : 0.0018536 Eh/α predicted -0.1148562E-04 ( -31.67%) displ. norm : 0.0622816 α lambda -0.8076994E-05 maximum displ.: 0.0334802 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -134.3659482 -0.134366E+03 0.806E-03 0.01 0.0 T 2 -134.3659385 0.971741E-05 0.953E-03 0.01 1.1 T 3 -134.3658440 0.944983E-04 0.243E-02 0.00 1.0 T 4 -134.3659399 -0.959470E-04 0.863E-03 0.01 1.2 T 5 -134.3659479 -0.800041E-05 0.321E-03 0.01 3.3 T 6 -134.3659487 -0.783200E-06 0.872E-04 0.01 12.2 T 7 -134.3659488 -0.561148E-07 0.294E-04 0.01 36.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -132.4175976 Eh change -0.1051124E-04 Eh gradient norm : 0.0012199 Eh/α predicted -0.4046063E-05 ( -61.51%) displ. norm : 0.1615572 α lambda -0.1856327E-04 maximum displ.: 0.0844671 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -134.3665581 -0.134367E+03 0.208E-02 0.01 0.0 T 2 -134.3661310 0.427119E-03 0.499E-02 0.02 1.0 T 3 -134.3658964 0.234580E-03 0.623E-02 0.01 1.0 T 4 -134.3665393 -0.642809E-03 0.174E-02 0.00 1.0 T 5 -134.3665602 -0.209390E-04 0.749E-03 0.01 1.4 T 6 -134.3665648 -0.461541E-05 0.333E-03 0.01 3.2 T 7 -134.3665658 -0.965902E-06 0.580E-04 0.01 18.3 T 8 -134.3665658 -0.463726E-08 0.445E-04 0.01 23.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.040 sec * total energy : -132.4176151 Eh change -0.1754760E-04 Eh gradient norm : 0.0006286 Eh/α predicted -0.9395749E-05 ( -46.46%) displ. norm : 0.1150036 α lambda -0.6874618E-05 maximum displ.: 0.0609373 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -134.3665375 -0.134367E+03 0.130E-02 0.01 0.0 T 2 -134.3664701 0.673666E-04 0.230E-02 0.00 1.0 T 3 -134.3663712 0.989236E-04 0.302E-02 0.01 1.0 T 4 -134.3664865 -0.115302E-03 0.193E-02 0.00 1.0 T 5 -134.3665372 -0.507431E-04 0.322E-03 0.01 3.3 T 6 -134.3665382 -0.944430E-06 0.206E-03 0.01 5.1 T 7 -134.3665386 -0.440975E-06 0.343E-04 0.01 30.9 T 8 -134.3665386 -0.365731E-09 0.254E-04 0.01 41.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.043 sec * total energy : -132.4176216 Eh change -0.6427184E-05 Eh gradient norm : 0.0007474 Eh/α predicted -0.3458692E-05 ( -46.19%) displ. norm : 0.0774642 α lambda -0.4287407E-05 maximum displ.: 0.0417069 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -134.3665054 -0.134367E+03 0.795E-03 0.01 0.0 T 2 -134.3664182 0.871896E-04 0.229E-02 0.00 1.0 T 3 -134.3664882 -0.699564E-04 0.111E-02 0.01 1.0 T 4 -134.3665003 -0.120778E-04 0.844E-03 0.01 1.3 T 5 -134.3665058 -0.555411E-05 0.225E-03 0.01 4.7 T 6 -134.3665063 -0.483213E-06 0.932E-04 0.01 11.4 T 7 -134.3665064 -0.674690E-07 0.310E-04 0.01 34.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.043 sec * total energy : -132.4176267 Eh change -0.5099933E-05 Eh gradient norm : 0.0004799 Eh/α predicted -0.2151744E-05 ( -57.81%) displ. norm : 0.1006278 α lambda -0.6261950E-05 maximum displ.: 0.0527654 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -134.3664557 -0.134366E+03 0.105E-02 0.01 0.0 T 2 -134.3664225 0.331939E-04 0.172E-02 0.00 1.0 T 3 -134.3662999 0.122571E-03 0.294E-02 0.01 1.0 T 4 -134.3664435 -0.143598E-03 0.111E-02 0.00 1.0 T 5 -134.3664556 -0.120601E-04 0.305E-03 0.01 3.5 T 6 -134.3664562 -0.686856E-06 0.106E-03 0.01 10.0 T 7 -134.3664564 -0.111362E-06 0.451E-04 0.01 23.5 T 8 -134.3664564 -0.128601E-07 0.208E-04 0.01 50.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.044 sec * total energy : -132.4176337 Eh change -0.7064781E-05 Eh gradient norm : 0.0003247 Eh/α predicted -0.3149830E-05 ( -55.42%) displ. norm : 0.0898434 α lambda -0.4728862E-05 maximum displ.: 0.0495928 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -134.3663200 -0.134366E+03 0.108E-02 0.01 0.0 T 2 -134.3663171 0.290603E-05 0.140E-02 0.01 1.0 T 3 -134.3663029 0.142058E-04 0.110E-02 0.01 1.0 T 4 -134.3661696 0.133337E-03 0.293E-02 0.00 1.0 T 5 -134.3663195 -0.149920E-03 0.320E-03 0.01 3.3 T 6 -134.3663202 -0.659107E-06 0.200E-03 0.01 5.3 T 7 -134.3663206 -0.472355E-06 0.435E-04 0.01 24.4 T 8 -134.3663206 -0.972071E-08 0.213E-04 0.01 49.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.045 sec * total energy : -132.4176388 Eh change -0.5055409E-05 Eh gradient norm : 0.0004704 Eh/α predicted -0.2373410E-05 ( -53.05%) displ. norm : 0.0644617 α lambda -0.3012198E-05 maximum displ.: 0.0376104 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -134.3663477 -0.134366E+03 0.840E-03 0.01 0.0 T 2 -134.3662911 0.566587E-04 0.211E-02 0.01 1.0 T 3 -134.3662595 0.315626E-04 0.221E-02 0.00 1.0 T 4 -134.3663423 -0.828491E-04 0.725E-03 0.01 1.5 T 5 -134.3663480 -0.569704E-05 0.258E-03 0.01 4.1 T 6 -134.3663483 -0.246744E-06 0.141E-03 0.01 7.5 T 7 -134.3663486 -0.266730E-06 0.376E-04 0.01 28.2 T 8 -134.3663486 -0.788526E-08 0.183E-04 0.01 58.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.039 sec * total energy : -132.4176420 Eh change -0.3247098E-05 Eh gradient norm : 0.0003966 Eh/α predicted -0.1511046E-05 ( -53.46%) displ. norm : 0.0524349 α lambda -0.2498962E-05 maximum displ.: 0.0307636 α in ANC's #3, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 104 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0382574 Eh -24.0069 kcal/mol total RMSD : 1.9321512 a0 1.0225 Å total power (kW/mol): -0.9658153 (step) -5.0384 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.936 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.540 sec ( 2.706%) ANC generation ... 0 min, 0.039 sec ( 0.195%) coordinate transformation ... 