----------------------------------------------------------- | ===================== | | 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 09:43:59.719 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111211111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111112111111111111222122 # atoms in fragment 1/2: 123 8 fragment masses (1/2) : 828.98 47.06 CMA distance (Bohr) : 4.829 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 305 : : # atomic orbitals 304 : : # shells 188 : : # electrons 323 : : 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 -179.7140201 -0.179714E+03 0.339E-05 0.66 0.0 T 2 -179.7140201 0.132729E-10 0.689E-05 0.66 126.7 T 3 -179.7140201 -0.197531E-10 0.140E-05 0.66 626.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7724829 -21.0203 ... ... ... ... 156 2.0000 -0.3898324 -10.6079 157 2.0000 -0.3854281 -10.4880 158 2.0000 -0.3514967 -9.5647 159 2.0000 -0.3345748 -9.1042 160 2.0000 -0.3261402 -8.8747 161 1.9968 -0.2963381 -8.0638 162 1.0032 -0.2854158 -7.7666 (HOMO) 163 0.0000 -0.2613408 -7.1114 (LUMO) 164 -0.2454839 -6.6800 165 -0.2428269 -6.6077 166 -0.2369466 -6.4476 167 -0.2205012 -6.0001 ... ... ... 304 2.0144475 54.8159 ------------------------------------------------------------- HL-Gap 0.0240750 Eh 0.6551 eV Fermi-level -0.2821276 Eh -7.6771 eV SCC (total) 0 d, 0 h, 0 min, 0.424 sec SCC setup ... 0 min, 0.007 sec ( 1.706%) Dispersion ... 0 min, 0.007 sec ( 1.628%) classical contributions ... 0 min, 0.001 sec ( 0.125%) integral evaluation ... 0 min, 0.030 sec ( 7.164%) iterations ... 0 min, 0.189 sec ( 44.543%) molecular gradient ... 0 min, 0.187 sec ( 44.083%) printout ... 0 min, 0.003 sec ( 0.746%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -177.754819245444 Eh :: :: total w/o Gsasa/hb -177.708250549722 Eh :: :: gradient norm 0.111431480939 Eh/a0 :: :: HOMO-LUMO gap 0.655113135297 eV :: ::.................................................:: :: SCC energy -179.714020134069 Eh :: :: -> isotropic ES 0.302382932717 Eh :: :: -> anisotropic ES 0.021054705783 Eh :: :: -> anisotropic XC 0.088182628705 Eh :: :: -> dispersion -0.171742624803 Eh :: :: -> Gsolv -0.093250691996 Eh :: :: -> Gelec -0.046681996274 Eh :: :: -> Gsasa -0.051092575594 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.949224212867 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000032 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 393 : : ANC micro-cycles 20 : : degrees of freedom 387 : :.................................................: : 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 1.0583468255382531E-002 Lowest eigenvalues of input Hessian 0.010000 0.010197 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010605 0.010633 0.010637 0.010677 0.010759 0.010796 0.010830 0.010852 0.010960 0.011071 Highest eigenvalues 2.004704 2.076013 2.296195 2.412076 2.412702 2.415148 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -179.7140201 -0.179714E+03 0.182E-05 0.66 0.0 T 2 -179.7140201 0.117666E-10 0.484E-05 0.66 180.6 T 3 -179.7140201 -0.161151E-10 0.690E-06 0.66 1266.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.145 sec * total energy : -177.7548192 Eh change 0.5684342E-13 Eh gradient norm : 0.1114315 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4379085 α lambda -0.3014896E-01 maximum displ.: 0.1121719 α in ANC's #78, #2, #261, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -179.8187397 -0.179819E+03 0.390E-01 0.67 0.0 T 2 -179.8136026 0.513711E-02 0.888E-01 0.79 1.0 T 3 -179.8209563 -0.735371E-02 0.142E-01 0.73 1.0 T 4 -179.8206015 0.354882E-03 0.167E-01 0.68 1.0 T 5 -179.8211021 -0.500607E-03 0.137E-01 0.71 1.0 T 6 -179.8212413 -0.139274E-03 0.280E-02 0.71 1.0 T 7 -179.8212536 -0.122582E-04 0.137E-02 0.71 1.0 T 8 -179.8212541 -0.529515E-06 0.916E-03 0.71 1.0 T 9 -179.8212543 -0.169618E-06 0.669E-03 0.71 1.3 T 10 -179.8212551 -0.827357E-06 0.291E-03 0.71 3.0 T 11 -179.8212552 -0.716064E-07 0.130E-03 0.71 6.7 T 12 -179.8212552 -0.301586E-07 0.697E-04 0.71 12.5 T 13 -179.8212552 -0.311303E-08 0.468E-04 0.71 18.7 T SCC iter. ... 0 min, 0.621 sec gradient ... 0 min, 0.146 sec * total energy : -177.7745746 Eh change -0.1975536E-01 Eh gradient norm : 0.0566664 Eh/α predicted -0.1796968E-01 ( -9.04%) displ. norm : 0.6401469 α lambda -0.2280583E-01 maximum displ.: 0.2554910 α in ANC's #50, #78, #51, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -179.9053721 -0.179905E+03 0.650E-01 0.53 0.0 T 2 -179.8869516 0.184205E-01 0.145E+00 0.72 1.0 T 3 -179.9133071 -0.263555E-01 0.326E-01 0.65 1.0 T 4 -179.9141925 -0.885430E-03 0.211E-01 0.60 1.0 T 5 -179.9144240 -0.231483E-03 0.103E-01 0.59 1.0 T 6 -179.9145751 -0.151098E-03 0.492E-02 0.61 1.0 T 7 -179.9146024 -0.273040E-04 0.154E-02 0.61 1.0 T 8 -179.9146062 -0.386232E-05 0.105E-02 0.61 1.0 T 9 -179.9146073 -0.105128E-05 0.432E-03 0.61 2.0 T 10 -179.9146075 -0.186979E-06 0.383E-03 0.61 2.3 T 11 -179.9146077 -0.183536E-06 0.154E-03 0.61 5.7 T 12 -179.9146077 -0.306823E-07 0.937E-04 0.61 9.3 T 13 -179.9146077 -0.176160E-07 0.307E-04 0.61 28.4 T SCC iter. ... 0 min, 0.621 sec gradient ... 0 min, 0.146 sec * total energy : -177.7770586 Eh change -0.2484028E-02 Eh gradient norm : 0.0842279 Eh/α predicted -0.1607569E-01 ( 547.16%) displ. norm : 0.3939542 α lambda -0.1642938E-01 maximum displ.: 0.1717764 α in ANC's #50, #51, #48, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -179.8956509 -0.179896E+03 0.426E-01 0.76 0.0 T 2 -179.8887515 0.689941E-02 0.991E-01 0.67 1.0 T 3 -179.8978210 -0.906950E-02 0.155E-01 0.71 1.0 T 4 -179.8977520 0.689911E-04 0.170E-01 0.73 1.0 T 5 -179.8980106 -0.258624E-03 0.695E-02 0.73 1.0 T 6 -179.8980678 -0.572394E-04 0.229E-02 0.72 1.0 T 7 -179.8980734 -0.561917E-05 0.101E-02 0.72 1.0 T 8 -179.8980746 -0.115032E-05 0.433E-03 0.72 2.0 T 9 -179.8980747 -0.750059E-07 0.285E-03 0.72 3.1 T 10 -179.8980748 -0.878640E-07 0.212E-03 0.72 4.1 T 11 -179.8980748 -0.742654E-07 0.892E-04 0.72 9.8 T 12 -179.8980748 -0.865722E-08 0.371E-04 0.72 23.5 T SCC iter. ... 0 min, 0.574 sec gradient ... 0 min, 0.137 sec * total energy : -177.7851083 Eh change -0.8049713E-02 Eh gradient norm : 0.0246086 Eh/α predicted -0.9489619E-02 ( 17.89%) displ. norm : 0.4253978 α lambda -0.4284302E-02 maximum displ.: 0.1562257 α in ANC's #26, #2, #29, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -179.8753797 -0.179875E+03 0.143E-01 0.68 0.0 T 2 -179.8745094 0.870353E-03 0.288E-01 0.75 1.0 T 3 -179.8757879 -0.127848E-02 0.823E-02 0.71 1.0 T 4 -179.8757875 0.372836E-06 0.850E-02 0.69 1.0 T 5 -179.8757970 -0.948655E-05 0.508E-02 0.70 1.0 T 6 -179.8758510 -0.540179E-04 0.138E-02 0.70 1.0 T 7 -179.8758538 -0.280931E-05 0.487E-03 0.70 1.8 T 8 -179.8758528 0.100458E-05 0.639E-03 0.70 1.4 T 9 -179.8758539 -0.107402E-05 0.238E-03 0.70 3.7 T 10 -179.8758540 -0.846215E-07 0.964E-04 0.70 9.1 T 11 -179.8758539 0.120750E-07 0.786E-04 0.70 11.1 T SCC iter. ... 0 min, 0.530 sec gradient ... 0 min, 0.130 sec * total energy : -177.7878250 Eh change -0.2716679E-02 Eh gradient norm : 0.0205961 Eh/α predicted -0.2529803E-02 ( -6.88%) displ. norm : 0.6136123 α lambda -0.4337541E-02 maximum displ.: 0.2076294 α in ANC's #26, #29, #2, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -179.8755979 -0.179876E+03 0.226E-01 0.62 0.0 T 2 -179.8660313 0.956657E-02 0.726E-01 0.79 1.0 T 3 -179.8771736 -0.111423E-01 0.173E-01 0.71 1.0 T 4 -179.8782424 -0.106877E-02 0.858E-02 0.68 1.0 T 5 -179.8780384 0.203982E-03 0.718E-02 0.66 1.0 T 6 -179.8783220 -0.283553E-03 0.255E-02 0.67 1.0 T 7 -179.8783353 -0.132938E-04 0.963E-03 0.68 1.0 T 8 -179.8783355 -0.200320E-06 0.582E-03 0.67 1.5 T 9 -179.8783363 -0.795135E-06 0.383E-03 0.67 2.3 T 10 -179.8783364 -0.108414E-06 0.243E-03 0.67 3.6 T 11 -179.8783364 -0.758291E-07 0.123E-03 0.67 7.1 T 12 -179.8783365 -0.525049E-07 0.841E-04 0.67 10.4 T 13 -179.8783365 -0.855195E-08 0.429E-04 0.67 20.4 T SCC iter. ... 0 min, 0.621 sec gradient ... 0 min, 0.130 sec * total energy : -177.7913979 Eh change -0.3572852E-02 Eh gradient norm : 0.0224451 Eh/α predicted -0.2985370E-02 ( -16.44%) displ. norm : 0.7244831 α lambda -0.4285045E-02 maximum displ.: 0.2406243 α in ANC's #29, #26, #2, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -179.8842155 -0.179884E+03 0.241E-01 0.62 0.0 T 2 -179.8727658 0.114497E-01 0.793E-01 0.77 1.0 T 3 -179.8856679 -0.129021E-01 0.154E-01 0.70 1.0 T 4 -179.8868011 -0.113318E-02 0.115E-01 0.66 1.0 T 5 -179.8863035 0.497530E-03 0.929E-02 0.65 1.0 T 6 -179.8868662 -0.562634E-03 0.223E-02 0.67 1.0 T 7 -179.8868724 -0.621905E-05 0.121E-02 0.67 1.0 T 8 -179.8868727 -0.344588E-06 0.630E-03 0.67 1.4 T 9 -179.8868734 -0.707432E-06 0.469E-03 0.67 1.9 T 10 -179.8868734 0.569622E-07 0.315E-03 0.67 2.8 T 11 -179.8868736 -0.237986E-06 0.144E-03 0.67 6.1 T 12 -179.8868737 -0.557205E-07 0.116E-03 0.67 7.5 T 13 -179.8868737 -0.156276E-07 0.515E-04 0.67 17.0 T 14 -179.8868737 -0.468955E-08 0.200E-04 0.67 43.7 T SCC iter. ... 0 min, 0.674 sec gradient ... 0 min, 0.095 sec * total energy : -177.7950918 Eh change -0.3693947E-02 Eh gradient norm : 0.0291957 Eh/α predicted -0.3267084E-02 ( -11.56%) displ. norm : 0.7924644 α lambda -0.4421368E-02 maximum displ.: 0.2684351 α in ANC's #2, #29, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -179.8927263 -0.179893E+03 0.290E-01 0.63 0.0 T 2 -179.8755728 0.171535E-01 0.954E-01 0.77 1.0 T 3 -179.8947808 -0.192080E-01 0.198E-01 0.70 1.0 T 4 -179.8962321 -0.145131E-02 0.108E-01 0.67 1.0 T 5 -179.8956943 0.537818E-03 0.100E-01 0.65 1.0 T 6 -179.8962877 -0.593459E-03 0.298E-02 0.67 1.0 T 7 -179.8962945 -0.670644E-05 0.155E-02 0.67 1.0 T 8 -179.8962969 -0.242420E-05 0.810E-03 0.67 1.1 T 9 -179.8962980 -0.111527E-05 0.580E-03 0.67 1.5 T 10 -179.8962980 -0.485859E-07 0.406E-03 0.67 2.1 T 11 -179.8962985 -0.445659E-06 0.181E-03 0.67 4.8 T 12 -179.8962986 -0.834149E-07 0.144E-03 0.67 6.1 T 13 -179.8962986 -0.121728E-07 0.697E-04 0.67 12.5 T 14 -179.8962986 -0.943609E-08 0.216E-04 0.67 40.5 T SCC iter. ... 0 min, 0.575 sec gradient ... 0 min, 0.081 sec * total energy : -177.7990988 Eh change -0.4006976E-02 Eh gradient norm : 0.0318766 Eh/α predicted -0.3599010E-02 ( -10.18%) displ. norm : 0.8006388 α lambda -0.4782225E-02 maximum displ.: 0.2708041 α in ANC's #12, #16, #29, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -179.8985740 -0.179899E+03 0.314E-01 0.66 0.0 T 2 -179.8778819 0.206921E-01 0.103E+00 0.78 1.0 T 3 -179.9009706 -0.230887E-01 0.218E-01 0.72 1.0 T 4 -179.9023461 -0.137557E-02 0.102E-01 0.70 1.0 T 5 -179.9020153 0.330849E-03 0.872E-02 0.68 1.0 T 6 -179.9023907 -0.375430E-03 0.348E-02 0.70 1.0 T 7 -179.9024011 -0.103838E-04 0.144E-02 0.70 1.0 T 8 -179.9024025 -0.143506E-05 0.941E-03 0.70 1.0 T 9 -179.9024042 -0.165829E-05 0.567E-03 0.70 1.5 T 10 -179.9024038 0.346992E-06 0.508E-03 0.70 1.7 T 11 -179.9024049 -0.102217E-05 0.178E-03 0.70 4.9 T 12 -179.9024049 -0.675024E-07 0.152E-03 0.70 5.7 T 13 -179.9024049 -0.133176E-07 0.792E-04 0.70 11.0 T 14 -179.9024050 -0.122144E-07 0.153E-04 0.70 57.2 T SCC iter. ... 0 min, 0.529 sec gradient ... 0 min, 0.086 sec * total energy : -177.8031862 Eh change -0.4087364E-02 Eh gradient norm : 0.0376073 Eh/α predicted -0.3923880E-02 ( -4.00%) displ. norm : 0.7339712 α lambda -0.5634674E-02 maximum displ.: 0.2500894 α in ANC's #12, #2, #23, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -179.9190638 -0.179919E+03 0.200E-01 0.72 0.0 T 2 -179.9184036 0.660190E-03 0.414E-01 0.75 1.0 T 3 -179.9195804 -0.117680E-02 0.834E-02 0.74 1.0 T 4 -179.9195895 -0.908845E-05 0.882E-02 0.73 1.0 T 5 -179.9195783 0.111542E-04 0.573E-02 0.74 1.0 T 6 -179.9196235 -0.451754E-04 0.292E-02 0.74 1.0 T 7 -179.9196316 -0.815076E-05 0.838E-03 0.74 1.0 T 8 -179.9196319 -0.216598E-06 0.778E-03 0.74 1.1 T 9 -179.9196318 0.308994E-07 0.660E-03 0.74 1.3 T 10 -179.9196327 -0.909948E-06 0.137E-03 0.74 6.4 T 11 -179.9196327 0.781162E-07 0.175E-03 0.74 5.0 T 12 -179.9196328 -0.111735E-06 0.790E-04 0.74 11.1 T 13 -179.9196328 -0.208262E-07 0.340E-04 0.74 25.7 T SCC iter. ... 0 min, 0.495 sec gradient ... 0 min, 0.084 sec * total energy : -177.8075562 Eh change -0.4370059E-02 Eh gradient norm : 0.0341029 Eh/α predicted -0.4335081E-02 ( -0.80%) displ. norm : 0.8001387 α lambda -0.7180566E-02 maximum displ.: 0.2509716 α in ANC's #23, #12, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -179.8647758 -0.179865E+03 0.677E-01 0.74 0.0 T 2 -179.6910243 0.173752E+00 0.278E+00 0.90 1.0 T 3 -179.8656175 -0.174593E+00 0.872E-01 0.80 1.0 T 4 -179.8927064 -0.270889E-01 0.204E-01 0.77 1.0 T 5 -179.8963490 -0.364260E-02 0.150E-01 0.75 1.0 T 6 -179.8970262 -0.677209E-03 0.111E-01 0.75 1.0 T 7 -179.8971868 -0.160597E-03 0.461E-02 0.76 1.0 T 8 -179.8972098 -0.230510E-04 0.190E-02 0.75 1.0 T 9 -179.8972206 -0.107494E-04 0.127E-02 0.75 1.0 T 10 -179.8972181 0.248520E-05 0.105E-02 0.75 1.0 T 11 -179.8972210 -0.287075E-05 0.774E-03 0.75 1.1 T 12 -179.8972220 -0.100654E-05 0.199E-03 0.75 4.4 T 13 -179.8972220 0.832785E-09 0.194E-03 0.75 4.5 T 14 -179.8972221 -0.940072E-07 0.985E-04 0.75 8.9 T 15 -179.8972221 -0.302730E-07 0.606E-04 0.75 14.4 T SCC iter. ... 0 min, 0.430 sec gradient ... 0 min, 0.085 sec * total energy : -177.8116882 Eh change -0.4131956E-02 Eh gradient norm : 0.0792104 Eh/α predicted -0.5888871E-02 ( 42.52%) displ. norm : 0.5039429 α lambda -0.6840358E-02 maximum displ.: 0.2033936 α in ANC's #12, #59, #30, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -179.8942407 -0.179894E+03 0.141E-01 0.80 0.0 T 2 -179.8927836 0.145706E-02 0.395E-01 0.79 1.0 T 3 -179.8948874 -0.210378E-02 0.758E-02 0.80 1.0 T 4 -179.8949042 -0.168650E-04 0.845E-02 0.80 1.0 T 5 -179.8949274 -0.231916E-04 0.591E-02 0.80 1.0 T 6 -179.8949845 -0.570995E-04 0.329E-02 0.80 1.0 T 7 -179.8949895 -0.494945E-05 0.133E-02 0.80 1.0 T 8 -179.8949912 -0.171546E-05 0.109E-02 0.80 1.0 T 9 -179.8949940 -0.276275E-05 0.427E-03 0.80 2.0 T 10 -179.8949942 -0.213700E-06 0.298E-03 0.80 2.9 T 11 -179.8949944 -0.218809E-06 0.196E-03 0.80 4.5 T 12 -179.8949944 -0.457462E-08 0.124E-03 0.80 7.0 T 13 -179.8949944 -0.172040E-07 0.772E-04 0.80 11.3 T 14 -179.8949944 -0.147304E-07 0.447E-04 0.80 19.6 T SCC iter. ... 0 min, 0.419 sec gradient ... 0 min, 0.086 sec * total energy : -177.8160156 Eh change -0.4327403E-02 Eh gradient norm : 0.0502364 Eh/α predicted -0.4288770E-02 ( -0.89%) displ. norm : 0.4028584 α lambda -0.6252984E-02 maximum displ.: 0.1376744 α in ANC's #18, #12, #39, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -179.9041467 -0.179904E+03 0.159E-01 0.80 0.0 T 2 -179.9015099 0.263684E-02 0.406E-01 0.80 1.0 T 3 -179.9046831 -0.317324E-02 0.118E-01 0.80 1.0 T 4 -179.9047620 -0.788889E-04 0.588E-02 0.80 1.0 T 5 -179.9047635 -0.144989E-05 0.291E-02 0.80 1.0 T 6 -179.9047697 -0.623939E-05 0.259E-02 0.80 1.0 T 7 -179.9047771 -0.735605E-05 0.104E-02 0.80 1.0 T 8 -179.9047782 -0.115265E-05 0.612E-03 0.80 1.4 T 9 -179.9047799 -0.166864E-05 0.291E-03 0.80 3.0 T 10 -179.9047799 -0.415287E-07 0.234E-03 0.80 3.7 T 11 -179.9047802 -0.226619E-06 0.962E-04 0.80 9.1 T 12 -179.9047802 -0.111120E-08 0.413E-04 0.80 21.2 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.079 sec * total energy : -177.8196112 Eh change -0.3595644E-02 Eh gradient norm : 0.0283777 Eh/α predicted -0.3633907E-02 ( 1.06%) displ. norm : 0.7052462 α lambda -0.6563307E-02 maximum displ.: 0.2206618 α in ANC's #12, #30, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -179.8881467 -0.179888E+03 0.359E-01 0.81 0.0 T 2 -179.8261032 0.620435E-01 0.154E+00 0.85 1.0 T 3 -179.8893745 -0.632713E-01 0.338E-01 0.82 1.0 T 4 -179.8973480 -0.797348E-02 0.126E-01 0.81 1.0 T 5 -179.8967394 0.608614E-03 0.116E-01 0.81 1.0 T 6 -179.8974572 -0.717848E-03 0.451E-02 0.81 1.0 T 7 -179.8975133 -0.560967E-04 0.330E-02 0.81 1.0 T 8 -179.8975249 -0.116212E-04 0.112E-02 0.81 1.0 T 9 -179.8975278 -0.283239E-05 0.912E-03 0.81 1.0 T 10 -179.8975268 0.954601E-06 0.753E-03 0.81 1.2 T 11 -179.8975287 -0.186782E-05 0.521E-03 0.81 1.7 T 12 -179.8975292 -0.528257E-06 0.128E-03 0.81 6.8 T 13 -179.8975292 -0.939110E-08 0.120E-03 0.81 7.3 T 14 -179.8975293 -0.292534E-07 0.504E-04 0.81 17.3 T 15 -179.8975293 -0.519512E-08 0.280E-04 0.81 31.2 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.080 sec * total energy : -177.8236244 Eh change -0.4013167E-02 Eh gradient norm : 0.0347473 Eh/α predicted -0.4913869E-02 ( 22.44%) displ. norm : 0.5071652 α lambda -0.3570259E-02 maximum displ.: 0.2028647 α in ANC's #12, #2, #16, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -179.9029496 -0.179903E+03 0.170E-01 0.84 0.0 T 2 -179.8952797 0.766990E-02 0.637E-01 0.83 1.0 T 3 -179.9036818 -0.840215E-02 0.826E-02 0.84 1.0 T 4 -179.9038259 -0.144029E-03 0.637E-02 0.84 1.0 T 5 -179.9039647 -0.138837E-03 0.456E-02 0.84 1.0 T 6 -179.9039716 -0.684342E-05 0.140E-02 0.84 1.0 T 7 -179.9039710 0.512173E-06 0.115E-02 0.84 1.0 T 8 -179.9039752 -0.411179E-05 0.818E-03 0.84 1.1 T 9 -179.9039773 -0.213512E-05 0.382E-03 0.84 2.3 T 10 -179.9039777 -0.397490E-06 0.296E-03 0.84 3.0 T 11 -179.9039777 -0.266333E-07 0.134E-03 0.84 6.5 T 12 -179.9039778 -0.859162E-07 0.766E-04 0.84 11.4 T 13 -179.9039778 -0.100138E-07 0.372E-04 0.84 23.5 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.079 sec * total energy : -177.8258762 Eh change -0.2251758E-02 Eh gradient norm : 0.0282372 Eh/α predicted -0.2244298E-02 ( -0.33%) displ. norm : 0.5553840 α lambda -0.3750589E-02 maximum displ.: 0.1946867 α in ANC's #18, #4, #31, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -179.9139993 -0.179914E+03 0.306E-01 0.85 0.0 T 2 -179.8647999 0.491993E-01 0.120E+00 0.89 1.0 T 3 -179.9180066 -0.532067E-01 0.159E-01 0.84 1.0 T 4 -179.9201216 -0.211497E-02 0.792E-02 0.84 1.0 T 5 -179.9199721 0.149468E-03 0.694E-02 0.84 1.0 T 6 -179.9201940 -0.221876E-03 0.167E-02 0.84 1.0 T 7 -179.9202038 -0.983642E-05 0.186E-02 0.84 1.0 T 8 -179.9202064 -0.256831E-05 0.627E-03 0.84 1.4 T 9 -179.9202075 -0.110596E-05 0.428E-03 0.84 2.0 T 10 -179.9202077 -0.169053E-06 0.419E-03 0.84 2.1 T 11 -179.9202078 -0.157937E-06 0.286E-03 0.84 3.1 T 12 -179.9202081 -0.234045E-06 0.909E-04 0.84 9.6 T 13 -179.9202081 0.116948E-07 0.801E-04 0.84 10.9 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.086 sec * total energy : -177.8273873 Eh change -0.1511106E-02 Eh gradient norm : 0.0283476 Eh/α predicted -0.2453732E-02 ( 62.38%) displ. norm : 0.5387355 α lambda -0.2803281E-02 maximum displ.: 0.2550098 α in ANC's #2, #12, #24, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -179.9012758 -0.179901E+03 0.247E-01 0.86 0.0 T 2 -179.8647180 0.365578E-01 0.103E+00 0.86 1.0 T 3 -179.9021283 -0.374103E-01 0.248E-01 0.85 1.0 T 4 -179.9064723 -0.434402E-02 0.740E-02 0.85 1.0 T 5 -179.9062157 0.256644E-03 0.766E-02 0.85 1.0 T 6 -179.9065752 -0.359494E-03 0.284E-02 0.85 1.0 T 7 -179.9065973 -0.221379E-04 0.191E-02 0.85 1.0 T 8 -179.9065991 -0.177569E-05 0.783E-03 0.85 1.1 T 9 -179.9066011 -0.204174E-05 0.527E-03 0.85 1.7 T 10 -179.9066012 -0.103711E-06 0.482E-03 0.85 1.8 T 11 -179.9066017 -0.500557E-06 0.304E-03 0.85 2.9 T 12 -179.9066019 -0.196069E-06 0.107E-03 0.85 8.1 T 13 -179.9066020 -0.272980E-07 0.334E-04 0.85 26.2 T 14 -179.9066020 -0.110569E-08 0.308E-04 0.85 28.4 T SCC iter. ... 