0 min, 0.005 sec ( 0.023%) single point calculation ... 0 min, 19.217 sec ( 96.396%) optimization log ... 0 min, 0.028 sec ( 0.141%) hessian update ... 0 min, 0.007 sec ( 0.037%) rational function ... 0 min, 0.022 sec ( 0.110%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.45372357245450 1.76037045489301 4.14373077138797 Mo -3.81985879935082 2.87888003387267 4.92334107007531 N -4.95230392872659 1.72384394803355 6.01137801796239 C -4.45150735648113 1.07108265658459 7.20530400775567 C -2.92745253762582 1.04650030605768 7.15310373141295 N -2.44842162169962 2.33849305137143 6.64239495324880 C -1.10020732582742 2.21160837511554 6.08405024971731 C -1.18730507785422 1.44271585546889 4.76161350163971 C -2.49719746341642 3.36157862874086 7.69649570225507 C -2.83897817336357 4.70896959073060 7.05850764969440 N -3.81857554927146 4.45489617263061 6.01934709412377 H -0.34784042184570 1.72537745904947 4.10995575380287 H -1.10765550760562 0.35583296059300 4.93156592182620 H -0.72479565239768 3.21861162930308 5.88829536443464 H -0.42353357605762 1.70528821654813 6.78591192613051 H -3.24547448652165 5.38546907599723 7.82295282528327 H -1.93035135755216 5.18195614331557 6.65615218251308 H -3.29673138700282 3.10246554433555 8.39471216394899 H -1.55132876957044 3.40717282163827 8.24930142829169 H -4.82546909630044 0.04192458775393 7.29090331908678 H -4.80963711548688 1.61571145019858 8.09716519407911 H -2.61943344239771 0.26365872998293 6.45672556161036 H -2.50099579493685 0.82872869149987 8.14050260066460 C -2.74694954895962 0.99841869465544 2.95243530418844 C -3.91273350489921 0.02110419956461 3.16868944659814 C -4.71312993183721 -0.19152101332646 1.91705024265068 N -4.51828522824309 0.66404613869451 0.92377469896008 C -5.21254448957726 0.47977462396166 -0.19717820554340 N -6.06835234683896 -0.46751926747638 -0.45787937504181 C -6.31930673578459 -1.34752942576723 0.54379395465152 C -7.25725692167224 -2.37052757045411 0.33596005432222 C -7.54225806058357 -3.25743505169032 1.34556745198686 C -6.89302241132853 -3.16111311563466 2.57989333565259 C -5.96257042800079 -2.17719295914784 2.80670505484221 C -5.64680458004174 -1.24979306750130 1.79481247433054 C -4.67678146952007 5.57568491259772 5.73329757886498 C -4.04673986177013 6.56421640371577 4.71751271716141 C -3.92131090170204 5.90922555196201 3.37717220279893 N -4.95461313795815 6.10951119875467 2.54959343880811 C -4.91485731462454 5.53324689052102 1.35957688273346 N -3.96321779143228 4.77624494729598 0.86014172736939 C -2.87913722657632 4.56829907960749 1.65753051539817 C -1.79676689319282 3.84282606817543 1.14515716105000 C -0.64345587948282 3.69278208221703 1.89070373907372 C -0.55034134625860 4.25371704543735 3.16049636547623 C -1.61953692774680 4.93267682323511 3.71531525402886 C -2.81319573849547 5.11323053499976 2.98010982671587 C -6.39529569774956 1.70662726438719 5.96165146699785 C -7.01548942894633 0.33411411599858 5.59537249109249 C -7.56859910197882 0.26621827074091 4.19621263253970 N -7.09160556631563 1.12902176794603 3.30067891656666 C -7.62647872605090 1.12451705087097 2.08168926099403 N -8.60387929261748 0.38220306637512 1.64660432364934 C -9.10357522959631 -0.53533519977557 2.51843273628404 C -10.14499408789660 -1.37336207951503 2.09894504451225 C -10.66205084776716 -2.31608070161945 2.95790422440610 C -10.14542315887851 -2.45361209987589 4.24730616889919 C -9.12630312149622 -1.64281042937005 4.68655944025574 C -8.58867339795805 -0.65243098480882 3.84170029421669 H -3.06572908597310 1.68309532690617 2.15855618097138 H -1.85902550543808 0.45426543331793 2.60486071696551 H -4.57935483081434 0.49673546143118 3.89821077167216 H -3.56340114146825 -0.93848916625188 3.55936367072391 H -5.02475324979575 1.20301048853504 -0.98429987925136 H -7.75081721798826 -2.41826543063721 -0.62141966542353 H -8.27183503754223 -4.03697355205379 1.18919541061983 H -7.13287628165817 -3.86489322725793 3.36234525772178 H -5.46990446985368 -2.10925198128305 3.76497520821321 H -5.61671124813258 5.20479852104903 5.29899246668689 H -4.91563627475256 6.12634314405076 6.65579349076677 H -4.71724203614846 7.41817739367210 4.61324353251643 H -3.08192083140854 6.91012448462965 5.08946994128949 H -5.77122781147005 5.71265967974191 0.71618159730886 H -1.88333218700153 3.43930766442893 0.14802357255832 H 0.19719366400157 3.16031800055696 1.47207768559155 H 0.37961398206794 4.18144222031681 3.70590364003388 H -1.48895741965122 5.45087721017063 4.65371891644436 H -6.79520376226022 2.01633618390450 6.94085566929424 H -6.71837002959992 2.43830772288783 5.21690249343201 H -6.25868374954913 -0.44843494707998 5.70373407124645 H -7.82358639902043 0.10544298539094 6.29120369038359 H -7.21320643319593 1.84501858793842 1.38297966567187 H -10.51491474424293 -1.25329299068362 1.09311388107724 H -11.46605809617361 -2.95787712707306 2.63138796797490 H -10.55190553779684 -3.20656025494897 4.90565478249633 H -8.73048140770992 -1.76999380448251 5.68189179184826 N -4.93066129087473 3.02383041714417 3.40652193942083 H -5.68577512077529 2.35995792679149 3.25441920319525 H -4.84656309685851 3.56656248140406 2.56295448996107 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9301 N1-C8=1.4445 N1-C24=1.4442 Mo2-N1=1.9301 Mo2-N3=1.9495 Mo2-N6=2.2645 Mo2-N11=1.9197 Mo2-N87=1.8856 N3-Mo2=1.9495 N3-C4=1.4499 N3-C48=1.4440 C4-N3=1.4499 C4-C5=1.5251 C4-H20=1.0983 C4-H21=1.1047 C5-C4=1.5251 C5-N6=1.4695 C5-H22=1.0921 C5-H23=1.0974 N6-Mo2=2.2645 N6-C5=1.4695 N6-C7=1.4648 N6-C9=1.4698 C7-N6=1.4648 C7-C8=1.5322 C7-H14=1.0924 C7-H15=1.0986 C8-N1=1.4445 C8-C7=1.5322 C8-H12=1.0997 C8-H13=1.1030 C9-N6=1.4698 C9-C10=1.5295 C9-H18=1.0927 C9-H19=1.0965 C10-C9=1.5295 C10-N11=1.4505 C10-H16=1.0988 C10-H17=1.1005 N11-Mo2=1.9197 N11-C10=1.4505 N11-C36=1.4403 H12-C8=1.0997 H13-C8=1.1030 H14-C7=1.0924 H15-C7=1.0986 H16-C10=1.0988 H17-C10=1.1005 H18-C9=1.0927 H19-C9=1.0965 H20-C4=1.0983 H21-C4=1.1047 H22-C5=1.0921 H23-C5=1.0974 C24-N1=1.4442 C24-C25=1.5365 C24-H60=1.0957 C24-H61=1.0979 C25-C24=1.5365 C25-C26=1.5008 C25-H62=1.0967 C25-H63=1.0934 C26-C25=1.5008 C26-N27=1.3254 C26-C35=1.4166 N27-C26=1.3254 N27-C28=1.3313 C28-N27=1.3313 C28-N29=1.3030 C28-H64=1.0853 N29-C28=1.3030 N29-C30=1.3567 C30-N29=1.3567 C30-C31=1.4034 C30-C35=1.4237 C31-C30=1.4034 C31-C32=1.3737 C31-H65=1.0782 C32-C31=1.3737 C32-C33=1.3980 C32-H66=1.0791 C33-C32=1.3980 C33-C34=1.3731 C33-H67=1.0794 C34-C33=1.3731 C34-C35=1.4084 C34-H68=1.0796 C35-C26=1.4166 C35-C30=1.4237 C35-C34=1.4084 C36-N11=1.4403 C36-C37=1.5511 C36-H69=1.0998 C36-H70=1.1006 C37-C36=1.5511 C37-C38=1.4971 C37-H71=1.0907 C37-H72=1.0904 C38-C37=1.4971 C38-N39=1.3389 C38-C47=1.4210 N39-C38=1.3389 N39-C40=1.3228 C40-N39=1.3228 C40-N41=1.3146 C40-H73=1.0861 N41-C40=1.3146 N41-C42=1.3617 C42-N41=1.3617 C42-C43=1.4001 C42-C47=1.4320 C43-C42=1.4001 C43-C44=1.3815 C43-H74=1.0792 C44-C43=1.3815 C44-C45=1.3913 C44-H75=1.0796 C45-C44=1.3913 C45-C46=1.3827 C45-H76=1.0805 C46-C45=1.3827 C46-C47=1.4135 C46-H77=1.0799 C47-C38=1.4210 C47-C42=1.4320 C47-C46=1.4135 C48-N3=1.4440 C48-C49=1.5500 C48-H78=1.1021 C48-H79=1.0929 C49-C48=1.5500 C49-C50=1.5061 C49-H80=1.0940 C49-H81=1.0906 C50-C49=1.5061 C50-N51=1.3319 C50-C59=1.4178 N51-C50=1.3319 N51-C52=1.3312 C52-N51=1.3312 C52-N53=1.3022 C52-H82=1.0854 N53-C52=1.3022 N53-C54=1.3608 C54-N53=1.3608 C54-C55=1.4010 C54-C59=1.4247 C55-C54=1.4010 C55-C56=1.3762 C55-H83=1.0784 C56-C55=1.3762 C56-C57=1.3958 C56-H84=1.0793 C57-C56=1.3958 C57-C58=1.3744 C57-H85=1.0796 C58-C57=1.3744 C58-C59=1.4084 C58-H86=1.0787 C59-C50=1.4178 C59-C54=1.4247 C59-C58=1.4084 H60-C24=1.0957 H61-C24=1.0979 H62-C25=1.0967 H63-C25=1.0934 H64-C28=1.0853 H65-C31=1.0782 H66-C32=1.0791 H67-C33=1.0794 H68-C34=1.0796 H69-C36=1.0998 H70-C36=1.1006 H71-C37=1.0907 H72-C37=1.0904 H73-C40=1.0861 H74-C43=1.0792 H75-C44=1.0796 H76-C45=1.0805 H77-C46=1.0799 H78-C48=1.1021 H79-C48=1.0929 H80-C49=1.0940 H81-C49=1.0906 H82-C52=1.0854 H83-C55=1.0784 H84-C56=1.0793 H85-C57=1.0796 H86-C58=1.0787 N87-Mo2=1.8856 N87-H88=1.0169 N87-H89=1.0066 H88-N87=1.0169 H89-N87=1.0066 C H Rav=1.0905 sigma=0.0086 Rmin=1.0782 Rmax=1.1047 39 C C Rav=1.4382 sigma=0.0600 Rmin=1.3731 Rmax=1.5511 30 N H Rav=1.0117 sigma=0.0051 Rmin=1.0066 Rmax=1.0169 2 N C Rav=1.3837 sigma=0.0622 Rmin=1.3022 Rmax=1.4698 21 Mo N Rav=1.9899 sigma=0.1389 Rmin=1.8856 Rmax=2.2645 5 selected bond angles (degree) -------------------- C8-N1-Mo2=125.12 C24-N1-Mo2=119.68 C24-N1-C8=114.51 N3-Mo2-N1=107.05 N6-Mo2-N1= 74.91 N6-Mo2-N3= 77.69 N11-Mo2-N1=134.90 N11-Mo2-N3= 99.68 N11-Mo2-N6= 76.24 N87-Mo2-N1= 97.85 N87-Mo2-N3= 98.76 N87-Mo2-N6=170.32 N87-Mo2-N11=113.36 C4-N3-Mo2=121.71 C48-N3-Mo2=124.64 C48-N3-C4=111.60 C5-C4-N3=108.92 H20-C4-N3=111.62 H20-C4-C5=109.14 H21-C4-N3=109.32 H21-C4-C5=111.07 H21-C4-H20=106.78 N6-C5-C4=108.87 H22-C5-C4=108.37 H22-C5-N6=108.46 H23-C5-C4=111.15 H23-C5-N6=111.13 H23-C5-H22=108.78 C5-N6-Mo2=106.03 C7-N6-Mo2=106.78 C7-N6-C5=110.88 C9-N6-Mo2=110.99 C9-N6-C5=110.61 C9-N6-C7=111.36 C8-C7-N6=108.67 H14-C7-N6=107.74 H14-C7-C8=109.12 H15-C7-N6=111.31 H15-C7-C8=110.80 H15-C7-H14=109.13 C7-C8-N1=107.98 H12-C8-N1=111.06 H12-C8-C7=109.82 H13-C8-N1=110.24 H13-C8-C7=110.94 H13-C8-H12=106.83 C10-C9-N6=108.75 H18-C9-N6=108.51 H18-C9-C10=108.18 H19-C9-N6=111.22 H19-C9-C10=111.50 H19-C9-H18=108.60 N11-C10-C9=107.18 H16-C10-C9=109.56 H16-C10-N11=110.88 H17-C10-C9=110.28 H17-C10-N11=111.77 H17-C10-H16=107.17 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=272.08 N3-Mo2-N1-C24= 82.01 N6-Mo2-N1-C8=343.80 N6-Mo2-N1-C24=153.73 N11-Mo2-N1-C8= 35.73 N11-Mo2-N1-C24=205.66 N87-Mo2-N1-C8=170.36 N87-Mo2-N1-C24=340.30 C4-N3-Mo2-N1= 66.30 C4-N3-Mo2-N6=356.52 C4-N3-Mo2-N11=283.04 C4-N3-Mo2-N87=167.36 C48-N3-Mo2-N1=228.63 C48-N3-Mo2-N6=158.86 C48-N3-Mo2-N11= 85.37 C48-N3-Mo2-N87=329.69 C5-C4-N3-Mo2=340.91 C5-C4-N3-C48=176.49 H20-C4-N3-Mo2=220.34 H20-C4-N3-C48= 55.92 H21-C4-N3-Mo2=102.44 H21-C4-N3-C48=298.01 N6-C5-C4-N3= 41.13 N6-C5-C4-H20=163.21 N6-C5-C4-H21=280.67 H22-C5-C4-N3=283.34 H22-C5-C4-H20= 45.42 H22-C5-C4-H21=162.88 H23-C5-C4-N3=163.86 H23-C5-C4-H20=285.94 H23-C5-C4-H21= 43.40 C5-N6-Mo2-N1=274.11 C5-N6-Mo2-N3= 25.81 C5-N6-Mo2-N11=129.15 C5-N6-Mo2-N87=316.45 C7-N6-Mo2-N1= 32.40 C7-N6-Mo2-N3=144.10 C7-N6-Mo2-N11=247.44 C7-N6-Mo2-N87= 74.74 C9-N6-Mo2-N1=153.95 C9-N6-Mo2-N3=265.64 C9-N6-Mo2-N11= 8.98 C9-N6-Mo2-N87=196.29 Mo2-N6-C5-C4=317.68 Mo2-N6-C5-H22= 75.41 Mo2-N6-C5-H23=194.94 C7-N6-C5-C4=202.14 C7-N6-C5-H22=319.87 C7-N6-C5-H23= 79.40 C9-N6-C5-C4= 78.09 C9-N6-C5-H22=195.82 C9-N6-C5-H23=315.35 C8-C7-N6-Mo2=316.90 C8-C7-N6-C5= 71.98 C8-C7-N6-C9=195.59 H14-C7-N6-Mo2= 75.01 H14-C7-N6-C5=190.08 H14-C7-N6-C9=313.70 H15-C7-N6-Mo2=194.62 H15-C7-N6-C5=309.69 H15-C7-N6-C9= 73.30 C7-C8-N1-Mo2=356.71 C7-C8-N1-C24=186.32 H12-C8-N1-Mo2=236.25 H12-C8-N1-C24= 65.86 H13-C8-N1-Mo2=118.05 H13-C8-N1-C24=307.66 N1-C8-C7-N6= 32.29 N1-C8-C7-H14=275.05 N1-C8-C7-H15=154.88 H12-C8-C7-N6=153.52 H12-C8-C7-H14= 36.28 H12-C8-C7-H15=276.11 H13-C8-C7-N6=271.38 H13-C8-C7-H14=154.15 H13-C8-C7-H15= 33.97 C10-C9-N6-Mo2=331.56 C10-C9-N6-C5=214.15 C10-C9-N6-C7= 90.38 H18-C9-N6-Mo2= 89.02 H18-C9-N6-C5=331.61 H18-C9-N6-C7=207.84 H19-C9-N6-Mo2=208.40 H19-C9-N6-C5= 91.00 H19-C9-N6-C7=327.23 N11-C10-C9-N6= 38.47 N11-C10-C9-H18=280.80 N11-C10-C9-H19=161.46 H16-C10-C9-N6=158.86 H16-C10-C9-H18= 41.19 H16-C10-C9-H19=281.84 H17-C10-C9-N6=276.59 H17-C10-C9-H18=158.92 H17-C10-C9-H19= 39.57 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 239 : : # atomic orbitals 238 : : # shells 138 : : # electrons 246 : : 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 -134.3663486 -0.134366E+03 0.742E-05 0.01 0.0 T 2 -134.3663486 0.137078E-09 0.109E-04 0.01 97.0 T 3 -134.3663486 0.619536E-09 0.752E-05 0.01 141.