0 min, 0.581 sec gradient ... 0 min, 0.086 sec * total energy : -177.8293762 Eh change -0.1988931E-02 Eh gradient norm : 0.0168094 Eh/α predicted -0.1808449E-02 ( -9.07%) displ. norm : 0.5759410 α lambda -0.2715155E-02 maximum displ.: 0.3213223 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -179.9041738 -0.179904E+03 0.125E-01 0.89 0.0 T 2 -179.9036410 0.532721E-03 0.302E-01 0.89 1.0 T 3 -179.9045023 -0.861224E-03 0.626E-02 0.88 1.0 T 4 -179.9045221 -0.198313E-04 0.650E-02 0.89 1.0 T 5 -179.9045433 -0.212523E-04 0.208E-02 0.89 1.0 T 6 -179.9045524 -0.903247E-05 0.173E-02 0.88 1.0 T 7 -179.9045544 -0.205321E-05 0.607E-03 0.88 1.4 T 8 -179.9045549 -0.451282E-06 0.384E-03 0.88 2.3 T 9 -179.9045551 -0.207147E-06 0.229E-03 0.88 3.8 T 10 -179.9045551 -0.573768E-07 0.118E-03 0.88 7.4 T 11 -179.9045551 -0.136311E-08 0.120E-03 0.88 7.3 T 12 -179.9045552 -0.179342E-07 0.538E-04 0.88 16.3 T 13 -179.9045552 -0.253357E-08 0.469E-04 0.88 18.6 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.084 sec * total energy : -177.8310956 Eh change -0.1719392E-02 Eh gradient norm : 0.0365257 Eh/α predicted -0.1807898E-02 ( 5.15%) displ. norm : 0.5771923 α lambda -0.3451762E-02 maximum displ.: 0.1992412 α in ANC's #2, #4, #15, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -179.9119752 -0.179912E+03 0.128E-01 0.90 0.0 T 2 -179.9039178 0.805744E-02 0.431E-01 0.90 1.0 T 3 -179.9127239 -0.880614E-02 0.119E-01 0.91 1.0 T 4 -179.9133361 -0.612229E-03 0.513E-02 0.90 1.0 T 5 -179.9132506 0.855877E-04 0.401E-02 0.90 1.0 T 6 -179.9133472 -0.966284E-04 0.229E-02 0.90 1.0 T 7 -179.9133689 -0.216931E-04 0.740E-03 0.90 1.2 T 8 -179.9133698 -0.904888E-06 0.403E-03 0.90 2.2 T 9 -179.9133698 0.288928E-07 0.367E-03 0.90 2.4 T 10 -179.9133700 -0.196758E-06 0.167E-03 0.90 5.2 T 11 -179.9133700 -0.486666E-07 0.325E-04 0.90 26.9 T 12 -179.9133700 -0.233391E-08 0.240E-04 0.90 36.3 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.083 sec * total energy : -177.8326310 Eh change -0.1535405E-02 Eh gradient norm : 0.0294111 Eh/α predicted -0.2300863E-02 ( 49.85%) displ. norm : 0.5584231 α lambda -0.3785576E-02 maximum displ.: 0.2285365 α in ANC's #2, #4, #31, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -179.9036876 -0.179904E+03 0.102E-01 0.92 0.0 T 2 -179.9035676 0.120061E-03 0.180E-01 0.92 1.0 T 3 -179.9037948 -0.227272E-03 0.558E-02 0.91 1.0 T 4 -179.9037877 0.715513E-05 0.621E-02 0.92 1.0 T 5 -179.9038212 -0.335184E-04 0.243E-02 0.92 1.0 T 6 -179.9038276 -0.639910E-05 0.149E-02 0.92 1.0 T 7 -179.9038309 -0.334133E-05 0.483E-03 0.92 1.8 T 8 -179.9038314 -0.486227E-06 0.319E-03 0.92 2.7 T 9 -179.9038315 -0.100287E-06 0.169E-03 0.92 5.2 T 10 -179.9038315 -0.124195E-07 0.891E-04 0.92 9.8 T 11 -179.9038315 -0.114704E-07 0.537E-04 0.92 16.3 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.078 sec * total energy : -177.8344368 Eh change -0.1805818E-02 Eh gradient norm : 0.0313983 Eh/α predicted -0.2483035E-02 ( 37.50%) displ. norm : 0.3782493 α lambda -0.3626088E-02 maximum displ.: 0.1305899 α in ANC's #2, #4, #40, ... * RMSD in coord.: 0.7316203 α energy gain -0.7961756E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0021204642412143E-002 Lowest eigenvalues of input Hessian 0.010000 0.010019 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010081 0.010156 0.010200 0.010216 0.010292 0.010347 0.010437 0.010529 0.010577 0.010752 Highest eigenvalues 2.119588 2.236320 2.298532 2.454571 2.465835 2.539739 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -179.9151556 -0.179915E+03 0.308E-01 0.91 0.0 T 2 -179.8707723 0.443833E-01 0.117E+00 1.00 1.0 T 3 -179.9191952 -0.484229E-01 0.132E-01 0.93 1.0 T 4 -179.9206382 -0.144304E-02 0.778E-02 0.92 1.0 T 5 -179.9206739 -0.356635E-04 0.664E-02 0.92 1.0 T 6 -179.9208380 -0.164145E-03 0.139E-02 0.92 1.0 T 7 -179.9208418 -0.378077E-05 0.159E-02 0.92 1.0 T 8 -179.9208440 -0.215288E-05 0.547E-03 0.92 1.6 T 9 -179.9208447 -0.756848E-06 0.249E-03 0.92 3.5 T 10 -179.9208450 -0.229617E-06 0.190E-03 0.92 4.6 T 11 -179.9208449 0.357317E-07 0.123E-03 0.92 7.1 T 12 -179.9208450 -0.749746E-07 0.532E-04 0.92 16.4 T 13 -179.9208450 0.125755E-08 0.442E-04 0.92 19.8 T SCC iter. ... 0 min, 0.542 sec gradient ... 0 min, 0.087 sec * total energy : -177.8360480 Eh change -0.1611146E-02 Eh gradient norm : 0.0465164 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2626529 α lambda -0.3210147E-02 maximum displ.: 0.0792942 α in ANC's #37, #31, #25, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -179.9193627 -0.179919E+03 0.184E-01 0.91 0.0 T 2 -179.9109326 0.843004E-02 0.691E-01 0.89 1.0 T 3 -179.9201338 -0.920118E-02 0.841E-02 0.90 1.0 T 4 -179.9203884 -0.254628E-03 0.527E-02 0.90 1.0 T 5 -179.9204513 -0.628656E-04 0.484E-02 0.90 1.0 T 6 -179.9204511 0.219576E-06 0.176E-02 0.91 1.0 T 7 -179.9204624 -0.113269E-04 0.600E-03 0.90 1.5 T 8 -179.9204633 -0.948246E-06 0.333E-03 0.90 2.6 T 9 -179.9204635 -0.157339E-06 0.148E-03 0.90 5.9 T 10 -179.9204635 0.146680E-07 0.107E-03 0.90 8.2 T 11 -179.9204635 -0.362151E-07 0.508E-04 0.90 17.2 T 12 -179.9204635 -0.108392E-08 0.414E-04 0.90 21.1 T SCC iter. ... 0 min, 0.584 sec gradient ... 0 min, 0.086 sec * total energy : -177.8380146 Eh change -0.1966666E-02 Eh gradient norm : 0.0152100 Eh/α predicted -0.1717955E-02 ( -12.65%) displ. norm : 0.4345987 α lambda -0.3161857E-02 maximum displ.: 0.1240466 α in ANC's #37, #39, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -179.9183976 -0.179918E+03 0.198E-01 0.90 0.0 T 2 -179.9155683 0.282927E-02 0.548E-01 0.91 1.0 T 3 -179.9190278 -0.345949E-02 0.580E-02 0.91 1.0 T 4 -179.9190272 0.591271E-06 0.770E-02 0.90 1.0 T 5 -179.9190273 -0.506733E-07 0.427E-02 0.90 1.0 T 6 -179.9190830 -0.557596E-04 0.226E-02 0.90 1.0 T 7 -179.9191091 -0.260444E-04 0.104E-02 0.90 1.0 T 8 -179.9191107 -0.163262E-05 0.362E-03 0.90 2.4 T 9 -179.9191108 -0.363447E-07 0.353E-03 0.90 2.5 T 10 -179.9191109 -0.161985E-06 0.158E-03 0.90 5.5 T 11 -179.9191110 -0.718028E-07 0.847E-04 0.90 10.3 T 12 -179.9191110 0.496385E-08 0.651E-04 0.90 13.4 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.084 sec * total energy : -177.8396262 Eh change -0.1611590E-02 Eh gradient norm : 0.0360601 Eh/α predicted -0.1879565E-02 ( 16.63%) displ. norm : 0.4535436 α lambda -0.2833104E-02 maximum displ.: 0.1203606 α in ANC's #39, #11, #37, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -179.9168743 -0.179917E+03 0.111E-01 0.89 0.0 T 2 -179.9165179 0.356354E-03 0.228E-01 0.89 1.0 T 3 -179.9170365 -0.518589E-03 0.450E-02 0.88 1.0 T 4 -179.9170091 0.274389E-04 0.690E-02 0.89 1.0 T 5 -179.9170221 -0.130529E-04 0.290E-02 0.88 1.0 T 6 -179.9170421 -0.199792E-04 0.210E-02 0.88 1.0 T 7 -179.9170483 -0.625400E-05 0.805E-03 0.88 1.1 T 8 -179.9170496 -0.126468E-05 0.450E-03 0.88 1.9 T 9 -179.9170498 -0.176968E-06 0.323E-03 0.88 2.7 T 10 -179.9170498 -0.175943E-07 0.193E-03 0.88 4.5 T 11 -179.9170499 -0.104670E-06 0.927E-04 0.88 9.4 T 12 -179.9170499 0.141334E-07 0.804E-04 0.88 10.9 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.079 sec * total energy : -177.8420890 Eh change -0.2462837E-02 Eh gradient norm : 0.0367770 Eh/α predicted -0.1707966E-02 ( -30.65%) displ. norm : 0.7042855 α lambda -0.4689045E-02 maximum displ.: 0.1779313 α in ANC's #11, #67, #39, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -179.9103031 -0.179910E+03 0.243E-01 0.90 0.0 T 2 -179.8923365 0.179666E-01 0.732E-01 0.91 1.0 T 3 -179.9127680 -0.204315E-01 0.157E-01 0.88 1.0 T 4 -179.9131356 -0.367614E-03 0.877E-02 0.88 1.0 T 5 -179.9128377 0.297909E-03 0.723E-02 0.89 1.0 T 6 -179.9131626 -0.324869E-03 0.298E-02 0.88 1.0 T 7 -179.9131473 0.153126E-04 0.220E-02 0.88 1.0 T 8 -179.9131706 -0.232966E-04 0.666E-03 0.88 1.3 T 9 -179.9131711 -0.519633E-06 0.519E-03 0.88 1.7 T 10 -179.9131710 0.455328E-07 0.302E-03 0.88 2.9 T 11 -179.9131714 -0.394138E-06 0.246E-03 0.88 3.6 T 12 -179.9131715 -0.759199E-07 0.125E-03 0.88 7.0 T 13 -179.9131716 -0.615015E-07 0.487E-04 0.88 17.9 T 14 -179.9131716 0.642964E-08 0.517E-04 0.88 16.9 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.084 sec * total energy : -177.8450367 Eh change -0.2947674E-02 Eh gradient norm : 0.0335372 Eh/α predicted -0.3507452E-02 ( 18.99%) displ. norm : 0.3522015 α lambda -0.2211854E-02 maximum displ.: 0.1211002 α in ANC's #11, #1, #67, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -179.9219530 -0.179922E+03 0.867E-02 0.89 0.0 T 2 -179.9208882 0.106484E-02 0.195E-01 0.88 1.0 T 3 -179.9222446 -0.135644E-02 0.624E-02 0.88 1.0 T 4 -179.9222342 0.104594E-04 0.579E-02 0.89 1.0 T 5 -179.9222616 -0.274365E-04 0.233E-02 0.89 1.0 T 6 -179.9222773 -0.156933E-04 0.157E-02 0.89 1.0 T 7 -179.9222861 -0.880927E-05 0.938E-03 0.89 1.0 T 8 -179.9222881 -0.197169E-05 0.355E-03 0.89 2.5 T 9 -179.9222881 0.777973E-08 0.284E-03 0.89 3.1 T 10 -179.9222882 -0.148858E-06 0.110E-03 0.89 7.9 T 11 -179.9222882 -0.185437E-07 0.561E-04 0.89 15.6 T 12 -179.9222882 0.590072E-08 0.596E-04 0.89 14.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.079 sec * total energy : -177.8466123 Eh change -0.1575605E-02 Eh gradient norm : 0.0208462 Eh/α predicted -0.1243114E-02 ( -21.10%) displ. norm : 0.5835627 α lambda -0.2765840E-02 maximum displ.: 0.1987398 α in ANC's #11, #1, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -179.9181958 -0.179918E+03 0.138E-01 0.88 0.0 T 2 -179.9174759 0.719819E-03 0.259E-01 0.87 1.0 T 3 -179.9185861 -0.111017E-02 0.889E-02 0.87 1.0 T 4 -179.9186255 -0.393413E-04 0.787E-02 0.88 1.0 T 5 -179.9186605 -0.350635E-04 0.308E-02 0.87 1.0 T 6 -179.9186657 -0.514373E-05 0.245E-02 0.87 1.0 T 7 -179.9186682 -0.249650E-05 0.607E-03 0.87 1.4 T 8 -179.9186685 -0.314455E-06 0.400E-03 0.87 2.2 T 9 -179.9186687 -0.229437E-06 0.272E-03 0.87 3.2 T 10 -179.9186689 -0.201800E-06 0.189E-03 0.87 4.6 T 11 -179.9186690 -0.551721E-07 0.112E-03 0.87 7.8 T 12 -179.9186690 -0.173296E-07 0.495E-04 0.87 17.7 T 13 -179.9186690 -0.581761E-08 0.218E-04 0.87 40.0 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.085 sec * total energy : -177.8484105 Eh change -0.1798159E-02 Eh gradient norm : 0.0225415 Eh/α predicted -0.1853883E-02 ( 3.10%) displ. norm : 0.3990070 α lambda -0.1744353E-02 maximum displ.: 0.1411607 α in ANC's #11, #9, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -179.9272426 -0.179927E+03 0.155E-01 0.88 0.0 T 2 -179.9204128 0.682979E-02 0.517E-01 0.87 1.0 T 3 -179.9280540 -0.764120E-02 0.703E-02 0.87 1.0 T 4 -179.9281731 -0.119157E-03 0.363E-02 0.88 1.0 T 5 -179.9281532 0.198954E-04 0.484E-02 0.87 1.0 T 6 -179.9282172 -0.640036E-04 0.881E-03 0.87 1.0 T 7 -179.9282189 -0.164336E-05 0.657E-03 0.87 1.3 T 8 -179.9282200 -0.114632E-05 0.288E-03 0.88 3.0 T 9 -179.9282200 0.511084E-07 0.233E-03 0.88 3.7 T 10 -179.9282200 -0.598820E-07 0.175E-03 0.88 5.0 T 11 -179.9282201 -0.948222E-07 0.590E-04 0.88 14.8 T 12 -179.9282201 -0.114896E-07 0.245E-04 0.88 35.7 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.083 sec * total energy : -177.8493042 Eh change -0.8937293E-03 Eh gradient norm : 0.0224409 Eh/α predicted -0.1011034E-02 ( 13.13%) displ. norm : 0.3928389 α lambda -0.1306962E-02 maximum displ.: 0.1434505 α in ANC's #11, #9, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -179.9258912 -0.179926E+03 0.977E-02 0.89 0.0 T 2 -179.9231902 0.270105E-02 0.300E-01 0.88 1.0 T 3 -179.9262807 -0.309058E-02 0.566E-02 0.88 1.0 T 4 -179.9263451 -0.644056E-04 0.428E-02 0.88 1.0 T 5 -179.9263157 0.294174E-04 0.281E-02 0.89 1.0 T 6 -179.9263535 -0.378224E-04 0.150E-02 0.88 1.0 T 7 -179.9263555 -0.198709E-05 0.986E-03 0.88 1.0 T 8 -179.9263600 -0.445442E-05 0.261E-03 0.88 3.4 T 9 -179.9263602 -0.173846E-06 0.186E-03 0.88 4.7 T 10 -179.9263602 -0.406861E-07 0.971E-04 0.88 9.0 T 11 -179.9263602 -0.615307E-08 0.869E-04 0.88 10.1 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.084 sec * total energy : -177.8501263 Eh change -0.8220704E-03 Eh gradient norm : 0.0159832 Eh/α predicted -0.7543305E-03 ( -8.24%) displ. norm : 0.3975800 α lambda -0.1376437E-02 maximum displ.: 0.1473641 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -179.9313557 -0.179931E+03 0.902E-02 0.89 0.0 T 2 -179.9308296 0.526138E-03 0.171E-01 0.88 1.0 T 3 -179.9314923 -0.662707E-03 0.540E-02 0.88 1.0 T 4 -179.9314980 -0.576158E-05 0.610E-02 0.88 1.0 T 5 -179.9315032 -0.517871E-05 0.187E-02 0.88 1.0 T 6 -179.9315036 -0.429099E-06 0.175E-02 0.88 1.0 T 7 -179.9315201 -0.164973E-04 0.427E-03 0.88 2.0 T 8 -179.9315201 0.282201E-07 0.296E-03 0.88 2.9 T 9 -179.9315206 -0.468585E-06 0.118E-03 0.88 7.4 T 10 -179.9315206 -0.864412E-08 0.931E-04 0.88 9.4 T 11 -179.9315206 -0.107491E-07 0.379E-04 0.88 23.1 T SCC iter. ... 0 min, 0.536 sec gradient ... 0 min, 0.085 sec * total energy : -177.8509899 Eh change -0.8636579E-03 Eh gradient norm : 0.0177149 Eh/α predicted -0.7970065E-03 ( -7.72%) displ. norm : 0.5621356 α lambda -0.1654129E-02 maximum displ.: 0.2044867 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -179.9235848 -0.179924E+03 0.920E-02 0.86 0.0 T 2 -179.9235565 0.283585E-04 0.125E-01 0.86 1.0 T 3 -179.9236525 -0.960601E-04 0.581E-02 0.86 1.0 T 4 -179.9236284 0.241192E-04 0.712E-02 0.85 1.0 T 5 -179.9236701 -0.417403E-04 0.197E-02 0.86 1.0 T 6 -179.9236754 -0.521635E-05 0.120E-02 0.86 1.0 T 7 -179.9236763 -0.943423E-06 0.329E-03 0.86 2.7 T 8 -179.9236764 -0.819253E-07 0.226E-03 0.86 3.9 T 9 -179.9236765 -0.659201E-07 0.123E-03 0.86 7.1 T 10 -179.9236765 -0.206097E-07 0.114E-03 0.86 7.6 T 11 -179.9236765 -0.370432E-07 0.599E-04 0.86 14.6 T 12 -179.9236765 -0.325059E-08 0.263E-04 0.86 33.2 T SCC iter. ... 0 min, 0.421 sec gradient ... 0 min, 0.086 sec * total energy : -177.8517146 Eh change -0.7246531E-03 Eh gradient norm : 0.0255470 Eh/α predicted -0.1088414E-02 ( 50.20%) displ. norm : 0.3654473 α lambda -0.1763514E-02 maximum displ.: 0.1343227 α in ANC's #9, #11, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -179.9332643 -0.179933E+03 0.100E-01 0.82 0.0 T 2 -179.9331418 0.122558E-03 0.165E-01 0.82 1.0 T 3 -179.9335451 -0.403314E-03 0.712E-02 0.82 1.0 T 4 -179.9335915 -0.463884E-04 0.516E-02 0.82 1.0 T 5 -179.9336036 -0.121838E-04 0.222E-02 0.82 1.0 T 6 -179.9336089 -0.526739E-05 0.176E-02 0.82 1.0 T 7 -179.9336104 -0.150776E-05 0.561E-03 0.82 1.6 T 8 -179.9336106 -0.179463E-06 0.255E-03 0.82 3.4 T 9 -179.9336103 0.265893E-06 0.304E-03 0.82 2.9 T 10 -179.9336108 -0.426170E-06 0.136E-03 0.82 6.4 T 11 -179.9336108 -0.518021E-07 0.614E-04 0.82 14.2 T 12 -179.9336108 0.249449E-08 0.446E-04 0.82 19.6 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.086 sec * total energy : -177.8521762 Eh change -0.4616130E-03 Eh gradient norm : 0.0236732 Eh/α predicted -0.9995248E-03 ( 116.53%) displ. norm : 0.3022074 α lambda -0.1246311E-02 maximum displ.: 0.1068422 α in ANC's #11, #9, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -179.9287621 -0.179929E+03 0.866E-02 0.83 0.0 T 2 -179.9264762 0.228587E-02 0.259E-01 0.82 1.0 T 3 -179.9291020 -0.262584E-02 0.504E-02 0.82 1.0 T 4 -179.9291678 -0.657824E-04 0.440E-02 0.82 1.0 T 5 -179.9291736 -0.579369E-05 0.248E-02 0.83 1.0 T 6 -179.9291910 -0.173896E-04 0.144E-02 0.82 1.0 T 7 -179.9291997 -0.872299E-05 0.866E-03 0.82 1.0 T 8 -179.9292010 -0.128119E-05 0.278E-03 0.82 3.1 T 9 -179.9292011 -0.516762E-07 0.182E-03 0.82 4.8 T 10 -179.9292012 -0.953170E-07 0.877E-04 0.82 10.0 T 11 -179.9292011 0.237941E-07 0.947E-04 0.82 9.2 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.081 sec * total energy : -177.8529115 Eh change -0.7352480E-03 Eh gradient norm : 0.0155772 Eh/α predicted -0.6800691E-03 ( -7.50%) displ. norm : 0.3528907 α lambda -0.1023536E-02 maximum displ.: 0.1286048 α in ANC's #9, #11, #33, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -179.9284716 -0.179928E+03 0.779E-02 0.83 0.0 T 2 -179.9280730 0.398651E-03 0.150E-01 0.83 1.0 T 3 -179.9285540 -0.481036E-03 0.495E-02 0.83 1.0 T 4 -179.9285365 0.175768E-04 0.475E-02 0.83 1.0 T 5 -179.9285749 -0.384185E-04 0.131E-02 0.83 1.0 T 6 -179.9285702 0.472432E-05 0.122E-02 0.83 1.0 T 7 -179.9285768 -0.663064E-05 0.338E-03 0.83 2.6 T 8 -179.9285770 -0.202390E-06 0.208E-03 0.83 4.2 T 9 -179.9285770 -0.118040E-07 0.152E-03 0.83 5.7 T 10 -179.9285770 -0.311219E-07 0.951E-04 0.83 9.2 T 11 -179.9285770 -0.728605E-08 0.477E-04 0.83 18.3 T SCC iter. ... 0 min, 0.286 sec gradient ... 0 min, 0.078 sec * total energy : -177.8533809 Eh change -0.4694417E-03 Eh gradient norm : 0.0138725 Eh/α predicted -0.5755039E-03 ( 22.59%) displ. norm : 0.4383323 α lambda -0.8295791E-03 maximum displ.: 0.1747297 α in ANC's #9, #11, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -179.9274867 -0.179927E+03 0.723E-02 0.82 0.0 T 2 -179.9262996 0.118706E-02 0.199E-01 0.82 1.0 T 3 -179.9276744 -0.137482E-02 0.406E-02 0.82 1.0 T 4 -179.9276760 -0.152480E-05 0.312E-02 0.82 1.0 T 5 -179.9277078 -0.318632E-04 0.242E-02 0.82 1.0 T 6 -179.9277095 -0.162729E-05 0.105E-02 0.82 1.0 T 7 -179.9277110 -0.156741E-05 0.384E-03 0.82 2.3 T 8 -179.9277110 -0.234734E-07 0.211E-03 0.82 4.1 T 9 -179.9277111 -0.616734E-07 0.191E-03 0.82 4.6 T 10 -179.9277113 -0.152330E-06 0.894E-04 0.82 9.8 T 11 -179.9277113 -0.279238E-07 0.627E-04 0.82 13.9 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.079 sec * total energy : -177.8540612 Eh change -0.6802701E-03 Eh gradient norm : 0.0111110 Eh/α predicted -0.4944870E-03 ( -27.31%) displ. norm : 0.5933007 α lambda -0.1174288E-02 maximum displ.: 0.2193477 α in ANC's #9, #11, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -179.9320009 -0.179932E+03 0.107E-01 0.81 0.0 T 2 -179.9300323 0.196861E-02 0.282E-01 0.82 1.0 T 3 -179.9324135 -0.238119E-02 0.650E-02 0.81 1.0 T 4 -179.9324458 -0.323565E-04 0.396E-02 0.81 1.0 T 5 -179.9324575 -0.116843E-04 0.276E-02 0.81 1.0 T 6 -179.9324623 -0.479996E-05 0.184E-02 0.81 1.0 T 7 -179.9324641 -0.180430E-05 0.486E-03 0.81 1.8 T 8 -179.9324638 0.301919E-06 0.322E-03 0.81 2.7 T 9 -179.9324641 -0.321860E-06 0.266E-03 0.81 3.3 T 10 -179.9324644 -0.288770E-06 0.122E-03 0.81 7.2 T 11 -179.9324645 -0.610014E-07 0.820E-04 0.81 10.7 T 12 -179.9324645 -0.764203E-08 0.412E-04 0.81 21.2 T SCC iter. ... 0 min, 0.313 sec gradient ... 0 min, 0.078 sec * total energy : -177.8549246 Eh change -0.8634403E-03 Eh gradient norm : 0.0165382 Eh/α predicted -0.7938277E-03 ( -8.06%) displ. norm : 0.6756698 α lambda -0.1039632E-02 maximum displ.: 0.2551576 α in ANC's #9, #11, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -179.9254130 -0.179925E+03 0.111E-01 0.81 0.0 T 2 -179.9241133 0.129967E-02 0.237E-01 0.81 1.0 T 3 -179.9258900 -0.177669E-02 0.721E-02 0.81 1.0 T 4 -179.9259009 -0.108890E-04 0.593E-02 0.81 1.0 T 5 -179.9259258 -0.248739E-04 0.264E-02 0.81 1.0 T 6 -179.9259330 -0.719822E-05 0.236E-02 0.81 1.0 T 7 -179.9259375 -0.450691E-05 0.554E-03 0.81 1.6 T 8 -179.9259374 0.379240E-07 0.334E-03 0.81 2.6 T 9 -179.9259374 0.668556E-07 0.353E-03 0.81 2.5 T 10 -179.9259381 -0.702729E-06 0.160E-03 0.81 5.5 T 11 -179.9259381 -0.213257E-07 0.136E-03 0.81 6.4 T 12 -179.9259381 -0.254089E-07 0.538E-04 0.81 16.2 T 13 -179.9259381 -0.785585E-08 0.405E-04 0.81 21.6 T SCC iter. ... 0 min, 0.336 sec gradient ... 0 min, 0.078 sec * total energy : -177.8557019 Eh change -0.7773327E-03 Eh gradient norm : 0.0232261 Eh/α predicted -0.7571297E-03 ( -2.60%) displ. norm : 0.6055595 α lambda -0.1429467E-02 maximum displ.: 0.1933226 α in ANC's #9, #11, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -179.9315092 -0.179932E+03 0.101E-01 0.83 0.0 T 2 -179.9304241 0.108501E-02 0.233E-01 0.84 1.0 T 3 -179.9318350 -0.141087E-02 0.544E-02 0.83 1.0 T 4 -179.9318087 0.263297E-04 0.540E-02 0.83 1.0 T 5 -179.9318559 -0.472189E-04 0.206E-02 0.83 1.0 T 6 -179.9318587 -0.282483E-05 0.187E-02 0.83 1.0 T 7 -179.9318641 -0.540037E-05 0.594E-03 0.83 1.5 T 8 -179.9318644 -0.234137E-06 0.293E-03 0.83 3.0 T 9 -179.9318642 0.162753E-06 0.310E-03 0.83 2.8 T 10 -179.9318647 -0.495336E-06 0.184E-03 0.83 4.8 T 11 -179.9318648 -0.625453E-07 0.117E-03 0.83 7.5 T 12 -179.9318648 -0.377327E-09 0.607E-04 0.83 14.4 T 13 -179.9318648 -0.221041E-07 0.296E-04 0.83 29.5 T SCC iter. ... 0 min, 0.338 sec gradient ... 0 min, 0.078 sec * total energy : -177.8567783 Eh change -0.1076369E-02 Eh gradient norm : 0.0207554 Eh/α predicted -0.9768292E-03 ( -9.25%) displ. norm : 0.6580440 α lambda -0.2065548E-02 maximum displ.: 0.2013289 α in ANC's #9, #11, #35, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -179.9290211 -0.179929E+03 0.121E-01 0.86 0.0 T 2 -179.9279160 0.110512E-02 0.249E-01 0.87 1.0 T 3 -179.9293586 -0.144260E-02 0.694E-02 0.87 1.0 T 4 -179.9292614 0.971822E-04 0.766E-02 0.86 1.0 T 5 -179.9293780 -0.116579E-03 0.235E-02 0.86 1.0 T 6 -179.9293728 0.515854E-05 0.222E-02 0.87 1.0 T 7 -179.9293922 -0.194095E-04 0.860E-03 0.87 1.0 T 8 -179.9293927 -0.488471E-06 0.336E-03 0.87 2.6 T 9 -179.9293924 0.313292E-06 0.372E-03 0.87 2.4 T 10 -179.9293931 -0.689707E-06 0.248E-03 0.87 3.5 T 11 -179.9293932 -0.114754E-06 0.865E-04 0.87 10.1 T 12 -179.9293932 -0.375346E-08 0.752E-04 0.87 11.6 T SCC iter. ... 0 min, 0.277 sec gradient ... 0 min, 0.083 sec * total energy : -177.8578839 Eh change -0.1105573E-02 Eh gradient norm : 0.0303344 Eh/α predicted -0.1479995E-02 ( 33.87%) displ. norm : 0.4708703 α lambda -0.1912005E-02 maximum displ.: 0.1522925 α in ANC's #11, #9, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -179.9329912 -0.179933E+03 0.959E-02 0.89 0.0 T 2 -179.9327178 0.273379E-03 0.172E-01 0.89 1.0 T 3 -179.9332515 -0.533692E-03 0.548E-02 0.89 1.0 T 4 -179.9332568 -0.526237E-05 0.653E-02 0.89 1.0 T 5 -179.9332779 -0.211144E-04 0.188E-02 0.89 1.0 T 6 -179.9332884 -0.105568E-04 0.160E-02 0.89 1.0 T 7 -179.9332910 -0.260282E-05 0.586E-03 0.89 1.5 T 8 -179.9332914 -0.396865E-06 0.284E-03 0.89 3.1 T 9 -179.9332916 -0.178039E-06 0.209E-03 0.89 4.2 T 10 -179.9332917 -0.791769E-07 0.169E-03 0.89 5.2 T 11 -179.9332917 -0.274086E-07 0.131E-03 0.89 6.6 T 12 -179.9332918 -0.410014E-07 0.616E-04 0.89 14.2 T 13 -179.9332918 -0.315904E-08 0.301E-04 0.89 29.0 T SCC iter. ... 0 min, 0.377 sec gradient ... 0 min, 0.079 sec * total energy : -177.8591624 Eh change -0.1278511E-02 Eh gradient norm : 0.0233323 Eh/α predicted -0.1167969E-02 ( -8.65%) displ. norm : 0.5603063 α lambda -0.2033336E-02 maximum displ.: 0.1752773 α in ANC's #11, #9, #35, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -179.9363994 -0.179936E+03 0.107E-01 0.92 0.0 T 2 -179.9349479 0.145146E-02 0.251E-01 0.92 1.0 T 3 -179.9367086 -0.176063E-02 0.554E-02 0.91 1.0 T 4 -179.9366298 0.787243E-04 0.700E-02 0.92 1.0 T 5 -179.9367074 -0.775502E-04 0.253E-02 0.92 1.0 T 6 -179.9367152 -0.780723E-05 0.177E-02 0.92 1.0 T 7 -179.9367331 -0.178511E-04 0.510E-03 0.92 1.7 T 8 -179.9367339 -0.812058E-06 0.309E-03 0.92 2.8 T 9 -179.9367339 -0.321022E-07 0.140E-03 0.92 6.3 T 10 -179.9367339 -0.453136E-07 0.111E-03 0.92 7.9 T 11 -179.9367340 -0.838116E-08 0.644E-04 0.92 13.6 T 12 -179.9367340 -0.506594E-08 0.306E-04 0.92 28.5 T SCC iter. ... 0 min, 0.451 sec gradient ... 0 min, 0.078 sec * total energy : -177.8602328 Eh change -0.1070386E-02 Eh gradient norm : 0.0248369 Eh/α predicted -0.1335851E-02 ( 24.80%) displ. norm : 0.4370810 α lambda -0.1416985E-02 maximum displ.: 0.1500105 α in ANC's #11, #9, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -179.9332506 -0.179933E+03 0.614E-02 0.92 0.0 T 2 -179.9332607 -0.101533E-04 0.798E-02 0.92 1.0 T 3 -179.9333083 -0.475910E-04 0.367E-02 0.92 1.0 T 4 -179.9332960 0.123329E-04 0.331E-02 0.92 1.0 T 5 -179.9333072 -0.111936E-04 0.222E-02 0.92 1.0 T 6 -179.9333145 -0.729582E-05 0.792E-03 0.92 1.1 T 7 -179.9333150 -0.545765E-06 0.329E-03 0.92 2.7 T 8 -179.9333151 -0.775486E-07 0.246E-03 0.92 3.5 T 9 -179.9333152 -0.139024E-06 0.140E-03 0.92 6.2 T 10 -179.9333153 -0.246808E-07 0.940E-04 0.92 9.3 T 11 -179.9333153 -0.159450E-07 0.564E-04 0.92 15.5 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.080 sec * total energy : -177.8611911 Eh change -0.9583132E-03 Eh gradient norm : 0.0157648 Eh/α predicted -0.8438438E-03 ( -11.94%) displ. norm : 0.3651852 α lambda -0.1366004E-02 maximum displ.: 0.1101354 α in ANC's #19, #8, #13, ... * RMSD in coord.: 0.6957990 α energy gain -0.2675429E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0093988978195035E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010143 0.010170 0.010194 0.010271 0.010292 0.010321 0.010395 0.010525 0.010630 0.010659 0.010758 Highest eigenvalues 2.159294 2.228180 2.311562 2.413005 2.477157 2.523148 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -179.9537819 -0.179954E+03 0.121E-01 0.94 0.0 T 2 -179.9470860 0.669586E-02 0.483E-01 0.93 1.0 T 3 -179.9542272 -0.714124E-02 0.852E-02 0.93 1.0 T 4 -179.9548190 -0.591805E-03 0.434E-02 0.93 1.0 T 5 -179.9548202 -0.111244E-05 0.388E-02 0.93 1.0 T 6 -179.9548698 -0.496469E-04 0.845E-03 0.93 1.0 T 7 -179.9548712 -0.140408E-05 0.391E-03 0.93 2.2 T 8 -179.9548717 -0.458610E-06 0.307E-03 0.93 2.8 T 9 -179.9548717 -0.474978E-07 0.136E-03 0.93 6.4 T 10 -179.9548717 -0.841857E-08 0.105E-03 0.93 8.3 T 11 -179.9548717 -0.201546E-07 0.658E-04 0.93 13.3 T 12 -179.9548717 -0.394172E-08 0.253E-04 0.93 34.5 T SCC iter. ... 0 min, 0.374 sec gradient ... 0 min, 0.079 sec * total energy : -177.8610707 Eh change 0.1204376E-03 Eh gradient norm : 0.0323464 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1854024 α lambda -0.1936752E-02 maximum displ.: 0.0597580 α in ANC's #39, #22, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -179.9422814 -0.179942E+03 0.919E-02 0.93 0.0 T 2 -179.9383848 0.389661E-02 0.341E-01 0.94 1.0 T 3 -179.9426439 -0.425913E-02 0.600E-02 0.93 1.0 T 4 -179.9429170 -0.273116E-03 0.280E-02 0.93 1.0 T 5 -179.9428969 0.201293E-04 0.250E-02 0.93 1.0 T 6 -179.9429240 -0.270981E-04 0.776E-03 0.93 1.1 T 7 -179.9429248 -0.795088E-06 0.560E-03 0.93 1.6 T 8 -179.9429252 -0.439937E-06 0.292E-03 0.93 3.0 T 9 -179.9429256 -0.328247E-06 0.140E-03 0.93 6.2 T 10 -179.9429256 -0.187049E-07 0.123E-03 0.93 7.1 T 11 -179.9429256 -0.168145E-07 0.938E-04 0.93 9.3 T 12 -179.9429256 -0.231487E-07 0.297E-04 0.93 29.4 T SCC iter. ... 0 min, 0.401 sec gradient ... 0 min, 0.085 sec * total energy : -177.8622035 Eh change -0.1132863E-02 Eh gradient norm : 0.0090205 Eh/α predicted -0.1001701E-02 ( -11.58%) displ. norm : 0.2659466 α lambda -0.1049591E-02 maximum displ.: 0.0825684 α in ANC's #9, #42, #20, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -179.9348835 -0.179935E+03 0.578E-02 0.94 0.0 T 2 -179.9345980 0.285530E-03 0.878E-02 0.94 1.0 T 3 -179.9350022 -0.404249E-03 0.607E-02 0.94 1.0 T 4 -179.9350401 -0.378349E-04 0.283E-02 0.93 1.0 T 5 -179.9350470 -0.692803E-05 0.200E-02 0.94 1.0 T 6 -179.9350520 -0.505785E-05 0.943E-03 0.94 1.0 T 7 -179.9350533 -0.126513E-05 0.437E-03 0.94 2.0 T 8 -179.9350538 -0.438408E-06 0.330E-03 0.93 2.7 T 9 -179.9350540 -0.266943E-06 0.145E-03 0.94 6.0 T 10 -179.9350540 0.418228E-07 0.150E-03 0.94 5.8 T 11 -179.9350541 -0.100792E-06 0.673E-04 0.94 13.0 T 12 -179.9350541 0.548067E-08 0.556E-04 0.94 15.7 T SCC iter. ... 0 min, 0.398 sec gradient ... 0 min, 0.079 sec * total energy : -177.8625785 Eh change -0.3750271E-03 Eh gradient norm : 0.0138906 Eh/α predicted -0.5619138E-03 ( 49.83%) displ. norm : 0.1468189 α lambda -0.5009752E-03 maximum displ.: 0.0569190 α in ANC's #17, #11, #18, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -179.9366948 -0.179937E+03 0.533E-02 0.93 0.0 T 2 -179.9354833 0.121143E-02 0.184E-01 0.93 1.0 T 3 -179.9368507 -0.136735E-02 0.325E-02 0.93 1.0 T 4 -179.9369363 -0.856047E-04 0.190E-02 0.93 1.0 T 5 -179.9369457 -0.938970E-05 0.127E-02 0.93 1.0 T 6 -179.9369479 -0.227234E-05 0.613E-03 0.93 1.4 T 7 -179.9369484 -0.429638E-06 0.355E-03 0.93 2.5 T 8 -179.9369486 -0.229401E-06 0.225E-03 0.93 3.9 T 9 -179.9369488 -0.215294E-06 0.937E-04 0.93 9.3 T 10 -179.9369488 -0.190637E-07 0.639E-04 0.93 13.7 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.089 sec * total energy : -177.8629164 Eh change -0.3378747E-03 Eh gradient norm : 0.0082284 Eh/α predicted -0.2558873E-03 ( -24.27%) displ. norm : 0.2715848 α lambda -0.5306381E-03 maximum displ.: 0.1258947 α in ANC's #17, #11, #9, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -179.9408035 -0.179941E+03 0.586E-02 0.93 0.0 T 2 -179.9398504 0.953051E-03 0.179E-01 0.94 1.0 T 3 -179.9409171 -0.106663E-02 0.318E-02 0.93 1.0 T 4 -179.9409397 -0.226531E-04 0.321E-02 0.93 1.0 T 5 -179.9409326 0.711125E-05 0.230E-02 0.93 1.0 T 6 -179.9409624 -0.297987E-04 0.601E-03 0.93 1.5 T 7 -179.9409635 -0.114034E-05 0.366E-03 0.93 2.4 T 8 -179.9409637 -0.138226E-06 0.145E-03 0.93 6.0 T 9 -179.9409638 -0.819864E-07 0.714E-04 0.93 12.2 T 10 -179.9409638 -0.705003E-08 0.358E-04 0.93 24.4 T SCC iter. ... 0 min, 0.327 sec gradient ... 0 min, 0.085 sec * total energy : -177.8632718 Eh change -0.3553714E-03 Eh gradient norm : 0.0057309 Eh/α predicted -0.2848887E-03 ( -19.83%) displ. norm : 0.3987796 α lambda -0.4833342E-03 maximum displ.: 0.1768857 α in ANC's #17, #11, #9, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -179.9418672 -0.179942E+03 0.575E-02 0.94 0.0 T 2 -179.9417479 0.119264E-03 0.102E-01 0.94 1.0 T 3 -179.9419021 -0.154168E-03 0.353E-02 0.94 1.0 T 4 -179.9418964 0.568458E-05 0.325E-02 0.94 1.0 T 5 -179.9419089 -0.124833E-04 0.105E-02 0.94 1.0 T 6 -179.9419101 -0.119479E-05 0.404E-03 0.94 2.2 T 7 -179.9419107 -0.651054E-06 0.225E-03 0.94 3.9 T 8 -179.9419108 -0.762098E-07 0.120E-03 0.94 7.3 T 9 -179.9419108 -0.196986E-07 0.925E-04 0.94 9.4 T 10 -179.9419108 -0.563972E-08 0.497E-04 0.94 17.6 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.078 sec * total energy : -177.8636354 Eh change -0.3635873E-03 Eh gradient norm : 0.0084844 Eh/α predicted -0.2801052E-03 ( -22.96%) displ. norm : 0.5291938 α lambda -0.5640089E-03 maximum displ.: 0.2353586 α in ANC's #17, #11, #9, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -179.9408376 -0.179941E+03 0.763E-02 0.95 0.0 T 2 -179.9403468 0.490775E-03 0.138E-01 0.94 1.0 T 3 -179.9409460 -0.599208E-03 0.578E-02 0.95 1.0 T 4 -179.9409015 0.445258E-04 0.433E-02 0.95 1.0 T 5 -179.9409597 -0.581917E-04 0.206E-02 0.95 1.0 T 6 -179.9409650 -0.533458E-05 0.837E-03 0.95 1.0 T 7 -179.9409656 -0.620942E-06 0.309E-03 0.95 2.8 T 8 -179.9409657 -0.247039E-07 0.249E-03 0.95 3.5 T 9 -179.9409658 -0.152548E-06 0.161E-03 0.95 5.4 T 10 -179.9409658 -0.282947E-07 0.603E-04 0.95 14.5 T 11 -179.9409658 -0.194137E-08 0.725E-04 0.95 12.1 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.078 sec * total energy : -177.8640338 Eh change -0.3983916E-03 Eh gradient norm : 0.0097924 Eh/α predicted -0.3609802E-03 ( -9.39%) displ. norm : 0.5243648 α lambda -0.6091776E-03 maximum displ.: 0.2210715 α in ANC's #17, #11, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -179.9398128 -0.179940E+03 0.930E-02 0.97 0.0 T 2 -179.9372521 0.256074E-02 0.272E-01 0.96 1.0 T 3 -179.9401171 -0.286502E-02 0.510E-02 0.97 1.0 T 4 -179.9401413 -0.241379E-04 0.574E-02 0.97 1.0 T 5 -179.9402129 -0.716591E-04 0.469E-02 0.97 1.0 T 6 -179.9402915 -0.785941E-04 0.772E-03 0.97 1.1 T 7 -179.9402955 -0.403756E-05 0.456E-03 0.97 1.9 T 8 -179.9402958 -0.301734E-06 0.274E-03 0.97 3.2 T 9 -179.9402960 -0.164436E-06 0.181E-03 0.97 4.8 T 10 -179.9402960 0.565032E-08 0.114E-03 0.97 7.6 T 11 -179.9402961 -0.454640E-07 0.574E-04 0.97 15.2 T 12 -179.9402961 -0.119829E-08 0.431E-04 0.97 20.2 T SCC iter. ... 0 min, 0.310 sec gradient ... 0 min, 0.078 sec * total energy : -177.8644488 Eh change -0.4149908E-03 Eh gradient norm : 0.0100842 Eh/α predicted -0.3883383E-03 ( -6.42%) displ. norm : 0.4766474 α lambda -0.5780352E-03 maximum displ.: 0.1780498 α in ANC's #17, #11, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -179.9418978 -0.179942E+03 0.116E-01 1.00 0.0 T 2 -179.9363663 0.553145E-02 0.436E-01 0.98 1.0 T 3 -179.9423206 -0.595431E-02 0.676E-02 0.99 1.0 T 4 -179.9426868 -0.366147E-03 0.434E-02 1.00 1.0 T 5 -179.9427749 -0.881157E-04 0.390E-02 1.00 1.0 T 6 -179.9427826 -0.773409E-05 0.824E-03 1.00 1.1 T 7 -179.9427868 -0.410688E-05 0.529E-03 1.00 1.7 T 8 -179.9427875 -0.732203E-06 0.275E-03 1.00 3.2 T 9 -179.9427876 -0.874913E-07 0.149E-03 1.00 5.9 T 10 -179.9427876 -0.145255E-07 0.121E-03 1.00 7.2 T 11 -179.9427876 -0.453073E-07 0.493E-04 1.00 17.7 T 12 -179.9427876 -0.406601E-08 0.305E-04 1.00 28.6 T SCC iter. ... 0 min, 0.283 sec gradient ... 0 min, 0.089 sec * total energy : -177.8648652 Eh change -0.4164587E-03 Eh gradient norm : 0.0103347 Eh/α predicted -0.3546805E-03 ( -14.83%) displ. norm : 0.5033147 α lambda -0.5764523E-03 maximum displ.: 0.1854181 α in ANC's #11, #17, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -179.9409952 -0.179941E+03 0.116E-01 1.02 0.0 T 2 -179.9370855 0.390965E-02 0.403E-01 0.99 1.0 T 3 -179.9414769 -0.439135E-02 0.527E-02 1.01 1.0 T 4 -179.9415846 -0.107713E-03 0.466E-02 1.01 1.0 T 5 -179.9416796 -0.949805E-04 0.424E-02 1.01 1.0 T 6 -179.9417085 -0.289119E-04 0.117E-02 1.01 1.0 T 7 -179.9417160 -0.754031E-05 0.567E-03 1.01 1.5 T 8 -179.9417170 -0.991672E-06 0.316E-03 1.01 2.8 T 9 -179.9417172 -0.172754E-06 0.178E-03 1.01 4.9 T 10 -179.9417173 -0.555669E-07 0.879E-04 1.01 9.9 T 11 -179.9417173 -0.180006E-07 0.513E-04 1.01 17.0 T SCC iter. ... 0 min, 0.418 sec gradient ... 0 min, 0.087 sec * total energy : -177.8652925 Eh change -0.4273168E-03 Eh gradient norm : 0.0083939 Eh/α predicted -0.3612473E-03 ( -15.46%) displ. norm : 0.4899399 α lambda -0.4698964E-03 maximum displ.: 0.1859773 α in ANC's #11, #17, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -179.9409967 -0.179941E+03 0.999E-02 1.04 0.0 T 2 -179.9382000 0.279669E-02 0.343E-01 1.01 1.0 T 3 -179.9413565 -0.315656E-02 0.450E-02 1.03 1.0 T 4 -179.9414062 -0.496504E-04 0.461E-02 1.03 1.0 T 5 -179.9415100 -0.103779E-03 0.369E-02 1.03 1.0 T 6 -179.9415101 -0.147308E-06 0.137E-02 1.03 1.0 T 7 -179.9415234 -0.132947E-04 0.529E-03 1.03 1.7 T 8 -179.9415243 -0.886206E-06 0.257E-03 1.03 3.4 T 9 -179.9415244 -0.106321E-06 0.130E-03 1.03 6.7 T 10 -179.9415244 -0.212417E-07 0.623E-04 1.03 14.0 T 11 -179.9415244 -0.849886E-08 0.370E-04 1.03 23.6 T SCC iter. ... 0 min, 0.415 sec gradient ... 0 min, 0.080 sec * total energy : -177.8656274 Eh change -0.3348805E-03 Eh gradient norm : 0.0062958 Eh/α predicted -0.2913460E-03 ( -13.00%) displ. norm : 0.5227666 α lambda -0.3430608E-03 maximum displ.: 0.1984277 α in ANC's #11, #8, #17, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -179.9381353 -0.179938E+03 0.719E-02 1.05 0.0 T 2 -179.9374053 0.729982E-03 0.179E-01 1.03 1.0 T 3 -179.9382932 -0.887890E-03 0.417E-02 1.04 1.0 T 4 -179.9382789 0.143379E-04 0.331E-02 1.04 1.0 T 5 -179.9383015 -0.226719E-04 0.324E-02 1.04 1.0 T 6 -179.9383181 -0.165118E-04 0.898E-03 1.04 1.0 T 7 -179.9383206 -0.256422E-05 0.397E-03 1.04 2.2 T 8 -179.9383209 -0.291452E-06 0.247E-03 1.04 3.5 T 9 -179.9383212 -0.247028E-06 0.131E-03 1.04 6.7 T 10 -179.9383212 -0.498815E-08 0.681E-04 1.04 12.8 T 11 -179.9383212 -0.153313E-07 0.356E-04 1.04 24.6 T SCC iter. ... 0 min, 0.378 sec gradient ... 