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7188811 -19.5618 ... ... ... ... 118 2.0000 -0.3880486 -10.5593 119 2.0000 -0.3803200 -10.3490 120 2.0000 -0.3775561 -10.2738 121 2.0000 -0.3754211 -10.2157 122 2.0000 -0.3724224 -10.1341 123 1.0000 -0.3208902 -8.7319 124 0.5344 -0.3001536 -8.1676 (HOMO) 125 0.4653 -0.2998908 -8.1604 (LUMO) 126 0.0003 -0.2924304 -7.9574 127 -0.2729067 -7.4262 128 -0.2616162 -7.1189 129 -0.2582597 -7.0276 ... ... ... 238 2.0326073 55.3101 ------------------------------------------------------------- HL-Gap 0.0002628 Eh 0.0072 eV Fermi-level -0.3233277 Eh -8.7982 eV transition dipole moment (au) for excitation: 123 124 X Y Z -0.0509 -0.0612 -0.0644 total (au/Debye): 0.102 0.260 dE (eV) : 0.564 oscillator strength : 0.20492E-03 SCC (total) 0 d, 0 h, 0 min, 0.123 sec SCC setup ... 0 min, 0.002 sec ( 1.641%) Dispersion ... 0 min, 0.001 sec ( 1.131%) classical contributions ... 0 min, 0.000 sec ( 0.208%) integral evaluation ... 0 min, 0.010 sec ( 8.131%) iterations ... 0 min, 0.031 sec ( 25.110%) molecular gradient ... 0 min, 0.046 sec ( 37.380%) printout ... 0 min, 0.033 sec ( 26.375%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.417642020694 Eh :: :: total w/o Gsasa/hb -132.381576204334 Eh :: :: gradient norm 0.000396648998 Eh/a0 :: :: HOMO-LUMO gap 0.007150524946 eV :: ::.................................................:: :: SCC energy -134.366348561606 Eh :: :: -> isotropic ES 0.191028903936 Eh :: :: -> anisotropic ES 0.010829512270 Eh :: :: -> anisotropic XC 0.092912386609 Eh :: :: -> dispersion -0.152358303975 Eh :: :: -> Gsolv -0.091683431583 Eh :: :: -> Gelec -0.055617615223 Eh :: :: -> Gsasa -0.040589696231 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.940097442809 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000091 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 22.56 min estimated wall time 2.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 10.51 22.82 27.45 32.45 45.04 51.50 eigval : 56.60 57.45 67.54 76.01 78.42 81.44 eigval : 87.13 90.45 106.02 115.39 119.84 139.75 eigval : 143.03 148.02 160.26 162.29 167.09 175.59 eigval : 177.83 186.60 195.53 213.77 217.44 229.45 eigval : 231.30 235.80 253.03 262.92 271.67 274.55 eigval : 286.39 288.67 297.43 308.26 316.40 361.43 eigval : 363.44 369.81 373.04 381.10 386.82 396.74 eigval : 415.92 428.16 434.22 436.41 437.13 447.07 eigval : 453.50 457.69 471.27 481.57 484.29 490.61 eigval : 494.80 498.86 502.96 506.14 517.87 520.47 eigval : 533.00 534.01 538.35 559.93 568.02 575.60 eigval : 589.08 598.59 603.57 606.51 622.21 629.88 eigval : 631.33 676.46 716.58 726.77 730.12 732.97 eigval : 733.81 750.55 754.20 756.09 759.06 787.66 eigval : 790.09 801.88 805.93 806.83 828.84 830.94 eigval : 850.58 853.73 856.90 859.19 865.19 871.00 eigval : 878.10 883.67 888.79 890.45 891.85 896.98 eigval : 898.03 898.44 908.44 909.46 915.58 918.06 eigval : 922.99 946.32 957.09 971.53 979.69 996.00 eigval : 1004.13 1008.30 1012.93 1037.70 1043.74 1047.65 eigval : 1051.92 1056.00 1057.49 1072.29 1073.54 1075.17 eigval : 1075.96 1078.77 1087.09 1096.86 1105.11 1120.35 eigval : 1126.39 1134.65 1142.24 1143.22 1143.84 1146.15 eigval : 1165.87 1171.23 1172.77 1176.15 1177.96 1179.62 eigval : 1186.80 1197.53 1202.49 1204.57 1205.58 1207.35 eigval : 1219.05 1224.64 1226.91 1230.91 1232.70 1235.89 eigval : 1238.93 1243.53 1245.41 1245.97 1247.93 1261.04 eigval : 1272.11 1280.20 1282.24 1296.93 1302.92 1307.54 eigval : 1317.09 1317.73 1320.74 1322.07 1326.11 1327.62 eigval : 1331.88 1337.47 1339.86 1343.56 1346.22 1347.73 eigval : 1349.60 1351.97 1353.86 1357.75 1369.15 1376.71 eigval : 1398.93 1403.34 1410.49 1422.97 1430.13 1432.65 eigval : 1439.90 1442.16 1442.28 1449.25 1452.66 1454.49 eigval : 1455.72 1456.51 1462.78 1480.10 1483.12 1489.95 eigval : 1491.20 1492.90 1505.04 1510.02 1521.09 1523.78 eigval : 1537.82 1552.06 1575.49 1581.11 2801.03 2819.61 eigval : 2833.57 2841.21 2857.12 2875.47 2879.00 2889.27 eigval : 2894.32 2897.94 2902.93 2911.05 2914.89 2920.63 eigval : 2921.08 2938.07 2946.85 2957.36 2973.34 2977.06 eigval : 2980.46 2986.01 2992.13 2998.19 3001.40 3006.08 eigval : 3016.04 3068.24 3076.40 3077.36 3082.16 3087.84 eigval : 3088.41 3089.70 3097.30 3097.88 3100.54 3107.59 eigval : 3111.33 3288.11 3504.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7188811 -19.5618 ... ... ... ... 