0 min, 0.084 sec * total energy : -177.8658851 Eh change -0.2576349E-03 Eh gradient norm : 0.0077383 Eh/α predicted -0.2184080E-03 ( -15.23%) displ. norm : 0.4743963 α lambda -0.5013348E-03 maximum displ.: 0.1613256 α in ANC's #8, #11, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -179.9464831 -0.179946E+03 0.523E-02 1.05 0.0 T 2 -179.9464433 0.397946E-04 0.668E-02 1.05 1.0 T 3 -179.9465381 -0.948089E-04 0.431E-02 1.05 1.0 T 4 -179.9465399 -0.180380E-05 0.325E-02 1.04 1.0 T 5 -179.9465440 -0.413186E-05 0.237E-02 1.05 1.0 T 6 -179.9465520 -0.796682E-05 0.106E-02 1.05 1.0 T 7 -179.9465558 -0.377268E-05 0.342E-03 1.05 2.6 T 8 -179.9465559 -0.111571E-06 0.191E-03 1.05 4.6 T 9 -179.9465560 -0.126673E-06 0.853E-04 1.05 10.2 T 10 -179.9465560 -0.501956E-08 0.704E-04 1.05 12.4 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.089 sec * total energy : -177.8661004 Eh change -0.2153221E-03 Eh gradient norm : 0.0127841 Eh/α predicted -0.3070825E-03 ( 42.62%) displ. norm : 0.5156703 α lambda -0.5890252E-03 maximum displ.: 0.1851046 α in ANC's #11, #17, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -179.9383223 -0.179938E+03 0.635E-02 1.04 0.0 T 2 -179.9383071 0.152658E-04 0.875E-02 1.05 1.0 T 3 -179.9383645 -0.574285E-04 0.423E-02 1.05 1.0 T 4 -179.9383527 0.117498E-04 0.366E-02 1.05 1.0 T 5 -179.9383656 -0.128102E-04 0.253E-02 1.05 1.0 T 6 -179.9383740 -0.848002E-05 0.704E-03 1.05 1.2 T 7 -179.9383743 -0.275406E-06 0.307E-03 1.05 2.8 T 8 -179.9383744 -0.674304E-07 0.205E-03 1.05 4.3 T 9 -179.9383745 -0.826136E-07 0.117E-03 1.05 7.4 T 10 -179.9383745 -0.410257E-07 0.835E-04 1.05 10.5 T 11 -179.9383745 -0.112669E-07 0.294E-04 1.05 29.8 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.080 sec * total energy : -177.8664239 Eh change -0.3234949E-03 Eh gradient norm : 0.0099544 Eh/α predicted -0.3728318E-03 ( 15.25%) displ. norm : 0.3174739 α lambda -0.3213482E-03 maximum displ.: 0.1186895 α in ANC's #8, #11, #17, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -179.9375985 -0.179938E+03 0.422E-02 1.06 0.0 T 2 -179.9375904 0.805901E-05 0.475E-02 1.05 1.0 T 3 -179.9376065 -0.160772E-04 0.242E-02 1.06 1.0 T 4 -179.9375975 0.901061E-05 0.369E-02 1.05 1.0 T 5 -179.9376131 -0.155984E-04 0.935E-03 1.05 1.0 T 6 -179.9376140 -0.933149E-06 0.428E-03 1.05 2.0 T 7 -179.9376141 -0.893690E-07 0.147E-03 1.05 6.0 T 8 -179.9376141 0.203795E-08 0.116E-03 1.05 7.5 T 9 -179.9376142 -0.311548E-07 0.901E-04 1.05 9.7 T 10 -179.9376142 -0.148899E-07 0.327E-04 1.05 26.7 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.084 sec * total energy : -177.8666566 Eh change -0.2327439E-03 Eh gradient norm : 0.0084013 Eh/α predicted -0.1768722E-03 ( -24.01%) displ. norm : 0.3891943 α lambda -0.4312947E-03 maximum displ.: 0.1331757 α in ANC's #8, #5, #33, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -179.9421270 -0.179942E+03 0.463E-02 1.06 0.0 T 2 -179.9420155 0.111532E-03 0.804E-02 1.05 1.0 T 3 -179.9421533 -0.137801E-03 0.314E-02 1.06 1.0 T 4 -179.9421524 0.906542E-06 0.310E-02 1.05 1.0 T 5 -179.9421472 0.513161E-05 0.197E-02 1.06 1.0 T 6 -179.9421588 -0.115257E-04 0.441E-03 1.05 2.0 T 7 -179.9421590 -0.285574E-06 0.191E-03 1.05 4.6 T 8 -179.9421591 -0.769313E-07 0.101E-03 1.05 8.6 T 9 -179.9421591 -0.130061E-07 0.890E-04 1.05 9.8 T 10 -179.9421591 -0.452440E-08 0.385E-04 1.05 22.7 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.079 sec * total energy : -177.8669581 Eh change -0.3014948E-03 Eh gradient norm : 0.0064281 Eh/α predicted -0.2483119E-03 ( -17.64%) displ. norm : 0.6583319 α lambda -0.3932460E-03 maximum displ.: 0.2345673 α in ANC's #8, #11, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -179.9373031 -0.179937E+03 0.719E-02 1.06 0.0 T 2 -179.9366180 0.685091E-03 0.152E-01 1.04 1.0 T 3 -179.9374375 -0.819484E-03 0.449E-02 1.06 1.0 T 4 -179.9373164 0.121094E-03 0.561E-02 1.06 1.0 T 5 -179.9374240 -0.107680E-03 0.352E-02 1.06 1.0 T 6 -179.9374548 -0.307726E-04 0.102E-02 1.06 1.0 T 7 -179.9374602 -0.542115E-05 0.247E-03 1.06 3.5 T 8 -179.9374605 -0.246795E-06 0.136E-03 1.06 6.4 T 9 -179.9374604 0.781945E-07 0.167E-03 1.06 5.2 T 10 -179.9374605 -0.954695E-07 0.690E-04 1.06 12.7 T 11 -179.9374605 0.277481E-09 0.471E-04 1.06 18.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.085 sec * total energy : -177.8672189 Eh change -0.2608361E-03 Eh gradient norm : 0.0095705 Eh/α predicted -0.2818430E-03 ( 8.05%) displ. norm : 0.4024984 α lambda -0.4608412E-03 maximum displ.: 0.1221953 α in ANC's #8, #5, #23, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -179.9439900 -0.179944E+03 0.595E-02 1.05 0.0 T 2 -179.9437937 0.196315E-03 0.131E-01 1.06 1.0 T 3 -179.9440312 -0.237503E-03 0.332E-02 1.05 1.0 T 4 -179.9440327 -0.155338E-05 0.322E-02 1.06 1.0 T 5 -179.9440338 -0.106384E-05 0.147E-02 1.06 1.0 T 6 -179.9440377 -0.395304E-05 0.608E-03 1.06 1.4 T 7 -179.9440380 -0.257977E-06 0.172E-03 1.06 5.1 T 8 -179.9440379 0.414565E-07 0.169E-03 1.06 5.2 T 9 -179.9440380 -0.102872E-06 0.778E-04 1.06 11.2 T 10 -179.9440381 -0.183743E-07 0.411E-04 1.06 21.2 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.080 sec * total energy : -177.8675115 Eh change -0.2925842E-03 Eh gradient norm : 0.0071672 Eh/α predicted -0.2677556E-03 ( -8.49%) displ. norm : 0.5445495 α lambda -0.3674380E-03 maximum displ.: 0.1836561 α in ANC's #8, #5, #21, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -179.9401521 -0.179940E+03 0.507E-02 1.06 0.0 T 2 -179.9399986 0.153539E-03 0.644E-02 1.06 1.0 T 3 -179.9401484 -0.149840E-03 0.575E-02 1.07 1.0 T 4 -179.9400446 0.103820E-03 0.419E-02 1.07 1.0 T 5 -179.9401855 -0.140885E-03 0.220E-02 1.06 1.0 T 6 -179.9401887 -0.319283E-05 0.391E-03 1.06 2.2 T 7 -179.9401889 -0.242562E-06 0.174E-03 1.06 5.0 T 8 -179.9401890 -0.526679E-07 0.157E-03 1.06 5.6 T 9 -179.9401890 -0.166813E-07 0.811E-04 1.06 10.8 T 10 -179.9401890 -0.657522E-08 0.489E-04 1.06 17.9 T SCC iter. ... 0 min, 0.377 sec gradient ... 0 min, 0.086 sec * total energy : -177.8677664 Eh change -0.2549065E-03 Eh gradient norm : 0.0101430 Eh/α predicted -0.2381986E-03 ( -6.55%) displ. norm : 0.4451400 α lambda -0.4669833E-03 maximum displ.: 0.1303467 α in ANC's #8, #19, #21, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -179.9426102 -0.179943E+03 0.471E-02 1.07 0.0 T 2 -179.9425539 0.562242E-04 0.553E-02 1.06 1.0 T 3 -179.9426155 -0.615244E-04 0.436E-02 1.07 1.0 T 4 -179.9426335 -0.180913E-04 0.358E-02 1.07 1.0 T 5 -179.9426401 -0.652456E-05 0.150E-02 1.07 1.0 T 6 -179.9426432 -0.309298E-05 0.802E-03 1.07 1.1 T 7 -179.9426458 -0.259550E-05 0.276E-03 1.07 3.2 T 8 -179.9426458 -0.682108E-07 0.174E-03 1.07 5.0 T 9 -179.9426460 -0.127863E-06 0.736E-04 1.07 11.9 T 10 -179.9426460 -0.148700E-07 0.381E-04 1.07 22.9 T SCC iter. ... 0 min, 0.316 sec gradient ... 0 min, 0.079 sec * total energy : -177.8680838 Eh change -0.3173261E-03 Eh gradient norm : 0.0093765 Eh/α predicted -0.2797608E-03 ( -11.84%) displ. norm : 0.5737658 α lambda -0.4208910E-03 maximum displ.: 0.1709371 α in ANC's #8, #19, #23, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -179.9387470 -0.179939E+03 0.587E-02 1.07 0.0 T 2 -179.9387121 0.349368E-04 0.802E-02 1.07 1.0 T 3 -179.9387707 -0.586520E-04 0.386E-02 1.07 1.0 T 4 -179.9387690 0.173665E-05 0.299E-02 1.07 1.0 T 5 -179.9387727 -0.368827E-05 0.109E-02 1.07 1.0 T 6 -179.9387738 -0.108516E-05 0.104E-02 1.07 1.0 T 7 -179.9387759 -0.218004E-05 0.314E-03 1.07 2.8 T 8 -179.9387762 -0.232026E-06 0.165E-03 1.07 5.3 T 9 -179.9387762 0.877236E-08 0.123E-03 1.07 7.1 T 10 -179.9387762 -0.595837E-07 0.400E-04 1.07 21.9 T 11 -179.9387762 -0.499287E-08 0.282E-04 1.07 31.0 T SCC iter. ... 0 min, 0.285 sec gradient ... 0 min, 0.086 sec * total energy : -177.8684085 Eh change -0.3247281E-03 Eh gradient norm : 0.0091274 Eh/α predicted -0.2797266E-03 ( -13.86%) displ. norm : 0.5041604 α lambda -0.5632923E-03 maximum displ.: 0.1533303 α in ANC's #11, #13, #19, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -179.9443324 -0.179944E+03 0.681E-02 1.07 0.0 T 2 -179.9441248 0.207603E-03 0.158E-01 1.08 1.0 T 3 -179.9444051 -0.280322E-03 0.314E-02 1.07 1.0 T 4 -179.9444023 0.279933E-05 0.340E-02 1.07 1.0 T 5 -179.9444043 -0.190649E-05 0.236E-02 1.07 1.0 T 6 -179.9444136 -0.937029E-05 0.584E-03 1.07 1.5 T 7 -179.9444137 -0.100417E-06 0.371E-03 1.07 2.4 T 8 -179.9444140 -0.245692E-06 0.174E-03 1.07 5.0 T 9 -179.9444140 -0.170506E-07 0.112E-03 1.07 7.8 T 10 -179.9444140 -0.318725E-07 0.636E-04 1.07 13.7 T 11 -179.9444140 -0.157578E-07 0.313E-04 1.07 27.9 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.084 sec * total energy : -177.8687234 Eh change -0.3149478E-03 Eh gradient norm : 0.0089753 Eh/α predicted -0.3532367E-03 ( 12.16%) displ. norm : 0.6248905 α lambda -0.4842218E-03 maximum displ.: 0.1780762 α in ANC's #8, #19, #21, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -179.9362991 -0.179936E+03 0.649E-02 1.07 0.0 T 2 -179.9362012 0.979234E-04 0.108E-01 1.06 1.0 T 3 -179.9363309 -0.129756E-03 0.354E-02 1.07 1.0 T 4 -179.9363046 0.262900E-04 0.479E-02 1.06 1.0 T 5 -179.9363230 -0.183398E-04 0.200E-02 1.07 1.0 T 6 -179.9363338 -0.107749E-04 0.635E-03 1.07 1.4 T 7 -179.9363348 -0.996815E-06 0.323E-03 1.07 2.7 T 8 -179.9363349 -0.124764E-06 0.126E-03 1.07 7.0 T 9 -179.9363349 0.202797E-08 0.121E-03 1.07 7.2 T 10 -179.9363349 -0.530173E-07 0.439E-04 1.07 19.9 T 11 -179.9363349 0.129774E-09 0.272E-04 1.07 32.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.084 sec * total energy : -177.8690201 Eh change -0.2966728E-03 Eh gradient norm : 0.0104943 Eh/α predicted -0.3366571E-03 ( 13.48%) displ. norm : 0.2756916 α lambda -0.3869256E-03 maximum displ.: 0.1154527 α in ANC's #11, #19, #13, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -179.9412503 -0.179941E+03 0.398E-02 1.06 0.0 T 2 -179.9411578 0.924577E-04 0.756E-02 1.06 1.0 T 3 -179.9412703 -0.112497E-03 0.304E-02 1.06 1.0 T 4 -179.9412749 -0.462031E-05 0.198E-02 1.06 1.0 T 5 -179.9412733 0.168344E-05 0.924E-03 1.06 1.0 T 6 -179.9412761 -0.288527E-05 0.495E-03 1.06 1.8 T 7 -179.9412767 -0.568883E-06 0.158E-03 1.06 5.5 T 8 -179.9412768 -0.502341E-07 0.890E-04 1.06 9.8 T 9 -179.9412768 -0.402963E-08 0.535E-04 1.06 16.3 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.084 sec * total energy : -177.8692547 Eh change -0.2345659E-03 Eh gradient norm : 0.0092440 Eh/α predicted -0.2081710E-03 ( -11.25%) displ. norm : 0.4963268 α lambda -0.5618497E-03 maximum displ.: 0.1603044 α in ANC's #11, #19, #13, ... * RMSD in coord.: 0.7575956 α energy gain -0.8063582E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0459456407610198E-002 Lowest eigenvalues of input Hessian 0.010000 0.010356 0.010453 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010482 0.010561 0.010571 0.010643 0.010699 0.010776 0.010851 0.010902 0.011157 Highest eigenvalues 2.145285 2.178814 2.262627 2.407635 2.459543 2.490892 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -179.9440159 -0.179944E+03 0.646E-02 1.05 0.0 T 2 -179.9432592 0.756694E-03 0.185E-01 1.07 1.0 T 3 -179.9441117 -0.852426E-03 0.338E-02 1.06 1.0 T 4 -179.9440986 0.130329E-04 0.337E-02 1.05 1.0 T 5 -179.9441364 -0.377983E-04 0.126E-02 1.05 1.0 T 6 -179.9441405 -0.412724E-05 0.116E-02 1.05 1.0 T 7 -179.9441421 -0.159803E-05 0.228E-03 1.05 3.8 T 8 -179.9441423 -0.137585E-06 0.119E-03 1.05 7.3 T 9 -179.9441423 -0.112559E-07 0.746E-04 1.05 11.7 T 10 -179.9441423 0.722241E-08 0.783E-04 1.05 11.2 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.079 sec * total energy : -177.8695529 Eh change -0.2982246E-03 Eh gradient norm : 0.0115538 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1173632 α lambda -0.5079834E-03 maximum displ.: 0.0330431 α in ANC's #42, #70, #27, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -179.9456195 -0.179946E+03 0.599E-02 1.07 0.0 T 2 -179.9455817 0.377297E-04 0.116E-01 1.07 1.0 T 3 -179.9456640 -0.822934E-04 0.187E-02 1.07 1.0 T 4 -179.9456605 0.350264E-05 0.286E-02 1.07 1.0 T 5 -179.9456650 -0.446817E-05 0.716E-03 1.07 1.2 T 6 -179.9456655 -0.540224E-06 0.721E-03 1.07 1.2 T 7 -179.9456666 -0.106596E-05 0.257E-03 1.07 3.4 T 8 -179.9456667 -0.948857E-07 0.194E-03 1.07 4.5 T 9 -179.9456667 -0.164550E-07 0.542E-04 1.07 16.1 T 10 -179.9456667 -0.525441E-08 0.293E-04 1.07 29.8 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.084 sec * total energy : -177.8697949 Eh change -0.2419864E-03 Eh gradient norm : 0.0063716 Eh/α predicted -0.2574908E-03 ( 6.41%) displ. norm : 0.1872336 α lambda -0.4983744E-03 maximum displ.: 0.0564629 α in ANC's #33, #2, #37, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -179.9466028 -0.179947E+03 0.532E-02 1.04 0.0 T 2 -179.9460011 0.601642E-03 0.141E-01 1.06 1.0 T 3 -179.9467558 -0.754681E-03 0.416E-02 1.05 1.0 T 4 -179.9467754 -0.195400E-04 0.165E-02 1.05 1.0 T 5 -179.9467755 -0.915918E-07 0.144E-02 1.05 1.0 T 6 -179.9467777 -0.222479E-05 0.951E-03 1.05 1.0 T 7 -179.9467785 -0.777815E-06 0.268E-03 1.05 3.3 T 8 -179.9467782 0.294905E-06 0.288E-03 1.05 3.0 T 9 -179.9467785 -0.373057E-06 0.102E-03 1.05 8.6 T 10 -179.9467786 -0.188856E-07 0.663E-04 1.05 13.2 T 11 -179.9467785 0.184799E-07 0.806E-04 1.05 10.8 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.083 sec * total energy : -177.8697762 Eh change 0.1873582E-04 Eh gradient norm : 0.0102864 Eh/α predicted -0.2579311E-03 (*******%) displ. norm : 0.1116306 α lambda -0.5419941E-03 maximum displ.: 0.0503085 α in ANC's #33, #35, #18, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -179.9468823 -0.179947E+03 0.622E-02 1.06 0.0 T 2 -179.9462100 0.672308E-03 0.168E-01 1.04 1.0 T 3 -179.9470192 -0.809183E-03 0.317E-02 1.06 1.0 T 4 -179.9470029 0.162917E-04 0.314E-02 1.06 1.0 T 5 -179.9470293 -0.263507E-04 0.147E-02 1.06 1.0 T 6 -179.9470321 -0.282625E-05 0.802E-03 1.05 1.1 T 7 -179.9470351 -0.302435E-05 0.286E-03 1.05 3.0 T 8 -179.9470352 -0.334242E-07 0.180E-03 1.05 4.8 T 9 -179.9470353 -0.161098E-06 0.107E-03 1.05 8.2 T 10 -179.9470353 -0.199445E-07 0.700E-04 1.05 12.5 T 11 -179.9470354 -0.152387E-07 0.457E-04 1.05 19.1 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.084 sec * total energy : -177.8700383 Eh change -0.2621934E-03 Eh gradient norm : 0.0069011 Eh/α predicted -0.2744016E-03 ( 4.66%) displ. norm : 0.1027357 α lambda -0.2648498E-03 maximum displ.: 0.0407402 α in ANC's #2, #3, #23, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -179.9461492 -0.179946E+03 0.446E-02 1.07 0.0 T 2 -179.9461226 0.265903E-04 0.815E-02 1.07 1.0 T 3 -179.9461610 -0.383826E-04 0.188E-02 1.07 1.0 T 4 -179.9461509 0.101008E-04 0.315E-02 1.07 1.0 T 5 -179.9461636 -0.126514E-04 0.595E-03 1.07 1.5 T 6 -179.9461643 -0.783802E-06 0.470E-03 1.07 1.9 T 7 -179.9461645 -0.132239E-06 0.133E-03 1.07 6.6 T 8 -179.9461645 0.202732E-09 0.111E-03 1.07 7.9 T 9 -179.9461645 -0.263195E-07 0.596E-04 1.07 14.7 T 10 -179.9461645 0.385398E-09 0.419E-04 1.07 20.9 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.085 sec * total energy : -177.8701675 Eh change -0.1291058E-03 Eh gradient norm : 0.0037645 Eh/α predicted -0.1338350E-03 ( 3.66%) displ. norm : 0.1832485 α lambda -0.1903811E-03 maximum displ.: 0.0727065 α in ANC's #2, #27, #42, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -179.9457677 -0.179946E+03 0.264E-02 1.06 0.0 T 2 -179.9456779 0.898518E-04 0.631E-02 1.06 1.0 T 3 -179.9457829 -0.105026E-03 0.139E-02 1.06 1.0 T 4 -179.9457707 0.121772E-04 0.160E-02 1.06 1.0 T 5 -179.9457835 -0.127627E-04 0.640E-03 1.06 1.4 T 6 -179.9457846 -0.107060E-05 0.346E-03 1.06 2.5 T 7 -179.9457847 -0.992711E-07 0.102E-03 1.06 8.6 T 8 -179.9457847 -0.175577E-07 0.818E-04 1.06 10.7 T 9 -179.9457847 -0.149584E-07 0.523E-04 1.06 16.7 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.084 sec * total energy : -177.8703240 Eh change -0.1565130E-03 Eh gradient norm : 0.0031243 Eh/α predicted -0.9839241E-04 ( -37.13%) displ. norm : 0.5361399 α lambda -0.4518452E-03 maximum displ.: 0.2138873 α in ANC's #2, #42, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -179.9432387 -0.179943E+03 0.739E-02 1.06 0.0 T 2 -179.9430436 0.195107E-03 0.134E-01 1.05 1.0 T 3 -179.9433106 -0.266989E-03 0.428E-02 1.06 1.0 T 4 -179.9432903 0.203362E-04 0.565E-02 1.05 1.0 T 5 -179.9433069 -0.166268E-04 0.194E-02 1.06 1.0 T 6 -179.9433145 -0.755454E-05 0.147E-02 1.06 1.0 T 7 -179.9433233 -0.884195E-05 0.443E-03 1.06 2.0 T 8 -179.9433237 -0.404411E-06 0.201E-03 1.06 4.3 T 9 -179.9433238 -0.576067E-07 0.139E-03 1.06 6.3 T 10 -179.9433238 -0.598684E-07 0.820E-04 1.06 10.6 T 11 -179.9433238 -0.101663E-07 0.300E-04 1.06 29.1 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.085 sec * total energy : -177.8705477 Eh change -0.2237096E-03 Eh gradient norm : 0.0060843 Eh/α predicted -0.2908635E-03 ( 30.02%) displ. norm : 0.2524046 α lambda -0.2274196E-03 maximum displ.: 0.1115394 α in ANC's #2, #7, #25, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -179.9441833 -0.179944E+03 0.424E-02 1.05 0.0 T 2 -179.9440802 0.103090E-03 0.968E-02 1.04 1.0 T 3 -179.9442035 -0.123293E-03 0.201E-02 1.05 1.0 T 4 -179.9442024 0.111552E-05 0.255E-02 1.05 1.0 T 5 -179.9442042 -0.185713E-05 0.764E-03 1.05 1.1 T 6 -179.9442057 -0.151436E-05 0.411E-03 1.05 2.1 T 7 -179.9442062 -0.487907E-06 0.139E-03 1.05 6.3 T 8 -179.9442063 -0.187580E-07 0.855E-04 1.05 10.2 T 9 -179.9442062 0.193836E-08 0.977E-04 1.05 8.9 T SCC iter. ... 0 min, 0.300 sec gradient ... 0 min, 0.080 sec * total energy : -177.8706811 Eh change -0.1333907E-03 Eh gradient norm : 0.0048565 Eh/α predicted -0.1209594E-03 ( -9.32%) displ. norm : 0.1974863 α lambda -0.1443899E-03 maximum displ.: 0.0908057 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -179.9473136 -0.179947E+03 0.209E-02 1.05 0.0 T 2 -179.9472558 0.578394E-04 0.397E-02 1.04 1.0 T 3 -179.9473277 -0.718749E-04 0.184E-02 1.05 1.0 T 4 -179.9473243 0.332250E-05 0.126E-02 1.04 1.0 T 5 -179.9473275 -0.312614E-05 0.980E-03 1.04 1.0 T 6 -179.9473293 -0.178569E-05 0.361E-03 1.04 2.4 T 7 -179.9473299 -0.618537E-06 0.945E-04 1.04 9.2 T 8 -179.9473299 -0.246955E-07 0.639E-04 1.04 13.7 T SCC iter. ... 0 min, 0.392 sec gradient ... 