112 2.0000 -0.4124252 -11.2227 113 2.0000 -0.4098423 -11.1524 114 2.0000 -0.4094960 -11.1430 115 2.0000 -0.4086443 -11.1198 116 2.0000 -0.4073960 -11.0858 117 2.0000 -0.4008426 -10.9075 118 2.0000 -0.3880487 -10.5593 119 2.0000 -0.3803198 -10.3490 120 2.0000 -0.3775562 -10.2738 121 2.0000 -0.3754214 -10.2157 122 2.0000 -0.3724224 -10.1341 123 1.0000 -0.3208904 -8.7319 124 0.5343 -0.3001534 -8.1676 (HOMO) 125 0.4654 -0.2998912 -8.1605 (LUMO) 126 0.0003 -0.2924302 -7.9574 127 -0.2729068 -7.4262 128 -0.2616166 -7.1189 129 -0.2582595 -7.0276 130 -0.2581321 -7.0241 131 -0.2333915 -6.3509 132 -0.2246099 -6.1119 133 -0.2183418 -5.9414 134 -0.2178316 -5.9275 135 -0.1845826 -5.0227 ... ... ... 238 2.0326071 55.3101 ------------------------------------------------------------- HL-Gap 0.0002621 Eh 0.0071 eV Fermi-level -0.3233278 Eh -8.7982 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.266 26.889 7.701 2 42 Mo 4.970 0.557 360.481 39.050 3 7 N 2.674 -0.267 26.921 7.706 4 6 C 3.839 0.002 20.510 6.443 5 6 C 3.826 -0.023 20.969 6.516 6 7 N 3.513 -0.115 23.508 7.201 7 6 C 3.820 -0.023 20.973 6.517 8 6 C 3.818 0.006 20.471 6.439 9 6 C 3.792 -0.024 21.007 6.527 10 6 C 3.833 0.005 20.470 6.437 11 7 N 2.678 -0.271 27.001 7.717 12 1 H 0.923 0.062 2.181 2.310 13 1 H 0.923 0.055 2.263 2.353 14 1 H 0.924 0.087 1.912 2.162 15 1 H 0.923 0.084 1.942 2.179 16 1 H 0.923 0.065 2.136 2.286 17 1 H 0.923 0.052 2.290 2.366 18 1 H 0.924 0.088 1.899 2.155 19 1 H 0.924 0.084 1.943 2.180 20 1 H 0.923 0.059 2.216 2.328 21 1 H 0.922 0.054 2.270 2.356 22 1 H 0.924 0.081 1.969 2.195 23 1 H 0.924 0.084 1.942 2.179 24 6 C 3.869 0.002 20.508 6.439 25 6 C 3.810 -0.099 22.389 6.735 26 6 C 2.960 0.123 25.288 8.248 27 7 N 1.837 -0.337 29.595 8.062 28 6 C 2.899 0.167 24.402 8.099 29 7 N 1.837 -0.316 29.027 7.984 30 6 C 2.992 0.116 25.432 8.272 31 6 C 2.919 -0.054 29.348 8.884 32 6 C 2.917 -0.032 28.807 8.801 33 6 C 2.915 -0.037 28.915 8.818 34 6 C 2.915 -0.059 29.475 8.903 35 6 C 2.976 -0.022 28.552 8.765 36 6 C 3.856 0.022 20.176 6.388 37 6 C 3.808 -0.086 22.142 6.698 38 6 C 2.956 0.104 25.691 8.314 39 7 N 1.837 -0.334 29.513 8.051 40 6 C 2.886 0.163 24.477 8.111 41 7 N 1.836 -0.365 30.361 8.166 42 6 C 2.979 0.117 25.413 8.269 43 6 C 2.919 -0.068 29.690 8.935 44 6 C 2.914 -0.040 29.001 8.831 45 6 C 2.913 -0.040 29.005 8.831 46 6 C 2.921 -0.063 29.563 8.916 47 6 C 2.997 -0.004 28.120 8.699 48 6 C 3.816 0.006 20.469 6.439 49 6 C 3.804 -0.085 22.114 6.695 50 6 C 2.951 0.095 25.891 8.346 51 7 N 1.836 -0.342 29.722 8.079 52 6 C 2.890 0.180 24.145 8.056 53 7 N 1.837 -0.336 29.567 8.058 54 6 C 2.989 0.106 25.645 8.307 55 6 C 2.919 -0.055 29.355 8.885 56 6 C 2.916 -0.031 28.774 8.796 57 6 C 2.916 -0.033 28.826 8.804 58 6 C 2.915 -0.053 29.327 8.880 59 6 C 2.975 -0.029 28.728 8.792 60 1 H 0.924 0.099 1.793 2.094 61 1 H 0.924 0.033 2.539 2.492 62 1 H 0.924 0.128 1.547 1.945 63 1 H 0.924 0.045 2.383 2.414 64 1 H 0.925 0.013 2.837 2.634 65 1 H 0.926 0.052 2.299 2.371 66 1 H 0.926 0.053 2.285 2.364 67 1 H 0.926 0.050 2.326 2.385 68 1 H 0.926 0.025 2.653 2.547 69 1 H 0.923 0.049 2.329 2.386 70 1 H 0.923 0.056 2.243 2.342 71 1 H 0.924 0.068 2.111 2.272 72 1 H 0.924 0.060 2.200 2.319 73 1 H 0.925 0.002 3.032 2.723 74 1 H 0.926 0.035 2.521 2.483 75 1 H 0.926 0.047 2.354 2.399 76 1 H 0.926 0.055 2.262 2.352 77 1 H 0.926 0.050 2.323 2.383 78 1 H 0.923 0.043 2.416 2.431 79 1 H 0.924 0.068 2.109 2.271 80 1 H 0.924 0.061 2.193 2.316 81 1 H 0.924 0.063 2.161 2.299 82 1 H 0.925 0.000 3.057 2.734 83 1 H 0.926 0.045 2.380 2.412 84 1 H 0.926 0.053 2.286 2.364 85 1 H 0.926 0.054 2.274 2.358 86 1 H 0.926 0.042 2.422 2.434 87 7 N 2.576 -0.543 34.705 8.749 88 1 H 0.867 0.255 0.863 1.455 89 1 H 0.862 0.227 0.978 1.549 Mol. C6AA /au·bohr⁶ : 101534.247690 Mol. C8AA /au·bohr⁸ : 2751671.505703 Mol. α(0) /au : 505.941303 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 3.277 -- 2 Mo 1.068 8 C 1.005 24 C 1.002 2 42 Mo 6.206 -- 87 N 1.287 11 N 1.091 3 N 1.082 1 N 1.068 6 N 0.383 3 7 N 3.318 -- 2 Mo 1.082 48 C 1.009 4 C 0.998 4 6 C 3.980 -- 3 N 0.998 5 C 0.991 20 H 0.954 21 H 0.942 5 6 C 3.966 -- 4 C 0.991 6 N 0.967 23 H 0.962 22 H 0.948 6 7 N 3.455 -- 7 C 0.974 9 C 0.969 5 C 0.967 2 Mo 0.383 7 6 C 3.967 -- 8 C 0.986 6 N 0.974 15 H 0.961 14 H 0.949 8 6 C 3.982 -- 1 N 1.005 7 C 0.986 13 H 0.948 12 H 0.948 9 6 C 3.964 -- 10 C 0.987 6 N 0.969 19 H 0.963 18 H 0.953 10 6 C 3.981 -- 11 N 1.000 9 C 0.987 16 H 0.957 17 H 0.940 11 7 N 3.332 -- 2 Mo 1.091 36 C 1.013 10 C 1.000 12 1 H 0.992 -- 8 C 0.948 13 1 H 0.992 -- 8 C 0.948 14 1 H 0.992 -- 7 C 0.949 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.995 -- 10 C 0.957 17 1 H 0.995 -- 10 C 0.940 18 1 H 0.991 -- 9 C 0.953 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.954 21 1 H 0.996 -- 4 C 0.942 22 1 H 0.993 -- 5 C 0.948 23 1 H 0.992 -- 5 C 0.962 24 6 C 3.976 -- 1 N 1.002 25 C 0.977 61 H 0.967 60 H 0.917 25 6 C 3.986 -- 26 C 1.014 24 C 0.977 63 H 0.963 62 H 0.887 26 6 C 3.881 -- 27 N 1.423 35 C 1.253 25 C 1.014 27 7 N 3.008 -- 26 C 1.423 28 C 1.344 28 6 C 3.958 -- 29 N 1.515 27 N 1.344 64 H 0.956 29 7 N 2.989 -- 28 C 1.515 30 C 1.249 30 6 C 3.968 -- 31 C 1.295 29 N 1.249 35 C 1.235 31 6 C 3.949 -- 32 C 1.509 30 C 1.295 65 H 0.967 34 C 0.101 32 6 C 3.961 -- 31 C 1.509 33 C 1.349 66 H 0.969 33 6 C 3.977 -- 34 C 1.518 32 C 1.349 67 H 0.969 34 6 C 3.940 -- 33 C 1.518 35 C 1.283 68 H 0.966 31 C 0.101 35 6 C 3.987 -- 34 C 1.283 26 C 1.253 30 C 1.235 36 6 C 3.973 -- 11 N 1.013 70 H 0.954 37 C 0.948 69 H 0.931 37 6 C 3.992 -- 38 C 1.014 71 H 0.968 72 H 0.963 36 C 0.948 38 6 C 3.787 -- 39 N 1.361 47 C 1.231 37 C 1.014 39 7 N 2.979 -- 40 C 1.389 38 C 1.361 40 6 C 3.935 -- 41 N 1.451 39 N 1.389 73 H 0.956 41 7 