0 min, 0.079 sec * total energy : -177.8707956 Eh change -0.1145531E-03 Eh gradient norm : 0.0030511 Eh/α predicted -0.7501142E-04 ( -34.52%) displ. norm : 0.4442271 α lambda -0.2273310E-03 maximum displ.: 0.2049042 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -179.9490842 -0.179949E+03 0.430E-02 1.04 0.0 T 2 -179.9490574 0.268104E-04 0.643E-02 1.04 1.0 T 3 -179.9491080 -0.506393E-04 0.275E-02 1.04 1.0 T 4 -179.9491059 0.211354E-05 0.267E-02 1.04 1.0 T 5 -179.9491080 -0.212820E-05 0.122E-02 1.04 1.0 T 6 -179.9491087 -0.731096E-06 0.902E-03 1.04 1.0 T 7 -179.9491122 -0.343944E-05 0.171E-03 1.04 5.1 T 8 -179.9491123 -0.829200E-07 0.108E-03 1.04 8.1 T 9 -179.9491123 -0.985432E-08 0.790E-04 1.04 11.1 T 10 -179.9491123 -0.297908E-08 0.475E-04 1.04 18.4 T SCC iter. ... 0 min, 0.378 sec gradient ... 0 min, 0.078 sec * total energy : -177.8709713 Eh change -0.1757165E-03 Eh gradient norm : 0.0032003 Eh/α predicted -0.1360965E-03 ( -22.55%) displ. norm : 0.4842712 α lambda -0.1947265E-03 maximum displ.: 0.2138171 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -179.9485398 -0.179949E+03 0.485E-02 1.03 0.0 T 2 -179.9484412 0.985955E-04 0.899E-02 1.03 1.0 T 3 -179.9485751 -0.133983E-03 0.288E-02 1.03 1.0 T 4 -179.9485718 0.336944E-05 0.338E-02 1.03 1.0 T 5 -179.9485700 0.173022E-05 0.138E-02 1.03 1.0 T 6 -179.9485727 -0.263254E-05 0.112E-02 1.03 1.0 T 7 -179.9485800 -0.727959E-05 0.173E-03 1.03 5.1 T 8 -179.9485800 -0.393491E-07 0.131E-03 1.03 6.7 T 9 -179.9485800 0.238630E-07 0.108E-03 1.03 8.1 T 10 -179.9485800 -0.362695E-07 0.525E-04 1.03 16.6 T 11 -179.9485800 -0.540157E-08 0.263E-04 1.03 33.2 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.079 sec * total energy : -177.8711231 Eh change -0.1517373E-03 Eh gradient norm : 0.0037021 Eh/α predicted -0.1201984E-03 ( -20.79%) displ. norm : 0.5106365 α lambda -0.1944358E-03 maximum displ.: 0.2155695 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -179.9477219 -0.179948E+03 0.542E-02 1.02 0.0 T 2 -179.9476527 0.692562E-04 0.113E-01 1.02 1.0 T 3 -179.9477505 -0.978401E-04 0.254E-02 1.02 1.0 T 4 -179.9477432 0.734042E-05 0.373E-02 1.02 1.0 T 5 -179.9477532 -0.100541E-04 0.841E-03 1.02 1.0 T 6 -179.9477547 -0.145882E-05 0.408E-03 1.02 2.1 T 7 -179.9477550 -0.321498E-06 0.209E-03 1.02 4.2 T 8 -179.9477551 -0.571183E-07 0.105E-03 1.02 8.3 T 9 -179.9477551 -0.108418E-07 0.574E-04 1.02 15.2 T 10 -179.9477551 -0.395340E-08 0.291E-04 1.02 30.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.084 sec * total energy : -177.8712643 Eh change -0.1412680E-03 Eh gradient norm : 0.0037323 Eh/α predicted -0.1225686E-03 ( -13.24%) displ. norm : 0.5165164 α lambda -0.1912653E-03 maximum displ.: 0.2028302 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -179.9461963 -0.179946E+03 0.554E-02 1.01 0.0 T 2 -179.9460353 0.161022E-03 0.107E-01 1.00 1.0 T 3 -179.9462622 -0.226919E-03 0.365E-02 1.01 1.0 T 4 -179.9462693 -0.707445E-05 0.302E-02 1.01 1.0 T 5 -179.9462651 0.417975E-05 0.138E-02 1.01 1.0 T 6 -179.9462688 -0.371512E-05 0.109E-02 1.01 1.0 T 7 -179.9462741 -0.525532E-05 0.322E-03 1.01 2.7 T 8 -179.9462745 -0.432886E-06 0.178E-03 1.01 4.9 T 9 -179.9462745 -0.725763E-08 0.116E-03 1.01 7.6 T 10 -179.9462746 -0.530535E-07 0.710E-04 1.01 12.3 T 11 -179.9462746 -0.565421E-09 0.425E-04 1.01 20.5 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.085 sec * total energy : -177.8714025 Eh change -0.1381666E-03 Eh gradient norm : 0.0041682 Eh/α predicted -0.1211490E-03 ( -12.32%) displ. norm : 0.4374579 α lambda -0.2008726E-03 maximum displ.: 0.1574122 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -179.9475672 -0.179948E+03 0.564E-02 1.00 0.0 T 2 -179.9475208 0.463944E-04 0.121E-01 1.00 1.0 T 3 -179.9476131 -0.923212E-04 0.220E-02 1.00 1.0 T 4 -179.9476107 0.239481E-05 0.259E-02 1.01 1.0 T 5 -179.9476141 -0.339688E-05 0.150E-02 1.00 1.0 T 6 -179.9476194 -0.526935E-05 0.406E-03 1.00 2.2 T 7 -179.9476198 -0.357639E-06 0.313E-03 1.00 2.8 T 8 -179.9476199 -0.107263E-06 0.108E-03 1.00 8.1 T 9 -179.9476199 -0.384554E-08 0.692E-04 1.00 12.6 T 10 -179.9476199 -0.726180E-08 0.544E-04 1.00 16.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.079 sec * total energy : -177.8715566 Eh change -0.1540757E-03 Eh gradient norm : 0.0047855 Eh/α predicted -0.1196606E-03 ( -22.34%) displ. norm : 0.5937687 α lambda -0.2567118E-03 maximum displ.: 0.2082402 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -179.9439409 -0.179944E+03 0.738E-02 0.99 0.0 T 2 -179.9438930 0.479568E-04 0.149E-01 0.99 1.0 T 3 -179.9440111 -0.118137E-03 0.263E-02 0.99 1.0 T 4 -179.9439960 0.151323E-04 0.317E-02 0.99 1.0 T 5 -179.9440076 -0.116603E-04 0.231E-02 0.99 1.0 T 6 -179.9440171 -0.950470E-05 0.783E-03 0.99 1.1 T 7 -179.9440181 -0.967911E-06 0.318E-03 0.99 2.7 T 8 -179.9440181 -0.530915E-08 0.170E-03 0.99 5.1 T 9 -179.9440182 -0.596208E-07 0.102E-03 0.99 8.6 T 10 -179.9440182 -0.100198E-07 0.811E-04 0.99 10.8 T 11 -179.9440182 -0.303436E-07 0.352E-04 0.99 24.8 T SCC iter. ... 0 min, 0.458 sec gradient ... 0 min, 0.087 sec * total energy : -177.8717365 Eh change -0.1799253E-03 Eh gradient norm : 0.0060530 Eh/α predicted -0.1736135E-03 ( -3.51%) displ. norm : 0.5019820 α lambda -0.3627428E-03 maximum displ.: 0.1742182 α in ANC's #5, #9, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -179.9504272 -0.179950E+03 0.860E-02 0.98 0.0 T 2 -179.9502418 0.185412E-03 0.200E-01 0.99 1.0 T 3 -179.9505434 -0.301673E-03 0.369E-02 0.98 1.0 T 4 -179.9505530 -0.960931E-05 0.319E-02 0.99 1.0 T 5 -179.9505522 0.861461E-06 0.191E-02 0.98 1.0 T 6 -179.9505621 -0.990471E-05 0.651E-03 0.98 1.3 T 7 -179.9505629 -0.803854E-06 0.445E-03 0.98 2.0 T 8 -179.9505630 -0.109526E-06 0.173E-03 0.98 5.0 T 9 -179.9505630 -0.173180E-07 0.106E-03 0.98 8.3 T 10 -179.9505630 -0.223529E-07 0.790E-04 0.98 11.1 T 11 -179.9505630 -0.134869E-07 0.323E-04 0.98 27.0 T SCC iter. ... 0 min, 0.436 sec gradient ... 0 min, 0.079 sec * total energy : -177.8718890 Eh change -0.1525263E-03 Eh gradient norm : 0.0076910 Eh/α predicted -0.2270774E-03 ( 48.88%) displ. norm : 0.4401593 α lambda -0.2515215E-03 maximum displ.: 0.1570284 α in ANC's #2, #5, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -179.9459021 -0.179946E+03 0.508E-02 0.97 0.0 T 2 -179.9458361 0.660254E-04 0.113E-01 0.97 1.0 T 3 -179.9459414 -0.105365E-03 0.193E-02 0.97 1.0 T 4 -179.9459314 0.100234E-04 0.324E-02 0.97 1.0 T 5 -179.9459387 -0.733964E-05 0.167E-02 0.97 1.0 T 6 -179.9459449 -0.614266E-05 0.407E-03 0.97 2.1 T 7 -179.9459457 -0.771277E-06 0.338E-03 0.97 2.6 T 8 -179.9459459 -0.240762E-06 0.110E-03 0.97 8.0 T 9 -179.9459459 -0.247002E-08 0.799E-04 0.97 10.9 T 10 -179.9459459 -0.110962E-07 0.579E-04 0.97 15.1 T SCC iter. ... 0 min, 0.423 sec gradient ... 0 min, 0.079 sec * total energy : -177.8720851 Eh change -0.1960376E-03 Eh gradient norm : 0.0054637 Eh/α predicted -0.1501286E-03 ( -23.42%) displ. norm : 0.3391362 α lambda -0.3909852E-03 maximum displ.: 0.1225211 α in ANC's #5, #15, #12, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -179.9483603 -0.179948E+03 0.611E-02 0.95 0.0 T 2 -179.9480236 0.336767E-03 0.165E-01 0.97 1.0 T 3 -179.9485402 -0.516670E-03 0.343E-02 0.96 1.0 T 4 -179.9485836 -0.433774E-04 0.299E-02 0.96 1.0 T 5 -179.9485812 0.243928E-05 0.145E-02 0.96 1.0 T 6 -179.9485863 -0.516342E-05 0.682E-03 0.96 1.3 T 7 -179.9485883 -0.193952E-05 0.498E-03 0.96 1.8 T 8 -179.9485894 -0.107597E-05 0.155E-03 0.96 5.6 T 9 -179.9485894 -0.440019E-08 0.117E-03 0.96 7.5 T 10 -179.9485894 -0.223920E-07 0.760E-04 0.96 11.5 T 11 -179.9485894 -0.146280E-07 0.337E-04 0.96 25.9 T SCC iter. ... 0 min, 0.409 sec gradient ... 0 min, 0.087 sec * total energy : -177.8723111 Eh change -0.2260418E-03 Eh gradient norm : 0.0061658 Eh/α predicted -0.2179779E-03 ( -3.57%) displ. norm : 0.6421491 α lambda -0.2765211E-03 maximum displ.: 0.2495805 α in ANC's #5, #12, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -179.9438142 -0.179944E+03 0.640E-02 0.94 0.0 T 2 -179.9437438 0.703793E-04 0.124E-01 0.94 1.0 T 3 -179.9438756 -0.131818E-03 0.256E-02 0.94 1.0 T 4 -179.9438603 0.152630E-04 0.235E-02 0.94 1.0 T 5 -179.9438713 -0.109092E-04 0.151E-02 0.94 1.0 T 6 -179.9438791 -0.783426E-05 0.922E-03 0.94 1.0 T 7 -179.9438799 -0.815652E-06 0.335E-03 0.94 2.6 T 8 -179.9438800 -0.916550E-07 0.178E-03 0.94 4.9 T 9 -179.9438800 -0.111345E-07 0.141E-03 0.94 6.2 T 10 -179.9438800 -0.418869E-07 0.761E-04 0.94 11.5 T 11 -179.9438800 -0.243580E-08 0.526E-04 0.94 16.6 T SCC iter. ... 0 min, 0.328 sec gradient ... 0 min, 0.084 sec * total energy : -177.8725335 Eh change -0.2223536E-03 Eh gradient norm : 0.0073050 Eh/α predicted -0.1952756E-03 ( -12.18%) displ. norm : 0.5604618 α lambda -0.3856919E-03 maximum displ.: 0.2324063 α in ANC's #5, #12, #15, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -179.9457836 -0.179946E+03 0.578E-02 0.92 0.0 T 2 -179.9456282 0.155395E-03 0.118E-01 0.91 1.0 T 3 -179.9458502 -0.222011E-03 0.311E-02 0.92 1.0 T 4 -179.9458468 0.343930E-05 0.380E-02 0.91 1.0 T 5 -179.9458395 0.726687E-05 0.228E-02 0.92 1.0 T 6 -179.9458577 -0.182069E-04 0.820E-03 0.92 1.1 T 7 -179.9458602 -0.245575E-05 0.310E-03 0.92 2.8 T 8 -179.9458602 -0.453966E-07 0.185E-03 0.92 4.7 T 9 -179.9458603 -0.862501E-07 0.105E-03 0.92 8.3 T 10 -179.9458603 -0.755881E-08 0.933E-04 0.92 9.4 T 11 -179.9458604 -0.225990E-07 0.501E-04 0.92 17.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.085 sec * total energy : -177.8728376 Eh change -0.3041377E-03 Eh gradient norm : 0.0065840 Eh/α predicted -0.2534242E-03 ( -16.67%) displ. norm : 0.6830577 α lambda -0.3846563E-03 maximum displ.: 0.2954317 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -179.9458126 -0.179946E+03 0.645E-02 0.89 0.0 T 2 -179.9455555 0.257140E-03 0.136E-01 0.88 1.0 T 3 -179.9458883 -0.332817E-03 0.367E-02 0.89 1.0 T 4 -179.9458798 0.847945E-05 0.472E-02 0.89 1.0 T 5 -179.9458781 0.170591E-05 0.217E-02 0.89 1.0 T 6 -179.9458953 -0.171739E-04 0.102E-02 0.89 1.0 T 7 -179.9458999 -0.465679E-05 0.341E-03 0.89 2.6 T 8 -179.9459000 -0.338205E-07 0.225E-03 0.89 3.9 T 9 -179.9459001 -0.163881E-06 0.126E-03 0.89 6.9 T 10 -179.9459001 -0.106823E-07 0.872E-04 0.89 10.0 T 11 -179.9459002 -0.115756E-07 0.506E-04 0.89 17.3 T SCC iter. ... 0 min, 0.197 sec gradient ... 0 min, 0.084 sec * total energy : -177.8731874 Eh change -0.3498349E-03 Eh gradient norm : 0.0064439 Eh/α predicted -0.2820647E-03 ( -19.37%) displ. norm : 0.7244941 α lambda -0.5454423E-03 maximum displ.: 0.3251869 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -179.9504264 -0.179950E+03 0.864E-02 0.86 0.0 T 2 -179.9494719 0.954465E-03 0.237E-01 0.83 1.0 T 3 -179.9505863 -0.111432E-02 0.410E-02 0.85 1.0 T 4 -179.9505794 0.690336E-05 0.457E-02 0.85 1.0 T 5 -179.9505842 -0.480698E-05 0.235E-02 0.85 1.0 T 6 -179.9505985 -0.142908E-04 0.113E-02 0.85 1.0 T 7 -179.9506045 -0.601746E-05 0.317E-03 0.85 2.8 T 8 -179.9506045 -0.645931E-07 0.236E-03 0.85 3.7 T 9 -179.9506047 -0.188779E-06 0.987E-04 0.85 8.9 T 10 -179.9506047 0.511036E-07 0.119E-03 0.85 7.3 T 11 -179.9506047 -0.679731E-07 0.366E-04 0.85 23.9 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.084 sec * total energy : -177.8736734 Eh change -0.4860110E-03 Eh gradient norm : 0.0073192 Eh/α predicted -0.4158720E-03 ( -14.43%) displ. norm : 0.8354907 α lambda -0.6686989E-03 maximum displ.: 0.3768783 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -179.9509524 -0.179951E+03 0.106E-01 0.82 0.0 T 2 -179.9489747 0.197770E-02 0.324E-01 0.78 1.0 T 3 -179.9512242 -0.224954E-02 0.454E-02 0.81 1.0 T 4 -179.9511962 0.280298E-04 0.619E-02 0.82 1.0 T 5 -179.9512191 -0.228569E-04 0.336E-02 0.82 1.0 T 6 -179.9512615 -0.424107E-04 0.154E-02 0.81 1.0 T 7 -179.9512748 -0.133227E-04 0.470E-03 0.81 1.9 T 8 -179.9512749 -0.653493E-07 0.336E-03 0.81 2.6 T 9 -179.9512753 -0.438131E-06 0.194E-03 0.81 4.5 T 10 -179.9512753 0.170958E-07 0.126E-03 0.81 6.9 T 11 -179.9512753 -0.545114E-07 0.523E-04 0.81 16.7 T 12 -179.9512753 -0.997642E-08 0.337E-04 0.81 25.9 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.079 sec * total energy : -177.8743852 Eh change -0.7117860E-03 Eh gradient norm : 0.0104173 Eh/α predicted -0.5677462E-03 ( -20.24%) displ. norm : 0.8261621 α lambda -0.8464838E-03 maximum displ.: 0.3730988 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -179.9470830 -0.179947E+03 0.117E-01 0.78 0.0 T 2 -179.9444652 0.261775E-02 0.375E-01 0.74 1.0 T 3 -179.9474295 -0.296430E-02 0.519E-02 0.77 1.0 T 4 -179.9474565 -0.270032E-04 0.613E-02 0.78 1.0 T 5 -179.9474355 0.210530E-04 0.387E-02 0.78 1.0 T 6 -179.9475002 -0.647787E-04 0.162E-02 0.77 1.0 T 7 -179.9475139 -0.136304E-04 0.617E-03 0.78 1.4 T 8 -179.9475142 -0.299186E-06 0.381E-03 0.78 2.3 T 9 -179.9475147 -0.543320E-06 0.236E-03 0.78 3.7 T 10 -179.9475147 0.192222E-08 0.154E-03 0.78 5.7 T 11 -179.9475148 -0.732833E-07 0.712E-04 0.78 12.3 T 12 -179.9475148 -0.185558E-07 0.497E-04 0.78 17.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.078 sec * total energy : -177.8753753 Eh change -0.9901116E-03 Eh gradient norm : 0.0159006 Eh/α predicted -0.7121301E-03 ( -28.08%) displ. norm : 0.7130691 α lambda -0.1295940E-02 maximum displ.: 0.3247709 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -179.9469028 -0.179947E+03 0.142E-01 0.75 0.0 T 2 -179.9413667 0.553616E-02 0.532E-01 0.69 1.0 T 3 -179.9474324 -0.606575E-02 0.675E-02 0.74 1.0 T 4 -179.9476201 -0.187626E-03 0.597E-02 0.75 1.0 T 5 -179.9475780 0.420212E-04 0.452E-02 0.75 1.0 T 6 -179.9476695 -0.914600E-04 0.163E-02 0.74 1.0 T 7 -179.9476827 -0.131689E-04 0.752E-03 0.74 1.2 T 8 -179.9476832 -0.482224E-06 0.413E-03 0.74 2.1 T 9 -179.9476838 -0.644560E-06 0.287E-03 0.74 3.0 T 10 -179.9476838 -0.206617E-07 0.173E-03 0.74 5.1 T 11 -179.9476839 -0.830072E-07 0.808E-04 0.74 10.8 T 12 -179.9476839 -0.266502E-07 0.663E-04 0.74 13.2 T SCC iter. ... 0 min, 0.468 sec gradient ... 0 min, 0.087 sec * total energy : -177.8769285 Eh change -0.1553178E-02 Eh gradient norm : 0.0199328 Eh/α predicted -0.9774479E-03 ( -37.07%) displ. norm : 0.7016427 α lambda -0.2194620E-02 maximum displ.: 0.3050337 α in ANC's #5, #12, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -179.9441298 -0.179944E+03 0.174E-01 0.73 0.0 T 2 -179.9356059 0.852387E-02 0.664E-01 0.65 1.0 T 3 -179.9449590 -0.935303E-02 0.832E-02 0.71 1.0 T 4 -179.9452727 -0.313775E-03 0.753E-02 0.72 1.0 T 5 -179.9452099 0.628338E-04 0.554E-02 0.72 1.0 T 6 -179.9453429 -0.132983E-03 0.213E-02 0.71 1.0 T 7 -179.9453637 -0.208509E-04 0.110E-02 0.71 1.0 T 8 -179.9453641 -0.381793E-06 0.611E-03 0.71 1.4 T 9 -179.9453655 -0.139815E-05 0.415E-03 0.71 2.1 T 10 -179.9453657 -0.220016E-06 0.220E-03 0.71 4.0 T 11 -179.9453658 -0.539299E-07 0.143E-03 0.71 6.1 T 12 -179.9453659 -0.983964E-07 0.914E-04 0.71 9.6 T 13 -179.9453659 -0.188882E-07 0.317E-04 0.71 27.6 T SCC iter. ... 0 min, 0.434 sec gradient ... 0 min, 0.084 sec * total energy : -177.8797447 Eh change -0.2816185E-02 Eh gradient norm : 0.0347800 Eh/α predicted -0.1637521E-02 ( -41.85%) displ. norm : 0.6239068 α lambda -0.4639498E-02 maximum displ.: 0.2488009 α in ANC's #5, #12, #14, ... * RMSD in coord.: 0.9273086 α energy gain -0.1049003E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0616365009436007E-002 Lowest eigenvalues of input Hessian 0.010000 0.010560 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010656 0.010711 0.010771 0.010801 0.010871 0.010879 0.010944 0.011010 0.011247 0.011415 Highest eigenvalues 2.106075 2.155589 2.200417 2.375557 2.407718 2.463509 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -179.9476472 -0.179948E+03 0.268E-01 0.71 0.0 T 2 -179.9204746 0.271726E-01 0.114E+00 0.59 1.0 T 3 -179.9493260 -0.288514E-01 0.156E-01 0.67 1.0 T 4 -179.9508602 -0.153422E-02 0.107E-01 0.69 1.0 T 5 -179.9506835 0.176631E-03 0.895E-02 0.69 1.0 T 6 -179.9510457 -0.362135E-03 0.278E-02 0.68 1.0 T 7 -179.9510677 -0.219772E-04 0.185E-02 0.69 1.0 T 8 -179.9510684 -0.744298E-06 0.109E-02 0.69 1.0 T 9 -179.9510728 -0.438201E-05 0.749E-03 0.69 1.2 T 10 -179.9510738 -0.103636E-05 0.324E-03 0.69 2.7 T 11 -179.9510735 0.314305E-06 0.307E-03 0.69 2.8 T 12 -179.9510740 -0.505919E-06 0.132E-03 0.69 6.6 T 13 -179.9510740 -0.332129E-07 0.640E-04 0.69 13.6 T 14 -179.9510741 -0.487802E-08 0.356E-04 0.69 24.6 T SCC iter. ... 0 min, 0.370 sec gradient ... 0 min, 0.078 sec * total energy : -177.8861829 Eh change -0.6438141E-02 Eh gradient norm : 0.0504718 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.5881859 α lambda -0.1638148E-01 maximum displ.: 0.1998103 α in ANC's #24, #26, #70, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -179.9686377 -0.179969E+03 0.290E-01 0.68 0.0 T 2 -179.9524626 0.161751E-01 0.854E-01 0.59 1.0 T 3 -179.9720142 -0.195516E-01 0.183E-01 0.67 1.0 T 4 -179.9719079 0.106306E-03 0.209E-01 0.68 1.0 T 5 -179.9720614 -0.153438E-03 0.139E-01 0.68 1.0 T 6 -179.9728076 -0.746240E-03 0.440E-02 0.67 1.0 T 7 -179.9728183 -0.106842E-04 0.386E-02 0.68 1.0 T 8 -179.9728675 -0.491607E-04 0.162E-02 0.67 1.0 T 9 -179.9728698 -0.238314E-05 0.125E-02 0.67 1.0 T 10 -179.9728718 -0.199293E-05 0.850E-03 0.67 1.0 T 11 -179.9728748 -0.294534E-05 0.260E-03 0.67 3.4 T 12 -179.9728749 -0.761843E-07 0.242E-03 0.67 3.6 T 13 -179.9728750 -0.147140E-06 0.139E-03 0.67 6.3 T 14 -179.9728750 -0.383863E-07 0.631E-04 0.67 13.9 T 15 -179.9728750 -0.607355E-08 0.564E-04 0.67 15.5 T SCC iter. ... 0 min, 0.422 sec gradient ... 0 min, 0.086 sec * total energy : -177.9042793 Eh change -0.1809642E-01 Eh gradient norm : 0.0619936 Eh/α predicted -0.1102472E-01 ( -39.08%) displ. norm : 0.6210618 α lambda -0.2352458E-01 maximum displ.: 0.1566467 α in ANC's #18, #79, #24, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -179.9717706 -0.179972E+03 0.331E-01 0.59 0.0 T 2 -179.9581735 0.135970E-01 0.976E-01 0.54 1.0 T 3 -179.9752562 -0.170827E-01 0.187E-01 0.62 1.0 T 4 -179.9768043 -0.154804E-02 0.176E-01 0.59 1.0 T 5 -179.9765386 0.265676E-03 0.122E-01 0.61 1.0 T 6 -179.9770868 -0.548241E-03 0.494E-02 0.61 1.0 T 7 -179.9771052 -0.183589E-04 0.315E-02 0.61 1.0 T 8 -179.9771217 -0.164840E-04 0.143E-02 0.61 1.0 T 9 -179.9771264 -0.475447E-05 0.108E-02 0.61 1.0 T 10 -179.9771251 0.133742E-05 0.109E-02 0.61 1.0 T 11 -179.9771291 -0.404240E-05 0.318E-03 0.61 2.7 T 12 -179.9771289 0.207120E-06 0.343E-03 0.61 2.5 T 13 -179.9771294 -0.465183E-06 0.100E-03 0.61 8.7 T 14 -179.9771294 -0.195334E-07 0.620E-04 0.61 14.1 T 15 -179.9771294 0.244782E-08 0.534E-04 0.61 16.3 T SCC iter. ... 0 min, 0.465 sec gradient ... 0 min, 0.089 sec * total energy : -177.9203289 Eh change -0.1604966E-01 Eh gradient norm : 0.0689644 Eh/α predicted -0.1630837E-01 ( 1.61%) displ. norm : 0.7965056 α lambda -0.2891371E-01 maximum displ.: 0.1993253 α in ANC's #24, #26, #69, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -179.9508396 -0.179951E+03 0.740E-01 0.66 0.0 T 2 -179.7519199 0.198920E+00 0.305E+00 0.32 1.0 T 3 -179.9657309 -0.213811E+00 0.401E-01 0.54 1.0 T 4 -179.9716903 -0.595942E-02 0.349E-01 0.60 1.0 T 5 -179.9697260 0.196436E-02 0.320E-01 0.61 1.0 T 6 -179.9740156 -0.428965E-02 0.635E-02 0.56 1.0 T 7 -179.9741159 -0.100316E-03 0.707E-02 0.57 1.0 T 8 -179.9741378 -0.218506E-04 0.322E-02 0.57 1.0 T 9 -179.9741723 -0.345261E-04 0.220E-02 0.57 1.0 T 10 -179.9741774 -0.504450E-05 0.196E-02 0.57 1.0 T 11 -179.9741763 0.106751E-05 0.157E-02 0.57 1.0 T 12 -179.9741879 -0.115495E-04 0.553E-03 0.57 1.6 T 13 -179.9741889 -0.104986E-05 0.266E-03 0.57 3.3 T 14 -179.9741888 0.785289E-07 0.236E-03 0.57 3.7 T 15 -179.9741890 -0.193020E-06 0.111E-03 0.57 7.9 T 16 -179.9741890 -0.314488E-07 0.413E-04 0.57 21.2 T 17 -179.9741891 -0.692967E-08 0.134E-04 0.57 65.2 T SCC iter. ... 0 min, 0.434 sec gradient ... 0 min, 0.085 sec * total energy : -177.9322221 Eh change -0.1189321E-01 Eh gradient norm : 0.0815340 Eh/α predicted -0.2362860E-01 ( 98.67%) displ. norm : 0.5647457 α lambda -0.2164218E-01 maximum displ.: 0.1438137 α in ANC's #2, #80, #7, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -179.9559766 -0.179956E+03 0.652E-01 0.60 0.0 T 2 -179.7825269 0.173450E+00 0.259E+00 0.28 1.0 T 3 -179.9669837 -0.184457E+00 0.667E-01 0.49 1.0 T 4 -179.9765237 -0.953995E-02 0.116E-01 0.51 1.0 T 5 -179.9758988 0.624933E-03 0.171E-01 0.54 1.0 T 6 -179.9768947 -0.995942E-03 0.875E-02 0.52 1.0 T 7 -179.9769647 -0.700009E-04 0.322E-02 0.52 1.0 T 8 -179.9769710 -0.630797E-05 0.356E-02 0.53 1.0 T 9 -179.9770179 -0.469261E-04 0.138E-02 0.52 1.0 T 10 -179.9770225 -0.459682E-05 0.114E-02 0.53 1.0 T 11 -179.9770210 0.154476E-05 0.962E-03 0.53 1.0 T 12 -179.9770253 -0.427999E-05 0.306E-03 0.52 2.9 T 13 -179.9770254 -0.132664E-06 0.179E-03 0.53 4.9 T 14 -179.9770256 -0.161987E-06 0.122E-03 0.52 7.2 T 15 -179.9770256 -0.429964E-07 0.617E-04 0.53 14.2 T 16 -179.9770256 -0.599616E-08 0.234E-04 0.53 37.4 T SCC iter. ... 0 min, 0.368 sec gradient ... 0 min, 0.085 sec * total energy : -177.9475840 Eh change -0.1536188E-01 Eh gradient norm : 0.0813505 Eh/α predicted -0.1427234E-01 ( -7.09%) displ. norm : 0.7512832 α lambda -0.2956313E-01 maximum displ.: 0.2053242 α in ANC's #67, #133, #2, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -179.9775670 -0.179978E+03 0.437E-01 0.35 0.0 T 2 -179.9245883 0.529787E-01 0.147E+00 0.79 1.0 T 3 -179.9827256 -0.581372E-01 0.321E-01 0.53 1.0 T 4 -179.9859305 -0.320497E-02 0.203E-01 0.45 1.0 T 5 -179.9865125 -0.581956E-03 0.118E-01 0.46 1.0 T 6 -179.9865579 -0.454395E-04 0.985E-02 0.51 1.0 T 7 -179.9871134 -0.555426E-03 0.425E-02 0.49 1.0 T 8 -179.9871391 -0.257832E-04 0.395E-02 0.49 1.0 T 9 -179.9871508 -0.116348E-04 0.284E-02 0.49 1.0 T 10 -179.9871724 -0.216111E-04 0.138E-02 0.49 1.0 T 11 -179.9871777 -0.527617E-05 0.844E-03 0.49 1.0 T 12 -179.9871796 -0.195492E-05 0.452E-03 0.49 1.9 T 13 -179.9871798 -0.213160E-06 0.184E-03 0.49 4.7 T 14 -179.9871799 -0.637860E-07 0.978E-04 0.49 8.9 T 15 -179.9871799 -0.244015E-07 0.340E-04 0.49 25.7 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.076 sec * total energy : -177.9680966 Eh change -0.2051261E-01 Eh gradient norm : 0.0730581 Eh/α predicted -0.2312467E-01 ( 12.73%) displ. norm : 0.6989603 α lambda -0.2194898E-01 maximum displ.: 0.1781291 α in ANC's #37, #11, #39, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -179.8940653 -0.179894E+03 0.997E-01 0.27 0.0 T 2 -179.5471573 0.346908E+00 0.332E+00 0.06 1.0 T 3 -179.9421650 -0.395008E+00 0.128E+00 0.37 1.0 T 4 -179.9729650 -0.308000E-01 0.449E-01 0.38 1.0 T 5 -179.9784180 -0.545300E-02 0.288E-01 0.33 1.0 T 6 -179.9796717 -0.125361E-02 0.127E-01 0.28 1.0 T 7 -179.9800832 -0.411556E-03 0.592E-02 0.29 1.0 T 8 -179.9801465 -0.632636E-04 0.686E-02 0.29 1.0 T 9 -179.9802025 -0.559917E-04 0.396E-02 0.29 1.0 T 10 -179.9802225 -0.200352E-04 0.206E-02 0.29 1.0 T 11 -179.9802315 -0.895114E-05 0.170E-02 0.30 1.0 T 12 -179.9802383 -0.687694E-05 0.859E-03 0.29 1.0 T 13 -179.9802384 -0.820176E-07 0.537E-03 0.29 1.6 T 14 -179.9802387 -0.279014E-06 0.357E-03 0.29 2.4 T 15 -179.9802390 -0.347926E-06 0.148E-03 0.29 5.9 T 16 -179.9802391 -0.374597E-07 0.103E-03 0.29 8.5 T 17 -179.9802391 -0.411780E-07 0.464E-04 0.29 18.8 T 18 -179.9802391 -0.747178E-08 0.121E-04 0.29 72.4 T SCC iter. ... 0 min, 0.386 sec gradient ... 0 min, 0.076 sec * total energy : -177.9850656 Eh change -0.1696901E-01 Eh gradient norm : 0.0803166 Eh/α predicted -0.1633602E-01 ( -3.73%) displ. norm : 0.7244992 α lambda -0.2888311E-01 maximum displ.: 0.2014769 α in ANC's #37, #39, #1, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -179.9470074 -0.179947E+03 0.570E-01 0.33 0.0 T 2 -179.7890568 0.157951E+00 0.190E+00 0.05 1.0 T 3 -179.9592835 -0.170227E+00 0.755E-01 0.28 1.0 T 4 -179.9691675 -0.988403E-02 0.354E-01 0.35 1.0 T 5 -179.9707058 -0.153833E-02 0.271E-01 0.32 1.0 T 6 -179.9728509 -0.214511E-02 0.129E-01 0.29 1.0 T 7 -179.9732352 -0.384320E-03 0.557E-02 0.29 1.0 T 8 -179.9733039 -0.686717E-04 0.333E-02 0.27 1.0 T 9 -179.9733452 -0.412365E-04 0.204E-02 0.28 1.0 T 10 -179.9733522 -0.699491E-05 0.179E-02 0.28 1.0 T 11 -179.9733595 -0.737358E-05 0.805E-03 0.27 1.1 T 12 -179.9733603 -0.759637E-06 0.331E-03 0.27 2.6 T 13 -179.9733605 -0.178327E-06 0.411E-03 0.28 2.1 T 14 -179.9733604 0.453656E-07 0.222E-03 0.28 3.9 T 15 -179.9733606 -0.171161E-06 0.706E-04 0.28 12.4 T 16 -179.9733606 -0.243174E-07 0.471E-04 0.28 18.6 T SCC iter. ... 0 min, 0.626 sec gradient ... 0 min, 0.078 sec * total energy : -178.0023701 Eh change -0.1730451E-01 Eh gradient norm : 0.0992209 Eh/α predicted -0.2202192E-01 ( 27.26%) displ. norm : 0.6979383 α lambda -0.2429210E-01 maximum displ.: 0.1946973 α in ANC's #32, #2, #11, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -179.7201825 -0.179720E+03 0.260E+00 0.51 0.0 T 2 -179.3234547 0.396728E+00 0.692E+00 0.87 1.0 T 3 -179.8518856 -0.528431E+00 0.150E+00 0.46 1.0 T 4 -179.9578486 -0.105963E+00 0.778E-01 0.22 1.0 T 5 -179.9666519 -0.880327E-02 0.237E-01 0.12 1.0 T 6 -179.9659543 0.697536E-03 0.359E-01 0.16 1.0 T 7 -179.9682333 -0.227894E-02 0.647E-02 0.13 1.0 T 8 -179.9681973 0.359790E-04 0.820E-02 0.14 1.0 T 9 -179.9682812 -0.839447E-04 0.570E-02 0.13 1.0 T 10 -179.9683096 -0.284173E-04 0.536E-02 0.14 1.0 T 11 -179.9683605 -0.508613E-04 0.242E-02 0.13 1.0 T 12 -179.9683186 0.419125E-04 0.500E-02 0.13 1.0 T 13 -179.9683364 -0.178320E-04 0.376E-02 0.14 1.0 T 14 -179.9683684 -0.319419E-04 0.269E-03 0.13 3.2 T 15 -179.9683680 0.366107E-06 0.397E-03 0.13 2.2 T 16 -179.9683681 -0.150573E-06 0.368E-03 0.13 2.4 T 17 -179.9683686 -0.432177E-06 0.506E-04 0.13 17.3 T 18 -179.9683686 -0.456157E-08 0.207E-04 0.13 42.2 T SCC iter. ... 0 min, 0.605 sec gradient ... 0 min, 0.073 sec * total energy : -178.0229697 Eh change -0.2059954E-01 Eh gradient norm : 0.1096587 Eh/α predicted -0.1806261E-01 ( -12.32%) displ. norm : 0.7180905 α lambda -0.3792443E-01 maximum displ.: 0.1847629 α in ANC's #2, #67, #32, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -179.8101218 -0.179810E+03 0.234E+00 0.57 0.0 T 2 -179.3518656 0.458256E+00 0.660E+00 0.89 1.0 T 3 -179.8903964 -0.538531E+00 0.153E+00 0.34 1.0 T 4 -179.9667427 -0.763464E-01 0.838E-01 0.19 1.0 T 5 -179.9843688 -0.176260E-01 0.222E-01 0.15 1.0 T 6 -179.9841559 0.212882E-03 0.266E-01 0.14 1.0 T 7 -179.9839710 0.184836E-03 0.304E-01 0.15 1.0 T 8 -179.9853157 -0.134463E-02 0.214E-01 0.14 1.0 T 9 -179.9853534 -0.377350E-04 0.182E-01 0.14 1.0 T 10 -179.9859122 -0.558776E-03 0.104E-01 0.15 1.0 T 11 -179.9861486 -0.236384E-03 0.122E-02 0.14 1.0 T 12 -179.9860684 0.802047E-04 0.546E-02 0.14 1.0 T 13 -179.9861513 -0.829183E-04 0.136E-02 0.14 1.0 T 14 -179.9861541 -0.278820E-05 0.261E-03 0.14 3.4 T 15 -179.9861527 0.136915E-05 0.713E-03 0.14 1.2 T 16 -179.9861542 -0.152478E-05 0.198E-03 0.14 4.4 T 17 -179.9861542 0.464128E-07 0.280E-03 0.14 3.1 T 18 -179.9861543 -0.138403E-06 0.340E-04 0.14 25.7 T 19 -179.9861543 -0.219526E-08 0.744E-05 0.14 117.5 T SCC iter. ... 0 min, 0.416 sec gradient ... 0 min, 0.069 sec * total energy : -178.0494464 Eh change -0.2647667E-01 Eh gradient norm : 0.1115401 Eh/α predicted -0.2874016E-01 ( 8.55%) displ. norm : 0.7742770 α lambda -0.3266580E-01 maximum displ.: 0.1954568 α in ANC's #32, #2, #67, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -179.8512977 -0.179851E+03 0.185E+00 0.56 0.0 T 2 -179.5091798 0.342118E+00 0.566E+00 0.76 1.0 T 3 -179.9541155 -0.444936E+00 0.797E-01 0.19 1.0 T 4 -179.9976923 -0.435767E-01 0.266E-01 0.19 1.0 T 5 -179.9967017 0.990535E-03 0.255E-01 0.23 1.0 T 6 -179.9941359 0.256584E-02 0.421E-01 0.19 1.0 T 7 -179.9989667 -0.483084E-02 0.101E-01 0.19 1.0 T 8 -179.9985497 0.417064E-03 0.166E-01 0.21 1.0 T 9 -179.9992236 -0.673914E-03 0.686E-02 0.19 1.0 T 10 -179.9993145 -0.909317E-04 0.586E-02 0.19 1.0 T 11 -179.9993965 -0.819618E-04 0.387E-02 0.20 1.0 T 12 -179.9993335 0.629425E-04 0.588E-02 0.19 1.0 T 13 -179.9994594 -0.125845E-03 0.142E-02 0.20 1.0 T 14 -179.9994640 -0.460649E-05 0.688E-03 0.20 1.3 T 15 -179.9994648 -0.825196E-06 0.464E-03 0.20 1.9 T 16 -179.9994649 -0.708828E-07 0.402E-03 0.20 2.2 T 17 -179.9994645 0.389661E-06 0.545E-03 0.20 1.6 T 18 -179.9994653 -0.759890E-06 0.653E-04 0.20 13.4 T 19 -179.9994653 -0.738919E-08 0.700E-04 0.20 12.5 T SCC iter. ... 0 min, 0.402 sec gradient ... 0 min, 0.070 sec * total energy : -178.0676647 Eh change -0.1821830E-01 Eh gradient norm : 0.1409443 Eh/α predicted -0.2612457E-01 ( 43.40%) displ. norm : 0.6641038 α lambda -0.5736971E-01 maximum displ.: 0.1482043 α in ANC's #18, #82, #133, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -179.9702141 -0.179970E+03 0.599E-01 0.26 0.0 T 2 -179.8886027 0.816113E-01 0.160E+00 0.57 1.0 T 3 -179.9904626 -0.101860E+00 0.519E-01 0.26 1.0 T 4 -179.9963707 -0.590804E-02 0.203E-01 0.26 1.0 T 5 -179.9960529 0.317772E-03 0.157E-01 0.26 1.0 T 6 -179.9965469 -0.494046E-03 0.156E-01 0.26 1.0 T 7 -179.9976399 -0.109299E-02 0.761E-02 0.26 1.0 T 8 -179.9976579 -0.179814E-04 0.811E-02 0.26 1.0 T 9 -179.9976665 -0.858001E-05 0.666E-02 0.26 1.0 T 10 -179.9980375 -0.371032E-03 0.476E-02 0.26 1.0 T 11 -179.9980729 -0.353957E-04 0.512E-02 0.26 1.0 T 12 -179.9981128 -0.398450E-04 0.744E-02 0.25 1.0 T 13 -179.9982337 -0.120983E-03 0.244E-02 0.26 1.0 T 14 -179.9982367 -0.292898E-05 0.415E-02 0.25 1.0 T 15 -179.9982705 -0.338068E-04 0.173E-02 0.26 1.0 T 16 -179.9982677 0.280450E-05 0.229E-02 0.26 1.0 T 17 -179.9982847 -0.170602E-04 0.398E-03 0.26 2.2 T 18 -179.9982824 0.228860E-05 0.914E-03 0.26 1.0 T 19 -179.9982858 -0.331387E-05 0.174E-03 0.26 5.0 T 20 -179.9982859 -0.147418E-06 0.735E-04 0.26 11.9 T 21 -179.9982859 -0.308651E-07 0.185E-04 0.26 47.3 T SCC iter. ... 0 min, 0.563 sec gradient ... 0 min, 0.070 sec * total energy : -178.0897262 Eh change -0.2206159E-01 Eh gradient norm : 0.1311927 Eh/α predicted -0.4133587E-01 ( 87.37%) displ. norm : 0.6400871 α lambda -0.4483942E-01 maximum displ.: 0.1774723 α in ANC's #27, #82, #26, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -179.3383676 -0.179338E+03 0.270E+00 0.06 0.0 T 2 -178.4855202 0.852847E+00 0.734E+00 0.33 1.0 T 3 -179.6692818 -0.118376E+01 0.253E+00 0.08 1.0 T 4 -179.9579890 -0.288707E+00 0.798E-01 0.30 1.0 T 5 -179.9573316 0.657316E-03 0.109E+00 0.23 1.0 T 6 -179.9815911 -0.242595E-01 0.752E-01 0.20 1.0 T 7 -179.9946319 -0.130408E-01 0.580E-01 0.22 1.0 T 8 -180.0042514 -0.961953E-02 0.449E-01 0.24 1.0 T 9 -179.9471849 0.570665E-01 0.110E+00 0.24 1.0 T 10 -180.0050385 -0.578537E-01 0.545E-01 0.27 1.0 T 11 -180.0137048 -0.866629E-02 0.165E-01 0.26 1.0 T 12 -180.0115978 0.210700E-02 0.150E-01 0.25 1.0 T 13 -180.0070126 0.458518E-02 0.385E-01 0.26 1.0 T 14 -180.0149474 -0.793475E-02 0.100E-01 0.26 1.0 T 15 -180.0154987 -0.551303E-03 0.416E-02 0.25 1.0 T 16 -180.0153116 0.187058E-03 0.565E-02 0.26 1.0 T 17 -180.0152640 0.476253E-04 0.761E-02 0.25 1.0 T 18 -180.0154970 -0.232997E-03 0.297E-02 0.26 1.0 T 19 -180.0155569 -0.598637E-04 0.492E-03 0.26 1.8 T 20 -180.0155566 0.301945E-06 0.690E-03 0.26 1.3 T 21 -180.0155580 -0.148713E-05 0.492E-03 0.26 1.8 T 22 -180.0155594 -0.132847E-05 0.308E-03 0.26 2.8 T 23 -180.0155601 -0.686265E-06 0.380E-04 0.26 23.0 T 24 -180.0155601 -0.950590E-08 0.620E-04 0.26 14.1 T SCC iter. ... 0 min, 0.996 sec gradient ... 0 min, 0.070 sec * total energy : -178.1221645 Eh change -0.3243823E-01 Eh gradient norm : 0.2355833 Eh/α predicted -0.3160536E-01 ( -2.57%) displ. norm : 0.7620622 α lambda -0.9100521E-01 maximum displ.: 0.1829771 α in ANC's #252, #171, #158, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -178.5104483 -0.178510E+03 0.318E+00 0.07 0.0 T 2 -178.1389796 0.371469E+00 0.667E+00 0.94 1.0 T 3 -179.6135043 -0.147452E+01 0.182E+00 0.35 1.0 T 4 -179.9087983 -0.295294E+00 0.166E+00 0.25 1.0 T 5 -179.9951986 -0.864003E-01 0.104E+00 0.23 1.0 T 6 -180.0251757 -0.299771E-01 0.619E-01 0.24 1.0 T 7 -180.0468413 -0.216656E-01 0.505E-01 0.22 1.0 T 8 -180.0724176 -0.255764E-01 0.309E-01 0.18 1.0 T 9 -180.0797434 -0.732577E-02 0.181E-01 0.19 1.0 T 10 -180.0053865 0.743569E-01 0.906E-01 0.17 1.0 T 11 -180.0811165 -0.757300E-01 0.137E-01 0.18 1.0 T 12 -180.0022671 0.788494E-01 0.819E-01 0.17 1.0 T 13 -180.0619287 -0.596616E-01 0.553E-01 0.18 1.0 T 14 -180.0826477 -0.207190E-01 0.833E-02 0.19 1.0 T 15 -180.0793366 0.331106E-02 0.249E-01 0.18 1.0 T 16 -180.0780614 0.127527E-02 0.250E-01 0.18 1.0 T 17 -180.0829050 -0.484361E-02 0.259E-02 0.18 1.0 T 18 -180.0829182 -0.132576E-04 0.193E-02 0.19 1.0 T 19 -180.0829187 -0.411215E-06 0.184E-02 0.18 1.0 T 20 -180.0826774 0.241254E-03 0.587E-02 0.18 1.0 T 21 -180.0829352 -0.257807E-03 0.104E-02 0.19 1.0 T 22 -180.0829508 -0.155699E-04 0.441E-03 0.19 2.0 T 23 -180.0829523 -0.149547E-05 0.226E-03 0.19 3.9 T 24 -180.0829522 0.117948E-06 0.243E-03 0.19 3.6 T 25 -180.0829526 -0.397410E-06 0.847E-04 0.19 10.3 T 26 -180.0829526 -0.340416E-07 0.639E-04 0.19 13.7 T SCC iter. ... 0 min, 0.578 sec gradient ... 0 min, 0.069 sec * total energy : -178.1850908 Eh change -0.6292630E-01 Eh gradient norm : 0.2424448 Eh/α predicted -0.7192771E-01 ( 14.30%) displ. norm : 0.6378315 α lambda -0.7946758E-01 maximum displ.: 0.1170982 α in ANC's #67, #148, #33, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -179.7110602 -0.179711E+03 0.269E+00 0.07 0.0 T 2 -178.6688561 0.104220E+01 0.747E+00 0.23 1.0 T 3 -179.7480149 -0.107916E+01 0.246E+00 0.17 1.0 T 4 -180.0093013 -0.261286E+00 0.119E+00 0.33 1.0 T 5 -180.0901869 -0.808855E-01 0.598E-01 0.19 1.0 T 6 -180.0716894 0.184975E-01 0.604E-01 0.09 1.0 T 7 -180.0862840 -0.145946E-01 0.830E-01 0.16 1.0 T 8 -180.0595956 0.266884E-01 0.769E-01 0.15 1.0 T 9 -180.0878183 -0.282227E-01 0.625E-01 0.13 1.0 T 10 -180.1218094 -0.339910E-01 0.252E-01 0.16 1.0 T 11 -180.1066057 0.152037E-01 0.373E-01 0.14 1.0 T 12 -180.1283737 -0.217680E-01 0.118E-01 0.15 1.0 T 13 -180.0894790 0.388947E-01 0.749E-01 0.16 1.0 T 14 -180.1277495 -0.382704E-01 0.129E-01 0.16 1.0 T 15 -180.1253915 0.235799E-02 0.179E-01 0.15 1.0 T 16 -180.1213213 0.407018E-02 0.344E-01 0.15 1.0 T 17 -180.1246404 -0.331914E-02 0.175E-01 0.16 1.0 T 18 -180.1268871 -0.224669E-02 0.157E-01 0.16 1.0 T 19 -180.1292021 -0.231494E-02 0.427E-02 0.16 1.0 T 20 -180.1292675 -0.654147E-04 0.305E-02 0.15 1.0 T 21 -180.1290744 0.193061E-03 0.598E-02 0.15 1.0 T 22 -180.1291452 -0.708212E-04 0.431E-02 0.16 1.0 T 23 -180.1292550 -0.109733E-03 0.270E-02 0.16 1.0 T 24 -180.1293178 -0.628340E-04 0.786E-03 0.16 1.1 T 25 -180.1293225 -0.464811E-05 0.438E-03 0.16 2.0 T 26 -180.1293238 -0.131043E-05 0.927E-04 0.16 9.4 T 27 -180.1293238 -0.203823E-07 0.440E-04 0.16 19.8 T 28 -180.1293238 -0.180410E-07 0.313E-04 0.16 27.9 T SCC iter. ... 0 min, 0.600 sec gradient ... 0 min, 0.078 sec * total energy : -178.2591912 Eh change -0.7410038E-01 Eh gradient norm : 0.2188457 Eh/α predicted -0.5589865E-01 ( -24.56%) displ. norm : 0.8666861 α lambda -0.1557323E+00 maximum displ.: 0.2110276 α in ANC's #380, #67, #145, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -179.7207967 -0.179721E+03 0.222E+00 0.08 0.0 T 2 -165.6310465 0.140898E+02 0.876E+00 0.20 1.0 T 3 -179.6969869 -0.140659E+02 0.214E+00 0.40 1.0 T 4 -180.0410968 -0.344110E+00 0.990E-01 0.13 1.0 T 5 -180.1964048 -0.155308E+00 0.807E-01 0.19 1.0 T 6 -180.0909253 0.105480E+00 0.138E+00 0.12 1.0 T 7 -180.2357774 -0.144852E+00 0.693E-01 0.18 1.0 T 8 -179.7089205 0.526857E+00 0.167E+00 0.10 1.0 T 9 -179.9880433 -0.279123E+00 0.124E+00 0.11 1.0 T 10 -180.2395037 -0.251460E+00 0.420E-01 0.11 1.0 T 11 -180.2399952 -0.491571E-03 0.513E-01 0.17 1.0 T 12 -180.2298886 0.101067E-01 0.535E-01 0.15 1.0 T 13 -180.2492524 -0.193639E-01 0.184E-01 0.15 1.0 T 14 -180.2460994 0.315307E-02 0.489E-01 0.14 1.0 T 15 -180.2455399 0.559512E-03 0.389E-01 0.14 1.0 T 16 -180.2517199 -0.618008E-02 0.161E-01 0.13 1.0 T 17 -180.2522658 -0.545864E-03 0.145E-01 0.14 1.0 T 18 -180.2534527 -0.118686E-02 0.115E-01 0.14 1.0 T 19 -180.2545632 -0.111051E-02 0.416E-02 0.14 1.0 T 20 -180.2544175 0.145666E-03 0.652E-02 0.14 1.0 T 21 -180.2546260 -0.208484E-03 0.428E-02 0.14 1.0 T 22 -180.2547644 -0.138452E-03 0.876E-03 0.14 1.0 T 23 -180.2547648 -0.333441E-06 0.957E-03 0.14 1.0 T 24 -180.2547676 -0.282856E-05 0.400E-03 0.14 2.2 T 25 -180.2547692 -0.160069E-05 0.135E-03 0.14 6.5 T 26 -180.2547692 0.468418E-07 0.218E-03 0.14 4.0 T 27 -180.2547692 -0.422181E-07 0.141E-03 0.14 6.2 T 28 -180.2547692 -0.488457E-07 0.349E-04 0.14 25.1 T 29 -180.2547693 -0.289270E-08 0.106E-04 0.14 82.1 T SCC iter. ... 0 min, 1.071 sec gradient ... 