N 2.909 -- 40 C 1.451 42 C 1.237 42 6 C 3.960 -- 43 C 1.316 41 N 1.237 47 C 1.203 43 6 C 3.906 -- 44 C 1.454 42 C 1.316 74 H 0.969 44 6 C 3.926 -- 43 C 1.454 45 C 1.381 75 H 0.969 45 6 C 3.959 -- 46 C 1.452 44 C 1.381 76 H 0.966 46 6 C 3.882 -- 45 C 1.452 47 C 1.248 77 H 0.942 47 6 C 3.988 -- 46 C 1.248 38 C 1.231 42 C 1.203 48 6 C 3.977 -- 3 N 1.009 49 C 0.976 78 H 0.957 79 H 0.932 49 6 C 3.992 -- 50 C 1.011 48 C 0.976 81 H 0.964 80 H 0.945 50 6 C 3.837 -- 51 N 1.392 59 C 1.255 49 C 1.011 51 7 N 3.044 -- 50 C 1.392 52 C 1.343 52 6 C 3.954 -- 53 N 1.509 51 N 1.343 82 H 0.955 53 7 N 2.962 -- 52 C 1.509 54 C 1.235 54 6 C 3.959 -- 55 C 1.308 53 N 1.235 59 C 1.233 55 6 C 3.942 -- 56 C 1.492 54 C 1.308 83 H 0.968 56 6 C 3.942 -- 55 C 1.492 57 C 1.360 84 H 0.969 57 6 C 3.971 -- 58 C 1.509 56 C 1.360 85 H 0.969 58 6 C 3.921 -- 57 C 1.509 59 C 1.286 86 H 0.965 59 6 C 3.986 -- 58 C 1.286 50 C 1.255 54 C 1.233 60 1 H 0.985 -- 24 C 0.917 61 1 H 0.998 -- 24 C 0.967 62 1 H 0.978 -- 25 C 0.887 63 1 H 0.995 -- 25 C 0.963 64 1 H 0.999 -- 28 C 0.956 65 1 H 0.997 -- 31 C 0.967 66 1 H 0.997 -- 32 C 0.969 67 1 H 0.997 -- 33 C 0.969 68 1 H 0.999 -- 34 C 0.966 69 1 H 0.996 -- 36 C 0.931 70 1 H 0.993 -- 36 C 0.954 71 1 H 0.993 -- 37 C 0.968 72 1 H 0.993 -- 37 C 0.963 73 1 H 0.999 -- 40 C 0.956 74 1 H 0.998 -- 43 C 0.969 75 1 H 0.997 -- 44 C 0.969 76 1 H 0.996 -- 45 C 0.966 77 1 H 0.997 -- 46 C 0.942 78 1 H 0.997 -- 48 C 0.957 79 1 H 0.995 -- 48 C 0.932 80 1 H 0.989 -- 49 C 0.945 81 1 H 0.992 -- 49 C 0.964 82 1 H 0.999 -- 52 C 0.955 83 1 H 0.997 -- 55 C 0.968 84 1 H 0.996 -- 56 C 0.969 85 1 H 0.997 -- 57 C 0.969 86 1 H 0.998 -- 58 C 0.965 87 7 N 3.264 -- 2 Mo 1.287 89 H 0.886 88 H 0.846 88 1 H 0.925 -- 87 N 0.846 89 1 H 0.937 -- 87 N 0.886 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.929 -0.617 8.051 full: 3.846 -0.802 8.197 23.103 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -111.606 40.114 -34.068 -54.911 46.142 145.673 q+dip: -110.003 44.554 -36.460 -59.031 42.536 146.463 full: -109.050 41.418 -33.962 -62.072 42.958 143.013 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 723.7455870 center of mass at/Å : -4.8865407 1.7409147 3.6579634 moments of inertia/u·Å² : 0.4254415E+04 0.9716621E+04 0.1079013E+05 rotational constants/cm⁻¹ : 0.3962386E-02 0.1734927E-02 0.1562320E-02 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9300731 2 42 Mo 3 7 N 1.9494526 (max) 3 7 N 4 6 C 1.4499497 4 6 C 5 6 C 1.5251468 5 6 C 6 7 N 1.4695373 6 7 N 7 6 C 1.4647630 1 7 N 8 6 C 1.4444721 7 6 C 8 6 C 1.5321949 6 7 N 9 6 C 1.4697660 9 6 C 10 6 C 1.5294789 2 42 Mo 11 7 N 1.9196506 10 6 C 11 7 N 1.4505238 8 6 C 12 1 H 1.0996620 8 6 C 13 1 H 1.1029699 7 6 C 14 1 H 1.0923871 7 6 C 15 1 H 1.0985707 10 6 C 16 1 H 1.0987572 10 6 C 17 1 H 1.1005495 9 6 C 18 1 H 1.0926576 9 6 C 19 1 H 1.0965130 4 6 C 20 1 H 1.0983356 4 6 C 21 1 H 1.1046692 5 6 C 22 1 H 1.0920895 5 6 C 23 1 H 1.0973817 1 7 N 24 6 C 1.4442082 24 6 C 25 6 C 1.5365423 26 6 C 27 7 N 1.3253514 27 7 N 28 6 C 1.3313481 28 6 C 29 7 N 1.3029728 29 7 N 30 6 C 1.3567409 30 6 C 31 6 C 1.4033784 31 6 C 32 6 C 1.3737314 32 6 C 33 6 C 1.3979791 33 6 C 34 6 C 1.3730563 26 6 C 35 6 C 1.4165559 30 6 C 35 6 C 1.4236781 34 6 C 35 6 C 1.4084408 11 7 N 36 6 C 1.4403158 38 6 C 39 7 N 1.3389230 39 7 N 40 6 C 1.3228004 40 6 C 41 7 N 1.3145743 41 7 N 42 6 C 1.3617274 42 6 C 43 6 C 1.4001298 43 6 C 44 6 C 1.3814773 44 6 C 45 6 C 1.3912915 45 6 C 46 6 C 1.3827472 38 6 C 47 6 C 1.4209807 42 6 C 47 6 C 1.4319619 46 6 C 47 6 C 1.4134880 3 7 N 48 6 C 1.4439511 50 6 C 51 7 N 1.3318910 51 7 N 52 6 C 1.3311821 52 6 C 53 7 N 1.3021679 53 7 N 54 6 C 1.3607563 54 6 C 55 6 C 1.4010041 55 6 C 56 6 C 1.3761822 56 6 C 57 6 C 1.3958427 57 6 C 58 6 C 1.3743903 50 6 C 59 6 C 1.4177967 54 6 C 59 6 C 1.4247360 58 6 C 59 6 C 1.4084334 24 6 C 60 1 H 1.0957403 24 6 C 61 1 H 1.0978708 25 6 C 62 1 H 1.0967273 25 6 C 63 1 H 1.0933797 28 6 C 64 1 H 1.0853094 31 6 C 65 1 H 1.0781729 32 6 C 66 1 H 1.0790808 33 6 C 67 1 H 1.0793829 34 6 C 68 1 H 1.0796377 36 6 C 69 1 H 1.0998390 36 6 C 70 1 H 1.1005794 37 6 C 71 1 H 1.0907313 37 6 C 72 1 H 1.0903580 40 6 C 73 1 H 1.0860557 43 6 C 74 1 H 1.0791646 44 6 C 75 1 H 1.0795636 45 6 C 76 1 H 1.0805137 46 6 C 77 1 H 1.0799001 48 6 C 78 1 H 1.1021285 48 6 C 79 1 H 1.0928790 49 6 C 80 1 H 1.0940203 49 6 C 81 1 H 1.0906386 52 6 C 82 1 H 1.0854086 55 6 C 83 1 H 1.0784036 56 6 C 84 1 H 1.0793254 57 6 C 85 1 H 1.0796212 58 6 C 86 1 H 1.0786738 2 42 Mo 87 7 N 1.8856388 87 7 N 88 1 H 1.0168869 87 7 N 89 1 H 1.0065967 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0904525 1.1046692 1.0781729 6 C 6 C 25 1.4216258 1.5365423 1.3730563 1 H 7 N 2 1.0117418 1.0168869 1.0065967 6 C 7 N 21 1.3837106 1.4697660 1.3021679 7 N 42 Mo 4 1.9212038 1.9494526 1.8856388 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 10.51 22.82 27.45 32.45 45.04 51.50 eigval : 56.60 57.45 67.54 76.01 78.42 81.44 eigval : 87.13 90.45 106.02 115.39 119.84 139.75 eigval : 143.03 148.02 160.26 162.29 167.09 175.59 eigval : 177.83 186.60 195.53 213.77 217.44 229.45 eigval : 231.30 235.80 253.03 262.92 271.67 274.55 eigval : 286.39 288.67 297.43 308.26 316.40 361.43 eigval : 363.44 369.81 373.04 381.10 386.82 396.74 eigval : 415.92 428.16 434.22 436.41 437.13 447.07 eigval : 453.50 457.69 471.27 481.57 484.29 490.61 eigval : 494.80 498.86 502.96 506.14 517.87 520.47 eigval : 533.00 534.01 538.35 559.93 568.02 575.60 eigval : 589.08 