0 min, 0.073 sec * total energy : -178.3383906 Eh change -0.7919947E-01 Eh gradient norm : 0.3885005 Eh/α predicted -0.1363549E+00 ( 72.17%) displ. norm : 0.7093775 α lambda -0.1443384E+00 maximum displ.: 0.2336918 α in ANC's #80, #82, #67, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -174.7451460 -0.174745E+03 0.476E+00 0.12 0.0 T 2 -168.9823768 0.576277E+01 0.766E+00 0.27 1.0 T 3 -178.0592881 -0.907691E+01 0.408E+00 0.44 1.0 T 4 -179.0468339 -0.987546E+00 0.274E+00 0.77 1.0 T 5 -179.3199083 -0.273074E+00 0.243E+00 0.32 1.0 T 6 -179.7422167 -0.422308E+00 0.177E+00 0.42 1.0 T 7 -179.9119748 -0.169758E+00 0.133E+00 0.16 1.0 T 8 -179.9475846 -0.356098E-01 0.135E+00 0.20 1.0 T 9 -180.0651043 -0.117520E+00 0.103E+00 0.10 1.0 T 10 -180.0871333 -0.220290E-01 0.996E-01 0.06 1.0 T 11 -180.1245500 -0.374168E-01 0.104E+00 0.05 1.0 T 12 -180.2343163 -0.109766E+00 0.581E-01 0.10 1.0 T 13 -180.2439148 -0.959853E-02 0.500E-01 0.10 1.0 T 14 -180.2129497 0.309652E-01 0.686E-01 0.07 1.0 T 15 -180.1816864 0.312633E-01 0.106E+00 0.13 1.0 T 16 -180.2000718 -0.183855E-01 0.101E+00 0.13 1.0 T 17 -180.2134759 -0.134041E-01 0.768E-01 0.11 1.0 T 18 -180.2066390 0.683687E-02 0.753E-01 0.10 1.0 T 19 -180.1411853 0.654538E-01 0.103E+00 0.11 1.0 T 20 -180.1805790 -0.393937E-01 0.835E-01 0.10 1.0 T 21 -180.2657942 -0.852153E-01 0.384E-01 0.09 1.0 T 22 -180.2681759 -0.238170E-02 0.421E-01 0.10 1.0 T 23 -180.2661420 0.203393E-02 0.340E-01 0.09 1.0 T 24 -180.2732695 -0.712753E-02 0.285E-01 0.09 1.0 T 25 -180.2816847 -0.841511E-02 0.159E-01 0.09 1.0 T 26 -180.2839437 -0.225904E-02 0.108E-01 0.09 1.0 T 27 -180.2849996 -0.105588E-02 0.495E-02 0.09 1.0 T 28 -180.2851977 -0.198116E-03 0.525E-02 0.09 1.0 T 29 -180.2854284 -0.230670E-03 0.146E-02 0.09 1.0 T 30 -180.2854115 0.168863E-04 0.176E-02 0.09 1.0 T 31 -180.2854483 -0.368493E-04 0.197E-03 0.09 4.4 T 32 -180.2854490 -0.626373E-06 0.137E-03 0.09 6.4 T 33 -180.2854465 0.247035E-05 0.523E-03 0.09 1.7 T 34 -180.2854490 -0.248205E-05 0.130E-03 0.09 6.7 T 35 -180.2854489 0.992723E-07 0.166E-03 0.09 5.3 T 36 -180.2854491 -0.201148E-06 0.585E-04 0.09 14.9 T 37 -180.2854491 -0.298771E-07 0.259E-04 0.09 33.7 T SCC iter. ... 0 min, 0.766 sec gradient ... 0 min, 0.076 sec * total energy : -178.4240777 Eh change -0.8568709E-01 Eh gradient norm : 0.3113375 Eh/α predicted -0.1084859E+00 ( 26.61%) displ. norm : 0.6799596 α lambda -0.1555924E+00 maximum displ.: 0.1208574 α in ANC's #32, #172, #377, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -177.1153025 -0.177115E+03 0.371E+00 0.10 0.0 T 2 -173.7906088 0.332469E+01 0.749E+00 0.39 1.0 T 3 -178.7602461 -0.496964E+01 0.318E+00 0.26 1.0 T 4 -179.5605832 -0.800337E+00 0.235E+00 0.71 1.0 T 5 -179.8113339 -0.250751E+00 0.171E+00 0.46 1.0 T 6 -179.9724028 -0.161069E+00 0.138E+00 0.22 1.0 T 7 -180.2855244 -0.313122E+00 0.695E-01 0.09 1.0 T 8 -180.2486199 0.369045E-01 0.942E-01 0.05 1.0 T 9 -180.2914256 -0.428057E-01 0.493E-01 0.09 1.0 T 10 -180.1764255 0.115000E+00 0.133E+00 0.24 1.0 T 11 -180.1834989 -0.707340E-02 0.117E+00 0.17 1.0 T 12 -180.2470891 -0.635902E-01 0.764E-01 0.10 1.0 T 13 -180.0144530 0.232636E+00 0.158E+00 0.00 1.0 T 14 -180.1289110 -0.114458E+00 0.124E+00 0.03 1.0 T 15 -180.2317577 -0.102847E+00 0.862E-01 0.09 1.0 T 16 -180.2782694 -0.465117E-01 0.878E-01 0.11 1.0 T 17 -180.2846912 -0.642175E-02 0.582E-01 0.09 1.0 T 18 -180.3054022 -0.207110E-01 0.551E-01 0.08 1.0 T 19 -180.3370758 -0.316736E-01 0.137E-01 0.07 1.0 T 20 -180.3371137 -0.378862E-04 0.124E-01 0.07 1.0 T 21 -180.3379765 -0.862806E-03 0.951E-02 0.07 1.0 T 22 -180.3383145 -0.337972E-03 0.110E-01 0.07 1.0 T 23 -180.3378945 0.419946E-03 0.103E-01 0.07 1.0 T 24 -180.3392169 -0.132234E-02 0.290E-02 0.07 1.0 T 25 -180.3393161 -0.992136E-04 0.161E-02 0.07 1.0 T 26 -180.3392298 0.862546E-04 0.365E-02 0.07 1.0 T 27 -180.3393304 -0.100537E-03 0.137E-02 0.07 1.0 T 28 -180.3393465 -0.161209E-04 0.487E-03 0.07 1.8 T 29 -180.3393472 -0.718826E-06 0.500E-03 0.07 1.7 T 30 -180.3393491 -0.188031E-05 0.232E-03 0.07 3.8 T 31 -180.3393495 -0.416543E-06 0.200E-03 0.07 4.4 T 32 -180.3393496 -0.991757E-07 0.148E-03 0.07 5.9 T 33 -180.3393498 -0.236001E-06 0.735E-04 0.07 11.9 T 34 -180.3393499 -0.388283E-07 0.407E-04 0.07 21.4 T SCC iter. ... 0 min, 0.973 sec gradient ... 0 min, 0.076 sec * total energy : -178.5224262 Eh change -0.9834850E-01 Eh gradient norm : 0.2810572 Eh/α predicted -0.1137649E+00 ( 15.68%) displ. norm : 0.7934266 α lambda -0.1516796E+00 maximum displ.: 0.2140556 α in ANC's #172, #179, #231, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -180.2648144 -0.180265E+03 0.197E+00 0.06 0.0 T 2 -172.8783178 0.738650E+01 0.840E+00 0.05 1.0 T 3 -179.6828728 -0.680455E+01 0.199E+00 0.05 1.0 T 4 -180.0969883 -0.414116E+00 0.202E+00 0.15 1.0 T 5 -180.2833079 -0.186320E+00 0.117E+00 0.13 1.0 T 6 -179.8718803 0.411428E+00 0.268E+00 0.04 1.0 T 7 -180.2990036 -0.427123E+00 0.171E+00 0.02 1.0 T 8 -180.0384083 0.260595E+00 0.201E+00 0.01 1.0 T 9 -179.9203050 0.118103E+00 0.173E+00 0.03 1.0 T 10 -180.2965712 -0.376266E+00 0.108E+00 0.07 1.0 T 11 -180.3798422 -0.832709E-01 0.802E-01 0.06 1.0 T 12 -180.0920943 0.287748E+00 0.135E+00 0.04 1.0 T 13 -180.3895006 -0.297406E+00 0.108E+00 0.08 1.0 T 14 -180.4495257 -0.600251E-01 0.865E-01 0.08 1.0 T 15 -180.4611093 -0.115835E-01 0.473E-01 0.05 1.0 T 16 -180.4781081 -0.169988E-01 0.362E-01 0.03 1.0 T 17 -180.4799140 -0.180585E-02 0.221E-01 0.03 1.0 T 18 -180.4833094 -0.339547E-02 0.158E-01 0.05 1.0 T 19 -180.4792838 0.402561E-02 0.249E-01 0.04 1.0 T 20 -180.4844913 -0.520745E-02 0.148E-01 0.05 1.0 T 21 -180.4836534 0.837841E-03 0.129E-01 0.04 1.0 T 22 -180.4849465 -0.129308E-02 0.107E-01 0.04 1.0 T 23 -180.4854903 -0.543765E-03 0.853E-02 0.04 1.0 T 24 -180.4863479 -0.857627E-03 0.527E-02 0.05 1.0 T 25 -180.4866966 -0.348664E-03 0.338E-02 0.04 1.0 T 26 -180.4867627 -0.660943E-04 0.292E-02 0.05 1.0 T 27 -180.4864308 0.331828E-03 0.489E-02 0.04 1.0 T 28 -180.4868247 -0.393886E-03 0.192E-02 0.04 1.0 T 29 -180.4868912 -0.664304E-04 0.585E-03 0.04 1.5 T 30 -180.4868966 -0.541251E-05 0.429E-03 0.04 2.0 T 31 -180.4868978 -0.120859E-05 0.181E-03 0.04 4.8 T 32 -180.4868981 -0.294639E-06 0.618E-04 0.04 14.1 T 33 -180.4868981 -0.273107E-07 0.535E-04 0.04 16.3 T SCC iter. ... 0 min, 1.054 sec gradient ... 0 min, 0.069 sec * total energy : -178.6494618 Eh change -0.1270356E+00 Eh gradient norm : 0.2394032 Eh/α predicted -0.1235829E+00 ( -2.72%) displ. norm : 0.8414841 α lambda -0.1516839E+00 maximum displ.: 0.2052652 α in ANC's #172, #2, #47, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -180.3306993 -0.180331E+03 0.188E+00 0.02 0.0 T 2 -172.9303240 0.740038E+01 0.795E+00 0.27 1.0 T 3 -179.7898583 -0.685953E+01 0.202E+00 0.40 1.0 T 4 -180.3193987 -0.529540E+00 0.165E+00 0.19 1.0 T 5 -180.3971896 -0.777909E-01 0.128E+00 0.17 1.0 T 6 -180.5319412 -0.134752E+00 0.812E-01 0.07 1.0 T 7 -180.3523157 0.179625E+00 0.130E+00 0.02 1.0 T 8 -180.4928741 -0.140558E+00 0.119E+00 0.01 1.0 T 9 -180.5344062 -0.415321E-01 0.104E+00 0.00 1.0 T 10 -180.5496139 -0.152077E-01 0.883E-01 0.01 1.0 T 11 -180.5030495 0.465644E-01 0.955E-01 0.03 1.0 T 12 -180.3498964 0.153153E+00 0.116E+00 0.01 1.0 T 13 -180.6135072 -0.263611E+00 0.519E-01 0.03 1.0 T 14 -180.3472608 0.266246E+00 0.114E+00 0.01 1.0 T 15 -180.6051477 -0.257887E+00 0.509E-01 0.02 1.0 T 16 -180.6357400 -0.305923E-01 0.508E-01 0.03 1.0 T 17 -180.6447466 -0.900663E-02 0.497E-01 0.05 1.0 T 18 -180.6448383 -0.916759E-04 0.319E-01 0.04 1.0 T 19 -180.6525951 -0.775673E-02 0.184E-01 0.04 1.0 T 20 -180.6538536 -0.125853E-02 0.135E-01 0.05 1.0 T 21 -180.6552152 -0.136160E-02 0.104E-01 0.04 1.0 T 22 -180.6555722 -0.357058E-03 0.963E-02 0.04 1.0 T 23 -180.6569287 -0.135647E-02 0.426E-02 0.04 1.0 T 24 -180.6570250 -0.963109E-04 0.361E-02 0.04 1.0 T 25 -180.6571316 -0.106622E-03 0.191E-02 0.04 1.0 T 26 -180.6571087 0.229774E-04 0.203E-02 0.04 1.0 T 27 -180.6571605 -0.517944E-04 0.129E-02 0.04 1.0 T 28 -180.6571868 -0.262893E-04 0.547E-03 0.04 1.6 T 29 -180.6571884 -0.163832E-05 0.396E-03 0.04 2.2 T 30 -180.6571893 -0.868820E-06 0.283E-03 0.04 3.1 T 31 -180.6571905 -0.123379E-05 0.736E-04 0.04 11.9 T 32 -180.6571906 -0.782224E-07 0.299E-04 0.04 29.2 T 33 -180.6571906 -0.972710E-08 0.204E-04 0.04 42.9 T SCC iter. ... 0 min, 0.626 sec gradient ... 0 min, 0.079 sec * total energy : -178.7622648 Eh change -0.1128031E+00 Eh gradient norm : 0.2272200 Eh/α predicted -0.1295455E+00 ( 14.84%) displ. norm : 0.8575895 α lambda -0.1405076E+00 maximum displ.: 0.1997322 α in ANC's #172, #24, #47, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -180.3759719 -0.180376E+03 0.162E+00 0.04 0.0 T 2 -178.9579759 0.141800E+01 0.361E+00 0.38 1.0 T 3 -180.3172747 -0.135930E+01 0.193E+00 0.04 1.0 T 4 -180.3717622 -0.544875E-01 0.149E+00 0.29 1.0 T 5 -180.6243054 -0.252543E+00 0.118E+00 0.07 1.0 T 6 -180.5096786 0.114627E+00 0.144E+00 0.16 1.0 T 7 -180.6487412 -0.139063E+00 0.104E+00 0.07 1.0 T 8 -180.4248023 0.223939E+00 0.150E+00 0.07 1.0 T 9 -180.6452847 -0.220482E+00 0.108E+00 0.13 1.0 T 10 -180.6913858 -0.461011E-01 0.820E-01 0.02 1.0 T 11 -180.7760907 -0.847049E-01 0.510E-01 0.04 1.0 T 12 -180.7579945 0.180962E-01 0.619E-01 0.02 1.0 T 13 -180.7337404 0.242541E-01 0.653E-01 0.03 1.0 T 14 -180.7836443 -0.499039E-01 0.407E-01 0.02 1.0 T 15 -180.7653823 0.182620E-01 0.548E-01 0.03 1.0 T 16 -180.8075847 -0.422025E-01 0.203E-01 0.04 1.0 T 17 -180.8110400 -0.345522E-02 0.127E-01 0.03 1.0 T 18 -180.8116126 -0.572609E-03 0.105E-01 0.03 1.0 T 19 -180.8120675 -0.454950E-03 0.861E-02 0.02 1.0 T 20 -180.8129789 -0.911361E-03 0.410E-02 0.02 1.0 T 21 -180.8130957 -0.116783E-03 0.357E-02 0.03 1.0 T 22 -180.8132275 -0.131850E-03 0.199E-02 0.02 1.0 T 23 -180.8132609 -0.333973E-04 0.116E-02 0.02 1.0 T 24 -180.8132794 -0.185154E-04 0.582E-03 0.02 1.5 T 25 -180.8132837 -0.429259E-05 0.253E-03 0.03 3.5 T 26 -180.8132845 -0.786978E-06 0.123E-03 0.03 7.1 T 27 -180.8132847 -0.152835E-06 0.822E-04 0.03 10.6 T 28 -180.8132847 -0.712266E-07 0.426E-04 0.03 20.5 T SCC iter. ... 0 min, 0.963 sec gradient ... 0 min, 0.084 sec * total energy : -178.8572097 Eh change -0.9494494E-01 Eh gradient norm : 0.3693331 Eh/α predicted -0.1219227E+00 ( 28.41%) displ. norm : 0.7729027 α lambda -0.1787929E+00 maximum displ.: 0.1476288 α in ANC's #172, #174, #47, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -180.5123695 -0.180512E+03 0.198E+00 0.01 0.0 T 2 -179.3473446 0.116502E+01 0.423E+00 1.00 1.0 T 3 -179.1408806 0.206464E+00 0.312E+00 0.02 1.0 T 4 -180.4574651 -0.131658E+01 0.138E+00 0.38 1.0 T 5 -180.6785455 -0.221080E+00 0.140E+00 0.21 1.0 T 6 -180.7067769 -0.282315E-01 0.119E+00 0.05 1.0 T 7 -180.7134609 -0.668391E-02 0.111E+00 0.09 1.0 T 8 -180.8648008 -0.151340E+00 0.709E-01 0.01 1.0 T 9 -180.7692836 0.955172E-01 0.956E-01 0.01 1.0 T 10 -180.9150230 -0.145739E+00 0.446E-01 0.01 1.0 T 11 -180.6289773 0.286046E+00 0.118E+00 0.03 1.0 T 12 -180.9393274 -0.310350E+00 0.237E-01 0.02 1.0 T 13 -180.9052230 0.341044E-01 0.455E-01 0.05 1.0 T 14 -180.9332891 -0.280660E-01 0.278E-01 0.00 1.0 T 15 -180.9466363 -0.133473E-01 0.138E-01 0.01 1.0 T 16 -180.9473086 -0.672238E-03 0.112E-01 0.01 1.0 T 17 -180.9478736 -0.564975E-03 0.894E-02 0.01 1.0 T 18 -180.9491259 -0.125235E-02 0.502E-02 0.01 1.0 T 19 -180.9486170 0.508900E-03 0.604E-02 0.01 1.0 T 20 -180.9483990 0.217980E-03 0.730E-02 0.01 1.0 T 21 -180.9490709 -0.671857E-03 0.460E-02 0.01 1.0 T 22 -180.9492577 -0.186834E-03 0.383E-02 0.01 1.0 T 23 -180.9495355 -0.277804E-03 0.183E-02 0.01 1.0 T 24 -180.9495553 -0.197474E-04 0.143E-02 0.01 1.0 T 25 -180.9495800 -0.247267E-04 0.978E-03 0.01 1.0 T 26 -180.9495962 -0.161907E-04 0.616E-03 0.01 1.4 T 27 -180.9496028 -0.665385E-05 0.389E-03 0.01 2.2 T 28 -180.9496062 -0.334674E-05 0.104E-03 0.01 8.4 T 29 -180.9496064 -0.193247E-06 0.387E-04 0.01 22.5 T 30 -180.9496063 0.352215E-07 0.525E-04 0.01 16.6 T SCC iter. ... 0 min, 0.812 sec gradient ... 0 min, 0.086 sec * total energy : -178.9836116 Eh change -0.1264018E+00 Eh gradient norm : 0.2941103 Eh/α predicted -0.1428000E+00 ( 12.97%) displ. norm : 0.8435522 α lambda -0.2019114E+00 maximum displ.: 0.1918108 α in ANC's #2, #82, #1, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -172.7880407 -0.172788E+03 0.595E+00 0.01 0.0 T 2 -149.8790174 0.229090E+02 0.107E+01 0.05 1.0 T 3 -176.6000540 -0.267210E+02 0.557E+00 0.50 1.0 T 4 -178.0941131 -0.149406E+01 0.400E+00 0.33 1.0 T 5 -179.2851538 -0.119104E+01 0.308E+00 0.21 1.0 T 6 -180.1279036 -0.842750E+00 0.233E+00 0.14 1.0 T 7 -179.7529898 0.374914E+00 0.226E+00 0.28 1.0 T 8 -180.4958782 -0.742888E+00 0.185E+00 0.03 1.0 T 9 -180.3626182 0.133260E+00 0.180E+00 0.06 1.0 T 10 -180.4625141 -0.998959E-01 0.153E+00 0.14 1.0 T 11 -180.5748193 -0.112305E+00 0.152E+00 0.04 1.0 T 12 -180.6443279 -0.695086E-01 0.139E+00 0.02 1.0 T 13 -180.6529947 -0.866680E-02 0.131E+00 0.07 1.0 T 14 -180.7750986 -0.122104E+00 0.988E-01 0.02 1.0 T 15 -180.8067344 -0.316357E-01 0.727E-01 0.01 1.0 T 16 -179.9187000 0.888034E+00 0.206E+00 0.02 1.0 T 17 -180.7005995 -0.781900E+00 0.106E+00 0.01 1.0 T 18 -180.5757788 0.124821E+00 0.130E+00 0.03 1.0 T 19 -180.4376059 0.138173E+00 0.159E+00 0.06 1.0 T 20 -180.4589781 -0.213722E-01 0.168E+00 0.08 1.0 T 21 -179.8546727 0.604305E+00 0.209E+00 0.02 1.0 T 22 -180.8505151 -0.995842E+00 0.474E-01 0.01 1.0 T 23 -180.7436567 0.106858E+00 0.911E-01 0.01 1.0 T 24 -180.8844539 -0.140797E+00 0.234E-01 0.02 1.0 T 25 -180.8622379 0.222160E-01 0.353E-01 0.02 1.0 T 26 -180.8791127 -0.168748E-01 0.287E-01 0.00 1.0 T 27 -180.8776379 0.147478E-02 0.307E-01 0.02 1.0 T 28 -180.8861624 -0.852449E-02 0.201E-01 0.01 1.0 T 29 -180.8914234 -0.526102E-02 0.105E-01 0.02 1.0 T 30 -180.8915441 -0.120683E-03 0.915E-02 0.01 1.0 T 31 -180.8930385 -0.149438E-02 0.275E-02 0.01 1.0 T 32 -180.8925328 0.505693E-03 0.560E-02 0.01 1.0 T 33 -180.8931603 -0.627485E-03 0.146E-02 0.01 1.0 T 34 -180.8930532 0.107107E-03 0.271E-02 0.01 1.0 T 35 -180.8931226 -0.693725E-04 0.201E-02 0.01 1.0 T 36 -180.8930622 0.603531E-04 0.259E-02 0.01 1.0 T 37 -180.8931527 -0.904583E-04 0.147E-02 0.01 1.0 T 38 -180.8931620 -0.929714E-05 0.127E-02 0.01 1.0 T 39 -180.8931833 -0.213316E-04 0.768E-03 0.01 1.1 T 40 -180.8931950 -0.116610E-04 0.326E-03 0.01 2.7 T 41 -180.8931959 -0.959216E-06 0.163E-03 0.01 5.4 T 42 -180.8931963 -0.421989E-06 0.473E-04 0.01 18.5 T 43 -180.8931964 -0.348555E-07 0.360E-04 0.01 24.3 T SCC iter. ... 0 min, 0.844 sec gradient ... 0 min, 0.085 sec * total energy : -179.0094877 Eh change -0.2587615E-01 Eh gradient norm : 0.5675903 Eh/α predicted -0.1727937E+00 ( 567.77%) displ. norm : 0.5589370 α lambda -0.2094844E+00 maximum displ.: 0.1112676 α in ANC's #252, #15, #279, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -179.2489084 -0.179249E+03 0.275E+00 0.46 0.0 T 2 -151.0313893 0.282175E+02 0.110E+01 0.55 1.0 T 3 -180.0090133 -0.289776E+02 0.282E+00 0.17 1.0 T 4 -180.6137503 -0.604737E+00 0.194E+00 0.09 1.0 T 5 -180.5255389 0.882114E-01 0.183E+00 0.15 1.0 T 6 -180.6698102 -0.144271E+00 0.161E+00 0.21 1.0 T 7 -180.7382135 -0.684033E-01 0.140E+00 0.16 1.0 T 8 -180.8811103 -0.142897E+00 0.117E+00 0.18 1.0 T 9 -180.7641830 0.116927E+00 0.133E+00 0.07 1.0 T 10 -180.7824958 -0.183127E-01 0.125E+00 0.03 1.0 T 11 -180.9827520 -0.200256E+00 0.803E-01 0.04 1.0 T 12 -180.9384148 0.443372E-01 0.880E-01 0.01 1.0 T 13 -181.0205767 -0.821619E-01 0.551E-01 0.02 1.0 T 14 -181.0589192 -0.383425E-01 0.355E-01 0.04 1.0 T 15 -181.0173700 0.415492E-01 0.509E-01 0.03 1.0 T 16 -181.0528185 -0.354484E-01 0.362E-01 0.03 1.0 T 17 -181.0662308 -0.134123E-01 0.246E-01 0.02 1.0 T 18 -181.0795535 -0.133228E-01 0.144E-01 0.01 1.0 T 19 -181.0805780 -0.102443E-02 0.112E-01 0.03 1.0 T 20 -181.0821228 -0.154482E-02 0.523E-02 0.02 1.0 T 21 -181.0821281 -0.527522E-05 0.506E-02 0.02 1.0 T 22 -181.0824815 -0.353482E-03 0.253E-02 0.02 1.0 T 23 -181.0820861 0.395482E-03 0.557E-02 0.01 1.0 T 24 -181.0825444 -0.458325E-03 0.157E-02 0.02 1.0 T 25 -181.0825386 0.574501E-05 0.167E-02 0.02 1.0 T 26 -181.0825862 -0.475996E-04 0.120E-02 0.02 1.0 T 27 -181.0825029 0.833211E-04 0.236E-02 0.02 1.0 T 28 -181.0825058 -0.284013E-05 0.207E-02 0.02 1.0 T 29 -181.0825944 -0.886682E-04 0.970E-03 0.02 1.0 T 30 -181.0826136 -0.192049E-04 0.446E-03 0.02 2.0 T 31 -181.0826158 -0.214661E-05 0.240E-03 0.02 3.6 T 32 -181.0826164 -0.603875E-06 0.122E-03 0.02 7.2 T 33 -181.0826166 -0.222160E-06 0.627E-04 0.02 13.9 T 34 -181.0826162 0.405103E-06 0.149E-03 0.02 5.9 T 35 -181.0826167 -0.474130E-06 0.341E-04 0.02 25.6 T SCC iter. ... 0 min, 1.328 sec gradient ... 0 min, 0.090 sec * total energy : -179.1464744 Eh change -0.1369867E+00 Eh gradient norm : 0.3029240 Eh/α predicted -0.1374648E+00 ( 0.35%) displ. norm : 0.7735777 α lambda -0.1860086E+00 maximum displ.: 0.1641566 α in ANC's #67, #44, #2, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -179.5318033 -0.179532E+03 0.228E+00 0.39 0.0 T 2 -158.2922176 0.212396E+02 0.871E+00 0.23 1.0 T 3 -179.9409386 -0.216487E+02 0.301E+00 0.43 1.0 T 4 -180.6549920 -0.714053E+00 0.190E+00 0.25 1.0 T 5 -180.7279552 -0.729632E-01 0.148E+00 0.16 1.0 T 6 -180.7324643 -0.450908E-02 0.156E+00 0.12 1.0 T 7 -180.9839879 -0.251524E+00 0.108E+00 0.24 1.0 T 8 -180.9112849 0.727030E-01 0.115E+00 0.07 1.0 T 9 -181.0292173 -0.117932E+00 0.958E-01 0.16 1.0 T 10 -181.0893119 -0.600945E-01 0.759E-01 0.12 1.0 T 11 -181.1158308 -0.265190E-01 0.639E-01 0.07 1.0 T 12 -181.1464123 -0.305815E-01 0.447E-01 0.05 1.0 T 13 -181.1207250 0.256873E-01 0.565E-01 0.03 1.0 T 14 -181.1378564 -0.171314E-01 0.472E-01 0.00 1.0 T 15 -181.1545148 -0.166584E-01 0.365E-01 0.06 1.0 T 16 -181.1692171 -0.147023E-01 0.211E-01 0.02 1.0 T 17 -181.1412166 0.280005E-01 0.447E-01 0.01 1.0 T 18 -181.1548242 -0.136076E-01 0.363E-01 0.07 1.0 T 19 -181.1707863 -0.159621E-01 0.166E-01 0.04 1.0 T 20 -181.1723140 -0.152775E-02 0.135E-01 0.03 1.0 T 21 -181.1688801 0.343390E-02 0.181E-01 0.03 1.0 T 22 -181.1729112 -0.403111E-02 0.108E-01 0.02 1.0 T 23 -181.1746722 -0.176099E-02 0.429E-02 0.02 1.0 T 24 -181.1744269 0.245288E-03 0.559E-02 0.03 1.0 T 25 -181.1747923 -0.365403E-03 0.288E-02 0.02 1.0 T 26 -181.1748541 -0.617475E-04 0.221E-02 0.02 1.0 T 27 -181.1748745 -0.204326E-04 0.197E-02 0.02 1.0 T 28 -181.1748507 0.238213E-04 0.229E-02 0.02 1.0 T 29 -181.1749033 -0.526037E-04 0.134E-02 0.02 1.0 T 30 -181.1749320 -0.286920E-04 0.407E-03 0.02 2.1 T 31 -181.1749347 -0.272545E-05 0.147E-03 0.02 6.0 T 32 -181.1749343 0.400489E-06 0.196E-03 0.02 4.5 T 33 -181.1749348 -0.489113E-06 0.952E-04 0.02 9.2 T 34 -181.1749350 -0.137573E-06 0.233E-04 0.02 37.5 T SCC iter. ... 