598.59 603.57 606.51 622.21 629.88 eigval : 631.33 676.46 716.58 726.77 730.12 732.97 eigval : 733.81 750.55 754.20 756.09 759.06 787.66 eigval : 790.09 801.88 805.93 806.83 828.84 830.94 eigval : 850.58 853.73 856.90 859.19 865.19 871.00 eigval : 878.10 883.67 888.79 890.45 891.85 896.98 eigval : 898.03 898.44 908.44 909.46 915.58 918.06 eigval : 922.99 946.32 957.09 971.53 979.69 996.00 eigval : 1004.13 1008.30 1012.93 1037.70 1043.74 1047.65 eigval : 1051.92 1056.00 1057.49 1072.29 1073.54 1075.17 eigval : 1075.96 1078.77 1087.09 1096.86 1105.11 1120.35 eigval : 1126.39 1134.65 1142.24 1143.22 1143.84 1146.15 eigval : 1165.87 1171.23 1172.77 1176.15 1177.96 1179.62 eigval : 1186.80 1197.53 1202.49 1204.57 1205.58 1207.35 eigval : 1219.05 1224.64 1226.91 1230.91 1232.70 1235.89 eigval : 1238.93 1243.53 1245.41 1245.97 1247.93 1261.04 eigval : 1272.11 1280.20 1282.24 1296.93 1302.92 1307.54 eigval : 1317.09 1317.73 1320.74 1322.07 1326.11 1327.62 eigval : 1331.88 1337.47 1339.86 1343.56 1346.22 1347.73 eigval : 1349.60 1351.97 1353.86 1357.75 1369.15 1376.71 eigval : 1398.93 1403.34 1410.49 1422.97 1430.13 1432.65 eigval : 1439.90 1442.16 1442.28 1449.25 1452.66 1454.49 eigval : 1455.72 1456.51 1462.78 1480.10 1483.12 1489.95 eigval : 1491.20 1492.90 1505.04 1510.02 1521.09 1523.78 eigval : 1537.82 1552.06 1575.49 1581.11 2801.03 2819.61 eigval : 2833.57 2841.21 2857.12 2875.47 2879.00 2889.27 eigval : 2894.32 2897.94 2902.93 2911.05 2914.89 2920.63 eigval : 2921.08 2938.07 2946.85 2957.36 2973.34 2977.06 eigval : 2980.46 2986.01 2992.13 2998.19 3001.40 3006.08 eigval : 3016.04 3068.24 3076.40 3077.36 3082.16 3087.84 eigval : 3088.41 3089.70 3097.30 3097.88 3100.54 3107.59 eigval : 3111.33 3288.11 3504.89 reduced masses (amu) 1: 17.42 2: 18.66 3: 16.19 4: 13.38 5: 21.52 6: 22.89 7: 11.80 8: 13.25 9: 14.47 10: 11.68 11: 24.18 12: 15.55 13: 13.40 14: 11.27 15: 14.76 16: 14.32 17: 11.83 18: 12.52 19: 16.06 20: 11.92 21: 11.36 22: 15.80 23: 15.14 24: 20.83 25: 12.14 26: 19.76 27: 15.82 28: 13.02 29: 12.75 30: 10.83 31: 16.08 32: 15.18 33: 13.74 34: 16.95 35: 12.29 36: 14.03 37: 15.52 38: 13.35 39: 15.19 40: 18.17 41: 10.84 42: 11.67 43: 16.15 44: 15.59 45: 11.72 46: 13.79 47: 25.40 48: 10.35 49: 10.17 50: 10.16 51: 10.52 52: 12.30 53: 9.94 54: 15.15 55: 11.88 56: 10.52 57: 10.11 58: 9.97 59: 10.31 60: 10.83 61: 9.06 62: 9.73 63: 8.93 64: 9.79 65: 10.48 66: 11.35 67: 12.25 68: 11.55 69: 11.67 70: 11.56 71: 12.95 72: 10.84 73: 12.88 74: 14.18 75: 12.35 76: 10.23 77: 10.94 78: 10.87 79: 10.03 80: 9.77 81: 10.75 82: 10.89 83: 14.27 84: 20.76 85: 11.64 86: 3.96 87: 10.47 88: 11.23 89: 10.68 90: 9.66 91: 10.46 92: 4.52 93: 8.81 94: 5.70 95: 4.93 96: 4.97 97: 5.88 98: 11.02 99: 11.20 100: 11.36 101: 5.03 102: 3.92 103: 5.84 104: 3.69 105: 3.63 106: 4.86 107: 8.70 108: 9.53 109: 4.23 110: 3.91 111: 5.62 112: 10.87 113: 4.62 114: 4.77 115: 8.43 116: 4.19 117: 7.97 118: 3.27 119: 3.30 120: 3.36 121: 8.45 122: 9.10 123: 8.08 124: 8.35 125: 8.61 126: 8.81 127: 7.52 128: 10.58 129: 6.98 130: 8.18 131: 8.34 132: 8.46 133: 7.15 134: 7.13 135: 8.80 136: 9.03 137: 6.97 138: 6.39 139: 6.38 140: 9.11 141: 9.24 142: 7.93 143: 7.39 144: 7.39 145: 6.27 146: 6.39 147: 5.30 148: 6.36 149: 6.26 150: 6.25 151: 4.20 152: 5.12 153: 3.22 154: 4.16 155: 3.90 156: 5.81 157: 4.97 158: 5.01 159: 8.40 160: 7.81 161: 9.20 162: 5.83 163: 5.04 164: 5.28 165: 4.91 166: 4.59 167: 5.16 168: 4.83 169: 5.88 170: 5.03 171: 4.82 172: 4.88 173: 5.12 174: 4.86 175: 5.82 176: 5.68 177: 5.54 178: 9.09 179: 6.82 180: 5.75 181: 6.19 182: 6.09 183: 6.06 184: 8.01 185: 4.92 186: 6.77 187: 6.65 188: 5.25 189: 7.31 190: 4.97 191: 8.33 192: 7.40 193: 5.95 194: 9.68 195: 10.37 196: 9.54 197: 10.35 198: 10.83 199: 2.53 200: 9.76 201: 9.23 202: 8.25 203: 7.17 204: 9.47 205: 3.86 206: 2.09 207: 1.94 208: 5.95 209: 2.10 210: 2.13 211: 2.62 212: 2.51 213: 10.04 214: 1.88 215: 10.04 216: 2.46 217: 2.31 218: 6.25 219: 7.42 220: 11.24 221: 11.08 222: 11.43 223: 11.42 224: 11.58 225: 11.49 226: 11.51 227: 1.81 228: 1.87 229: 1.73 230: 1.84 231: 1.82 232: 1.61 233: 1.54 234: 1.60 235: 1.57 236: 1.73 237: 1.81 238: 1.75 239: 1.74 240: 1.65 241: 1.69 242: 1.80 243: 1.74 244: 1.72 245: 1.73 246: 1.74 247: 1.72 248: 1.66 249: 1.77 250: 1.71 251: 1.77 252: 1.76 253: 1.76 254: 1.76 255: 1.77 256: 1.83 257: 1.76 258: 1.80 259: 1.83 260: 1.81 261: 1.87 262: 1.87 263: 1.87 264: 1.87 265: 1.87 266: 1.81 267: 1.82 IR intensities (km·mol⁻¹) 1: 15.23 2: 0.62 3: 22.10 4: 8.97 5: 11.63 6: 3.04 7: 3.88 8: 2.06 9: 4.58 10: 19.62 11: 2.61 12: 13.99 13: 2.97 14: 7.45 15: 5.85 16: 4.47 17: 32.12 18: 7.05 19: 6.95 20: 24.08 21: 4.65 22: 14.78 23: 17.89 24: 43.22 25: 13.01 26: 53.49 27: 69.77 28:107.92 29: 3.56 30: 12.25 31: 20.76 32: 4.78 33: 29.91 34: 26.38 35: 6.90 36: 37.98 37: 3.71 38: 5.28 39: 22.16 40: 50.45 41: 79.13 42: 37.11 43: 3.50 44:112.99 45:134.78 46: 34.90 47: 31.90 48: 5.18 49: 65.84 50: 16.71 51: 4.88 52: 9.00 53: 39.91 54: 4.09 55: 17.14 56: 0.92 57: 27.80 58: 7.41 59: 7.66 60: 21.86 61: 77.26 62: 28.78 63: 23.40 64: 9.82 65: 54.54 66: 14.84 67:105.98 68: 7.67 69: 4.81 70: 10.42 71: 36.47 72: 19.53 73: 5.27 74: 15.03 75: 44.00 76: 3.66 77: 28.35 78: 56.05 79: 12.82 80: 2.92 81: 7.69 82: 7.83 83: 30.79 84: 31.34 85: 73.43 86:****** 87:310.71 88: 9.08 89: 6.50 90: 55.98 91: 59.41 92:130.75 93: 16.77 94: 66.62 95: 58.81 96: 41.04 97:208.18 98: 49.76 99: 5.59 100: 4.10 101: 16.61 102: 44.60 103: 29.34 104: 20.61 105: 12.07 106: 5.16 107: 71.71 108: 32.45 109: 0.46 110: 41.23 111: 8.54 112: 64.37 113: 18.98 114: 7.80 115:191.32 116: 1.82 117: 72.26 118: 2.77 119: 12.15 120: 2.73 121:107.47 122: 87.65 123: 26.56 124: 58.24 125: 1.84 126: 10.31 127: 16.88 128: 4.31 129: 0.63 130: 13.56 131:119.75 132: 84.09 133: 17.03 134:161.95 135: 40.77 136:194.46 137:215.37 138: 5.53 139: 84.92 140:128.79 141:165.95 142: 8.38 143: 36.37 144: 42.48 145:454.58 146:189.83 147: 63.01 148: 40.56 149:216.74 150: 29.75 151: 37.33 152:213.72 153:302.51 154: 32.27 155: 15.98 156: 4.88 157: 20.84 158: 93.34 159: 17.56 160: 6.73 161:547.00 162: 91.23 163: 5.50 164: 3.13 165: 50.86 166:570.65 167:387.41 168: 40.38 169: 9.80 170:770.87 171:862.79 172:237.14 173: 54.49 174:172.72 175:134.36 176:400.42 177: 38.46 178:521.04 179:202.71 180: 44.82 181:175.94 182:****** 183: 12.38 184:****** 185: 50.86 186:147.67 187:183.44 188: 60.63 189:372.38 190: 23.86 191: 21.03 192: 97.20 193: 12.99 194: 70.33 195:119.56 196: 43.49 197:102.18 198:182.12 199: 91.37 200:****** 201: 6.88 202: 30.75 203:289.32 204: 67.18 205:119.43 206: 55.61 207: 15.57 208:225.81 209: 0.80 210:115.15 211: 3.90 212: 97.90 213:679.29 214: 6.82 215:508.39 216: 46.27 217: 75.80 218:505.65 219:131.95 220:150.30 221:991.70 222:226.19 223:887.35 224:406.60 225:145.89 226:255.15 227: 86.90 228: 52.58 229:170.01 230:118.91 231:153.04 232: 34.27 233: 67.37 234: 79.05 235:130.93 236: 73.25 237:192.22 238: 38.93 239:133.47 240:115.08 241: 77.63 242: 22.53 243: 47.88 244: 29.71 245: 6.11 246: 49.34 247: 7.97 248:132.95 249: 10.49 250:150.93 251:196.26 252:140.35 253:195.21 254:452.50 255:118.96 256:425.97 257: 51.55 258: 20.66 259: 91.34 260: 41.90 261: 16.18 262: 86.78 263:330.20 264: 26.09 265: 32.58 266:136.48 267:159.29 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 10.51 -2.35907 ( 0.19%) -1.51856 ( 99.81%) -1.52020 2 22.82 -1.89982 ( 4.16%) -1.28885 ( 95.84%) -1.31427 3 27.45 -1.79053 ( 8.33%) -1.23414 ( 91.67%) -1.28049 4 32.45 -1.69169 ( 15.06%) -1.18464 ( 84.94%) -1.26101 5 45.04 -1.49797 ( 39.70%) -1.08751 ( 60.30%) -1.25044 6 51.50 -1.41885 ( 52.96%) -1.04777 ( 47.04%) -1.24428 7 56.60 -1.36327 ( 62.15%) -1.01982 ( 37.85%) -1.23326 8 57.45 -1.35445 ( 63.55%) -1.01538 ( 36.45%) -1.23085 9 67.54 -1.25935 ( 76.90%) -0.96747 ( 23.10%) -1.19192 10 76.01 -1.19003 ( 84.23%) -0.93247 ( 15.77%) -1.14940 11 78.42 -1.17173 ( 85.82%) -0.92321 ( 14.18%) -1.13648 12 81.44 -1.14964 ( 87.56%) -0.91203 ( 12.44%) -1.12008 13 87.13 -1.11016 ( 90.22%) -0.89202 ( 9.78%) -1.08882 14 90.45 -1.08835 ( 91.46%) -0.88095 ( 8.54%) -1.07064 15 106.02 -0.99597 ( 95.29%) -0.83389 ( 4.71%) -0.98833 16 115.39 -0.94699 ( 96.59%) -0.80881 ( 3.41%) -0.94228 17 119.84 -0.92516 ( 97.06%) -0.79760 ( 2.94%) -0.92141 18 139.75 -0.83698 ( 98.39%) -0.75205 ( 1.61%) -0.83561 19 143.03 -0.82376 ( 98.53%) -0.74518 ( 1.47%) -0.82260 20 148.02 -0.80425 ( 98.71%) -0.73502 ( 1.29%) -0.80336 21 160.26 -0.75932 ( 99.06%) -0.71150 ( 0.94%) -0.75887 22 162.29 -0.75222 ( 99.11%) -0.70777 ( 0.89%) -0.75183 23 167.09 -0.73584 ( 99.20%) -0.69914 ( 0.80%) -0.73555 24 175.59 -0.70803 ( 99.35%) -0.68442 ( 0.65%) -0.70788 25 177.83 -0.70098 ( 99.38%) -0.68068 ( 0.62%) -0.70086 26 186.60 -0.67421 ( 99.49%) -0.66641 ( 0.51%) -0.67417 27 195.53 -0.64839 ( 99.57%) -0.65256 ( 0.43%) -0.64841 28 213.77 -0.59964 ( 99.70%) -0.62614 ( 0.30%) -0.59972 29 217.44 -0.59043 ( 99.72%) -0.62110 ( 0.28%) -0.59052 30 229.45 -0.56149 ( 99.78%) -0.60518 ( 0.22%) -0.56159 31 231.30 -0.55719 ( 99.78%) -0.60280 ( 0.22%) -0.55729 32 235.80 -0.54692 ( 99.80%) -0.59709 ( 0.20%) -0.54702 33 253.03 -0.50965 ( 99.85%) -0.57619 ( 0.15%) -0.50975 34 262.92 -0.48965 ( 99.87%) -0.56484 ( 0.13%) -0.48975 35 271.67 -0.47273 ( 99.89%) -0.55514 ( 0.11%) -0.47282 36 274.55 -0.46732 ( 99.89%) -0.55202 ( 0.11%) -0.46742 37 286.39 -0.44580 ( 99.91%) -0.53951 ( 0.09%) -0.44589 38 288.67 -0.44178 ( 99.91%) -0.53716 ( 0.09%) -0.44187 39 297.43 -0.42674 ( 99.92%) -0.52830 ( 0.08%) -0.42682 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.395E+18 24888.831 159.818 153.023 ROT 0.510E+08 888.752 2.981 38.250 INT 0.201E+26 25777.583 162.799 191.273 TR 0.188E+29 1481.254 4.968 45.597 TOT 27258.8373 167.7670 236.8701 991.0647 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.434397E-01 0.751714E+00 0.112545E+00 0.639170E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.778472478745 Eh :: ::.................................................:: :: total energy -132.417642026414 Eh :: :: zero point energy 0.708274473437 Eh :: :: G(RRHO) w/o ZPVE -0.069104925767 Eh :: :: G(RRHO) contrib. 0.639169547670 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.417642026414 Eh | | TOTAL ENTHALPY -131.665927830647 Eh | | TOTAL FREE ENERGY -131.778472478745 Eh | | GRADIENT NORM 0.000399400032 Eh/α | | HOMO-LUMO GAP 0.007133159440 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:33.486 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 41.790 sec * cpu-time: 0 d, 0 h, 4 min, 55.791 sec * ratio c/w: 7.078 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.144 sec * cpu-time: 0 d, 0 h, 0 min, 0.863 sec * ratio c/w: 5.990 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 20.069 sec * cpu-time: 0 d, 0 h, 2 min, 7.831 sec * ratio c/w: 6.370 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.401 sec * cpu-time: 0 d, 0 h, 2 min, 45.900 sec * ratio c/w: 7.752 speedup