0 min, 0.861 sec gradient ... 0 min, 0.086 sec * total energy : -179.2015130 Eh change -0.5503858E-01 Eh gradient norm : 0.5319211 Eh/α predicted -0.1486603E+00 ( 170.10%) displ. norm : 0.6473690 α lambda -0.2173221E+00 maximum displ.: 0.1375107 α in ANC's #31, #79, #44, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -181.0466693 -0.181047E+03 0.151E+00 0.05 0.0 T 2 -179.1160489 0.193062E+01 0.422E+00 0.77 1.0 T 3 -180.5003004 -0.138425E+01 0.227E+00 0.44 1.0 T 4 -181.1612862 -0.660986E+00 0.117E+00 0.33 1.0 T 5 -180.9596285 0.201658E+00 0.160E+00 0.05 1.0 T 6 -181.1449866 -0.185358E+00 0.987E-01 0.09 1.0 T 7 -181.1193776 0.256089E-01 0.112E+00 0.15 1.0 T 8 -181.2946664 -0.175289E+00 0.632E-01 0.09 1.0 T 9 -181.2607246 0.339418E-01 0.735E-01 0.05 1.0 T 10 -181.3170355 -0.563109E-01 0.468E-01 0.04 1.0 T 11 -181.3497741 -0.327386E-01 0.150E-01 0.04 1.0 T 12 -181.3128463 0.369278E-01 0.483E-01 0.02 1.0 T 13 -181.3481922 -0.353459E-01 0.167E-01 0.02 1.0 T 14 -181.3494354 -0.124323E-02 0.159E-01 0.02 1.0 T 15 -181.3524651 -0.302972E-02 0.869E-02 0.03 1.0 T 16 -181.3522064 0.258684E-03 0.932E-02 0.03 1.0 T 17 -181.3532214 -0.101502E-02 0.568E-02 0.03 1.0 T 18 -181.3523497 0.871761E-03 0.890E-02 0.03 1.0 T 19 -181.3525663 -0.216566E-03 0.834E-02 0.03 1.0 T 20 -181.3528935 -0.327277E-03 0.678E-02 0.03 1.0 T 21 -181.3536710 -0.777455E-03 0.204E-02 0.03 1.0 T 22 -181.3536209 0.501147E-04 0.270E-02 0.03 1.0 T 23 -181.3537181 -0.972496E-04 0.119E-02 0.03 1.0 T 24 -181.3537247 -0.661601E-05 0.101E-02 0.03 1.0 T 25 -181.3537410 -0.162887E-04 0.257E-03 0.03 3.4 T 26 -181.3537340 0.703954E-05 0.682E-03 0.03 1.3 T 27 -181.3537400 -0.601992E-05 0.362E-03 0.03 2.4 T 28 -181.3537419 -0.189343E-05 0.108E-03 0.03 8.1 T 29 -181.3537415 0.387906E-06 0.186E-03 0.03 4.7 T 30 -181.3537420 -0.522932E-06 0.609E-04 0.03 14.4 T 31 -181.3537421 -0.413328E-07 0.327E-04 0.03 26.7 T SCC iter. ... 0 min, 0.843 sec gradient ... 0 min, 0.079 sec * total energy : -179.3776723 Eh change -0.1761594E+00 Eh gradient norm : 0.4541914 Eh/α predicted -0.1541994E+00 ( -12.47%) displ. norm : 0.8449070 α lambda -0.3404372E+00 maximum displ.: 0.2387629 α in ANC's #296, #310, #309, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -181.1043202 -0.181104E+03 0.179E+00 0.22 0.0 T 2 -178.8729970 0.223132E+01 0.438E+00 0.41 1.0 T 3 -181.2295668 -0.235657E+01 0.168E+00 0.39 1.0 T 4 -181.1560618 0.735050E-01 0.143E+00 0.05 1.0 T 5 -181.1791595 -0.230977E-01 0.146E+00 0.04 1.0 T 6 -181.3329776 -0.153818E+00 0.113E+00 0.04 1.0 T 7 -181.4637560 -0.130778E+00 0.694E-01 0.03 1.0 T 8 -181.4405113 0.232447E-01 0.879E-01 0.16 1.0 T 9 -181.4351612 0.535008E-02 0.851E-01 0.02 1.0 T 10 -181.4275264 0.763484E-02 0.874E-01 0.08 1.0 T 11 -181.5136130 -0.860866E-01 0.482E-01 0.01 1.0 T 12 -181.5411693 -0.275563E-01 0.253E-01 0.02 1.0 T 13 -181.5027113 0.384580E-01 0.515E-01 0.02 1.0 T 14 -181.5489689 -0.462576E-01 0.151E-01 0.02 1.0 T 15 -181.5494740 -0.505097E-03 0.143E-01 0.05 1.0 T 16 -181.5465926 0.288143E-02 0.197E-01 0.03 1.0 T 17 -181.5508683 -0.427576E-02 0.112E-01 0.03 1.0 T 18 -181.5512277 -0.359399E-03 0.107E-01 0.03 1.0 T 19 -181.5529292 -0.170148E-02 0.388E-02 0.04 1.0 T 20 -181.5529720 -0.428136E-04 0.388E-02 0.04 1.0 T 21 -181.5521417 0.830359E-03 0.693E-02 0.04 1.0 T 22 -181.5518715 0.270206E-03 0.782E-02 0.04 1.0 T 23 -181.5503840 0.148749E-02 0.185E-01 0.04 1.0 T 24 -181.5455318 0.485216E-02 0.308E-01 0.04 1.0 T 25 -181.5544080 -0.887617E-02 0.619E-02 0.03 1.0 T 26 -181.5547496 -0.341656E-03 0.598E-02 0.04 1.0 T 27 -181.5546950 0.546136E-04 0.566E-02 0.04 1.0 T 28 -181.5547734 -0.784115E-04 0.643E-02 0.04 1.0 T 29 -181.5551426 -0.369205E-03 0.575E-02 0.04 1.0 T 30 -181.5551965 -0.538047E-04 0.571E-02 0.04 1.0 T 31 -181.5553701 -0.173613E-03 0.535E-02 0.04 1.0 T 32 -181.5554472 -0.771492E-04 0.503E-02 0.04 1.0 T 33 -181.5556268 -0.179634E-03 0.216E-02 0.04 1.0 T 34 -181.5556394 -0.125886E-04 0.480E-03 0.04 1.8 T 35 -181.5556406 -0.113569E-05 0.388E-03 0.04 2.3 T 36 -181.5556410 -0.447440E-06 0.237E-03 0.04 3.7 T 37 -181.5556412 -0.150108E-06 0.137E-03 0.04 6.4 T 38 -181.5556412 -0.520930E-07 0.189E-04 0.04 46.2 T 39 -181.5556412 0.414303E-09 0.291E-04 0.04 30.0 T SCC iter. ... 0 min, 1.036 sec gradient ... 0 min, 0.084 sec * total energy : -179.5277003 Eh change -0.1500280E+00 Eh gradient norm : 0.7945689 Eh/α predicted -0.2917326E+00 ( 94.45%) displ. norm : 0.6814101 α lambda -0.3092262E+00 maximum displ.: 0.1463531 α in ANC's #296, #31, #313, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -180.6838847 -0.180684E+03 0.248E+00 0.15 0.0 T 2 -166.4244687 0.142594E+02 0.868E+00 0.25 1.0 T 3 -180.4189264 -0.139945E+02 0.278E+00 0.14 1.0 T 4 -181.2624098 -0.843483E+00 0.191E+00 0.16 1.0 T 5 -180.8505344 0.411875E+00 0.224E+00 0.14 1.0 T 6 -181.6143131 -0.763779E+00 0.134E+00 0.29 1.0 T 7 -181.6546759 -0.403628E-01 0.108E+00 0.03 1.0 T 8 -181.4863056 0.168370E+00 0.137E+00 0.27 1.0 T 9 -181.7076495 -0.221344E+00 0.855E-01 0.19 1.0 T 10 -181.7270087 -0.193592E-01 0.826E-01 0.01 1.0 T 11 -181.2764964 0.450512E+00 0.170E+00 0.04 1.0 T 12 -181.4556227 -0.179126E+00 0.143E+00 0.02 1.0 T 13 -181.3373977 0.118225E+00 0.161E+00 0.07 1.0 T 14 -181.6983027 -0.360905E+00 0.968E-01 0.02 1.0 T 15 -181.5423124 0.155990E+00 0.146E+00 0.05 1.0 T 16 -181.7965294 -0.254217E+00 0.340E-01 0.02 1.0 T 17 -181.6739855 0.122544E+00 0.929E-01 0.03 1.0 T 18 -181.6474586 0.265269E-01 0.110E+00 0.11 1.0 T 19 -181.7083410 -0.608824E-01 0.924E-01 0.04 1.0 T 20 -181.7407913 -0.324503E-01 0.801E-01 0.01 1.0 T 21 -181.7607558 -0.199646E-01 0.661E-01 0.02 1.0 T 22 -181.7704809 -0.972503E-02 0.559E-01 0.02 1.0 T 23 -181.7994106 -0.289298E-01 0.279E-01 0.01 1.0 T 24 -181.7862263 0.131844E-01 0.442E-01 0.03 1.0 T 25 -181.7734448 0.127814E-01 0.537E-01 0.02 1.0 T 26 -181.7972153 -0.237704E-01 0.331E-01 0.02 1.0 T 27 -181.8092246 -0.120093E-01 0.171E-01 0.02 1.0 T 28 -181.8020171 0.720750E-02 0.288E-01 0.03 1.0 T 29 -181.8090281 -0.701106E-02 0.162E-01 0.02 1.0 T 30 -181.8087404 0.287738E-03 0.171E-01 0.03 1.0 T 31 -181.8120971 -0.335667E-02 0.829E-02 0.02 1.0 T 32 -181.8127038 -0.606758E-03 0.409E-02 0.02 1.0 T 33 -181.8128525 -0.148708E-03 0.294E-02 0.02 1.0 T 34 -181.8128505 0.198592E-05 0.301E-02 0.02 1.0 T 35 -181.8124934 0.357112E-03 0.528E-02 0.02 1.0 T 36 -181.8125999 -0.106440E-03 0.621E-02 0.02 1.0 T 37 -181.8123250 0.274882E-03 0.650E-02 0.02 1.0 T 38 -181.8121379 0.187125E-03 0.694E-02 0.02 1.0 T 39 -181.8126310 -0.493087E-03 0.458E-02 0.02 1.0 T 40 -181.8128808 -0.249832E-03 0.279E-02 0.02 1.0 T 41 -181.8130198 -0.138988E-03 0.168E-02 0.02 1.0 T 42 -181.8131007 -0.808797E-04 0.172E-02 0.02 1.0 T 43 -181.8131883 -0.876104E-04 0.195E-02 0.02 1.0 T 44 -181.8131711 0.171669E-04 0.188E-02 0.02 1.0 T 45 -181.8130484 0.122683E-03 0.151E-02 0.02 1.0 T 46 -181.8129076 0.140795E-03 0.137E-02 0.02 1.0 T 47 -181.8129133 -0.563212E-05 0.135E-02 0.02 1.0 T 48 -181.8130135 -0.100202E-03 0.140E-02 0.02 1.0 T 49 -181.8131451 -0.131673E-03 0.184E-02 0.02 1.0 T 50 -181.8129918 0.153283E-03 0.135E-02 0.02 1.0 T 51 -181.8128598 0.132035E-03 0.159E-02 0.02 1.0 T 52 -181.8127174 0.142398E-03 0.279E-02 0.02 1.0 T 53 -181.8126988 0.185816E-04 0.299E-02 0.02 1.0 T 54 -181.8127184 -0.195835E-04 0.276E-02 0.02 1.0 T 55 -181.8128357 -0.117322E-03 0.165E-02 0.02 1.0 T 56 -181.8129219 -0.861939E-04 0.122E-02 0.02 1.0 T 57 -181.8130153 -0.933915E-04 0.128E-02 0.02 1.0 T 58 -181.8131930 -0.177643E-03 0.193E-02 0.02 1.0 T 59 -181.8132931 -0.100172E-03 0.226E-02 0.02 1.0 T 60 -181.8133113 -0.181633E-04 0.232E-02 0.02 1.0 T 61 -181.8132763 0.350420E-04 0.221E-02 0.02 1.0 T 62 -181.8131646 0.111650E-03 0.184E-02 0.02 1.0 T 63 -181.8130496 0.114989E-03 0.148E-02 0.02 1.0 T 64 -181.8129713 0.782728E-04 0.132E-02 0.02 1.0 T 65 -181.8129362 0.351458E-04 0.132E-02 0.02 1.0 T 66 -181.8128111 0.125052E-03 0.194E-02 0.02 1.0 T 67 -181.8126856 0.125547E-03 0.316E-02 0.02 1.0 T 68 -181.8123393 0.346277E-03 0.713E-02 0.02 1.0 T 69 -181.8085649 0.377443E-02 0.411E-01 0.03 1.0 T 70 -180.1385118 0.167005E+01 0.719E+00 0.03 1.0 T 71 -180.0608640 0.776478E-01 0.751E+00 0.03 1.0 T 72 -175.7839713 0.427689E+01 0.149E+01 0.31 1.0 T 73 -176.2660625 -0.482091E+00 0.143E+01 0.23 1.0 T 74 -176.1355445 0.130518E+00 0.145E+01 0.26 1.0 T 75 -176.8281969 -0.692652E+00 0.128E+01 0.11 1.0 T 76 -175.3584137 0.146978E+01 0.154E+01 0.32 1.0 T 77 -177.6182810 -0.225987E+01 0.115E+01 0.11 1.0 T 78 -176.3905873 0.122769E+01 0.137E+01 0.19 1.0 T 79 -181.7310711 -0.534048E+01 0.192E+00 0.03 1.0 T 80 -176.7591533 0.497192E+01 0.129E+01 0.11 1.0 T 81 -181.3843206 -0.462517E+01 0.419E+00 0.03 1.0 T 82 -95.7945667 0.855898E+02 0.129E+02 0.04 1.0 T 83 -152.7950271 -0.570005E+02 0.480E+01 0.32 1.0 T 84 -66.3478835 0.864471E+02 0.216E+02 0.16 1.0 T 85 -31.9183745 0.344295E+02 0.393E+02 0.16 1.0 T 86 -30.0649569 0.185342E+01 0.396E+02 0.09 1.0 T 87 -36.9846781 -0.691972E+01 0.352E+02 0.07 1.0 T 88 -34.7821118 0.220257E+01 0.357E+02 0.05 1.0 T 89 -5.9873768 0.287947E+02 0.561E+02 0.19 1.0 T 90 -13.3501034 -0.736273E+01 0.501E+02 0.30 1.0 T 91 -66.4609030 -0.531108E+02 0.221E+02 0.06 1.0 T 92 -49.7777508 0.166832E+02 0.289E+02 0.13 1.0 T 93 -40.4473569 0.933039E+01 0.333E+02 0.06 1.0 T 94 -31.8665065 0.858085E+01 0.386E+02 0.06 1.0 T 95 -26.6595646 0.520694E+01 0.422E+02 0.02 1.0 T 96 -27.7345629 -0.107500E+01 0.389E+02 0.20 1.0 T 97 -29.4924694 -0.175791E+01 0.410E+02 0.21 1.0 T 98 -28.8000506 0.692419E+00 0.387E+02 0.14 1.0 T 99 -65.7267139 -0.369267E+02 0.233E+02 0.14 1.0 T 100 -51.8162451 0.139105E+02 0.282E+02 0.05 1.0 T 101 -77.6538068 -0.258376E+02 0.202E+02 0.02 1.0 T 102 -22.1366990 0.555171E+02 0.433E+02 0.03 1.0 T 103 -40.5695721 -0.184329E+02 0.299E+02 0.12 1.0 T 104 -77.5293024 -0.369597E+02 0.169E+02 0.28 1.0 T 105 -80.8865547 -0.335725E+01 0.159E+02 0.07 1.0 T 106 -71.5151189 0.937144E+01 0.202E+02 0.09 1.0 T 107 -116.6744245 -0.451593E+02 0.745E+01 0.04 1.0 T 108 -84.7868802 0.318875E+02 0.144E+02 0.00 1.0 T 109 -161.1470094 -0.763601E+02 0.444E+01 0.13 1.0 T 110 -69.9776340 0.911694E+02 0.372E+02 0.24 1.0 T 111 -107.4608365 -0.374832E+02 0.210E+02 0.49 1.0 T 112 -117.5797606 -0.101189E+02 0.180E+02 0.05 1.0 T 113 -23.2103905 0.943694E+02 0.579E+02 0.11 1.0 T 114 -22.4873159 0.723075E+00 0.678E+02 0.04 1.0 T 115 -13.3249350 0.916238E+01 0.729E+02 0.05 1.0 T 116 5.4485320 0.187735E+02 0.832E+02 0.21 1.0 T 117 15.1146408 0.966611E+01 0.924E+02 0.06 1.0 T 118 15.6637025 0.549062E+00 0.929E+02 0.09 1.0 T 119 6.0724913 -0.959121E+01 0.833E+02 0.66 1.0 T 120 26.0149813 0.199425E+02 0.111E+03 0.29 1.0 T 121 27.1714499 0.115647E+01 0.132E+03 0.57 1.0 T 122 27.2461712 0.747214E-01 0.133E+03 0.65 1.0 T 123 28.9059236 0.165975E+01 0.126E+03 0.23 1.0 T 124 25.4131045 -0.349282E+01 0.105E+03 0.27 1.0 T 125 26.8639661 0.145086E+01 0.139E+03 1.89 1.0 T 126 32.4667196 0.560275E+01 0.122E+03 1.32 1.0 T 127 29.2012258 -0.326549E+01 0.167E+03 0.36 1.0 T 128 25.7798681 -0.342136E+01 0.113E+03 0.77 1.0 T 129 19.3536159 -0.642625E+01 0.244E+03 0.94 1.0 T 130 39.2138873 0.198603E+02 0.139E+03 1.61 1.0 T 131 32.3719242 -0.684196E+01 0.244E+03 1.88 1.0 T 132 32.4052448 0.333206E-01 0.166E+03 0.46 1.0 T 133 39.4664449 0.706120E+01 0.217E+03 0.79 1.0 T 134 30.6043702 -0.886207E+01 0.241E+03 1.67 1.0 T 135 39.6746986 0.907033E+01 0.209E+03 0.10 1.0 T 136 40.2136778 0.538979E+00 0.237E+03 0.10 1.0 T 137 34.6617959 -0.555188E+01 0.247E+03 0.92 1.0 T 138 41.9109621 0.724917E+01 0.267E+03 1.62 1.0 T 139 41.7951475 -0.115815E+00 0.275E+03 0.38 1.0 T 140 41.8098124 0.146649E-01 0.270E+03 0.38 1.0 T 141 31.8904268 -0.991939E+01 0.258E+03 0.23 1.0 T 142 41.9936974 0.101033E+02 0.257E+03 2.91 1.0 T 143 41.9020944 -0.916029E-01 0.236E+03 0.67 1.0 T 144 27.2708198 -0.146313E+02 0.206E+03 0.93 1.0 T 145 24.2377575 -0.303306E+01 0.148E+03 0.72 1.0 T 146 24.2923752 0.546177E-01 0.149E+03 0.79 1.0 T 147 29.6407502 0.534838E+01 0.223E+03 0.16 1.0 T 148 22.1133516 -0.752740E+01 0.232E+03 0.96 1.0 T 149 25.7707572 0.365741E+01 0.244E+03 0.81 1.0 T 150 25.4372324 -0.333525E+00 0.242E+03 0.21 1.0 T 151 23.1685362 -0.226870E+01 0.317E+03 2.26 1.0 T 152 13.0312796 -0.101373E+02 0.170E+03 1.22 1.0 T 153 24.3402481 0.113090E+02 0.271E+03 0.29 1.0 T 154 26.5623421 0.222209E+01 0.364E+03 0.45 1.0 T 155 27.1321978 0.569856E+00 0.307E+03 1.78 1.0 T 156 20.0997497 -0.703245E+01 0.405E+03 0.94 1.0 T 157 29.8900673 0.979032E+01 0.364E+03 4.15 1.0 T 158 37.8014383 0.791137E+01 0.399E+03 1.77 1.0 T 159 32.1852777 -0.561616E+01 0.517E+03 1.71 1.0 T 160 45.3320602 0.131468E+02 0.475E+03 1.56 1.0 T 161 31.5074408 -0.138246E+02 0.613E+03 5.64 1.0 T 162 44.4795180 0.129721E+02 0.570E+03 0.82 1.0 T 163 33.9886389 -0.104909E+02 0.654E+03 3.17 1.0 T 164 39.8705388 0.588190E+01 0.717E+03 0.60 1.0 T 165 40.3100416 0.439503E+00 0.785E+03 6.41 1.0 T 166 44.6029056 0.429286E+01 0.833E+03 9.81 1.0 T 167 47.9490224 0.334612E+01 0.880E+03 9.54 1.0 T 168 47.9861720 0.371496E-01 0.883E+03 8.49 1.0 T 169 47.9857210 -0.451030E-03 0.883E+03 8.49 1.0 T 170 48.1026904 0.116969E+00 0.908E+03 2.23 1.0 T 171 48.1042713 0.158094E-02 0.909E+03 2.03 1.0 T 172 58.2577592 0.101535E+02 0.107E+04 4.89 1.0 T 173 52.0758263 -0.618193E+01 0.985E+03 12.64 1.0 T 174 34.2279654 -0.178479E+02 0.594E+03 1.57 1.0 T 175 34.3089106 0.809451E-01 0.334E+03 1.09 1.0 T 176 30.8268524 -0.348206E+01 0.289E+03 0.84 1.0 T 177 29.7499900 -0.107686E+01 0.666E+03 2.95 1.0 T 178 31.5442867 0.179430E+01 0.538E+03 2.09 1.0 T 179 19.2883221 -0.122560E+02 0.587E+03 2.00 1.0 T 180 2.2604412 -0.170279E+02 0.251E+03 1.41 1.0 T 181 -47.4906707 -0.497511E+02 0.120E+03 0.48 1.0 T 182 17.8802486 0.653709E+02 0.345E+03 0.34 1.0 T 183 17.5088715 -0.371377E+00 0.450E+03 2.29 1.0 T 184 3.5632903 -0.139456E+02 0.358E+03 1.36 1.0 T 185 -4.8316868 -0.839498E+01 0.273E+03 0.36 1.0 T 186 -45.4068726 -0.405752E+02 0.818E+02 0.25 1.0 T 187 17.5887163 0.629956E+02 0.231E+03 1.72 1.0 T 188 -3.9681645 -0.215569E+02 0.271E+03 0.28 1.0 T 189 12.5775321 0.165457E+02 0.309E+03 2.09 1.0 T 190 -27.8587974 -0.404363E+02 0.192E+03 1.02 1.0 T 191 -64.8957936 -0.370370E+02 0.861E+02 0.59 1.0 T 192 -10.5705772 0.543252E+02 0.163E+03 0.96 1.0 T 193 5.6430885 0.162137E+02 0.240E+03 1.58 1.0 T 194 -42.6996014 -0.483427E+02 0.153E+03 0.52 1.0 T 195 4.2904328 0.469900E+02 0.199E+03 0.42 1.0 T 196 -64.9737119 -0.692641E+02 0.562E+02 0.45 1.0 T 197 -36.6791079 0.282946E+02 0.101E+03 0.67 1.0 T 198 13.4838483 0.501630E+02 0.243E+03 2.52 1.0 T 199 -44.1858638 -0.576697E+02 0.116E+03 0.49 1.0 T 200 -25.7817865 0.184041E+02 0.133E+03 0.36 1.0 T 201 -37.3619198 -0.115801E+02 0.135E+03 0.12 1.0 T 202 -82.8353770 -0.454735E+02 0.648E+02 0.61 1.0 T 203 -11.6936780 0.711417E+02 0.145E+03 0.23 1.0 T 204 1.1345473 0.128282E+02 0.174E+03 0.18 1.0 T 205 -58.7262920 -0.598608E+02 0.101E+03 0.23 1.0 T 206 8.6546311 0.673809E+02 0.108E+02 0.05 1.0 T 207 20.0538175 0.113992E+02 0.170E+03 0.66 1.0 T 208 -22.5689025 -0.426227E+02 0.201E+02 0.21 1.0 T 209 50.7002032 0.732691E+02 0.148E+03 1.09 1.0 T 210 63.3555034 0.126553E+02 0.304E+03 2.00 1.0 T 211 93.6061656 0.302507E+02 0.563E+03 2.66 1.0 T 212 90.1233342 -0.348283E+01 0.572E+03 0.96 1.0 T 213 -19.8399441 -0.109963E+03 0.207E+03 1.49 1.0 T 214 60.4385872 0.802785E+02 0.341E+03 1.18 1.0 T 215 46.2066615 -0.142319E+02 0.305E+03 0.68 1.0 T 216 82.2404132 0.360338E+02 0.490E+03 0.45 1.0 T 217 49.5911634 -0.326492E+02 0.333E+03 0.57 1.0 T 218 60.1359760 0.105448E+02 0.356E+03 1.02 1.0 T 219 63.5815115 0.344554E+01 0.401E+03 0.80 1.0 T 220 62.7402877 -0.841224E+00 0.426E+03 2.43 1.0 T 221 58.4017846 -0.433850E+01 0.381E+03 2.41 1.0 T 222 50.0067888 -0.839500E+01 0.346E+03 1.25 1.0 T 223 61.1925204 0.111857E+02 0.381E+03 0.75 1.0 T 224 59.1600712 -0.203245E+01 0.282E+03 7.54 1.0 T 225 74.1967253 0.150367E+02 0.477E+03 2.33 1.0 T 226 73.8238542 -0.372871E+00 0.439E+02 0.36 1.0 T 227 97.3127743 0.234889E+02 0.486E+02 0.46 1.0 T 228 93.8912253 -0.342155E+01 0.549E+03 3.95 1.0 T 229 172.4400394 0.785488E+02 0.329E+02 0.51 1.0 T 230 -15.4214132 -0.187861E+03 0.150E+03 0.72 1.0 T 231 60.7252617 0.761467E+02 0.305E+03 1.71 1.0 T 232 7.9060737 -0.528192E+02 0.266E+03 1.02 1.0 T 233 58.0903338 0.501843E+02 0.334E+03 0.46 1.0 T 234 -52.4661919 -0.110557E+03 0.109E+03 0.64 1.0 T 235 74.3887895 0.126855E+03 0.206E+03 1.49 1.0 T 236 80.1324499 0.574366E+01 0.174E+03 2.45 1.0 T 237 91.5708288 0.114384E+02 0.486E+03 1.34 1.0 T 238 87.1997487 -0.437108E+01 0.251E+02 0.11 1.0 T 239 81.4751682 -0.572458E+01 0.143E+03 0.05 1.0 T 240 68.2911541 -0.131840E+02 0.307E+03 1.26 1.0 T 241 65.8906482 -0.240051E+01 0.390E+03 1.35 1.0 T 242 276.5919475 0.210701E+03 0.893E+01 0.06 1.0 T 243 -13.6708838 -0.290263E+03 0.115E+03 0.11 1.0 T 244 -91.9600543 -0.782892E+02 0.482E+02 0.19 1.0 T 245 89.7989502 0.181759E+03 0.631E+01 0.23 1.0 T 246 -40.7202895 -0.130519E+03 0.937E+02 0.25 1.0 T 247 98.4895172 0.139210E+03 0.144E+02 0.17 1.0 T 248 4.0231301 -0.944664E+02 0.193E+03 0.44 1.0 T 249 -37.4086133 -0.414317E+02 0.167E+02 0.03 1.0 T 250 64.1576886 0.101566E+03 0.291E+03 2.52 1.0 T SCC iter. ... 0 min, 6.399 sec gradient ... 0 min, 0.093 sec ================ final structure: ================ 131 xtb: 6.5.1 (b24c23e) N -3.11930412685427 -3.36927362644300 1.57567160278304 C -2.80677287130746 -4.46761171782108 0.65887002553779 C -2.46294466656491 -5.72064320501602 1.42619367283582 N -3.52788164476450 -6.05773906269504 2.39921778004988 C 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-2.26552738869727 -6.57185398927358 0.74755448380673 C 1.97289947722421 1.01620308659703 2.79190690656551 C 0.89337136380859 1.99792284975206 3.24372140686608 C -0.03295332355266 1.43363621254380 4.30962814715635 O -0.69581129423393 0.22180172750690 3.86378611537407 C -1.84181692954940 0.40439027085330 3.14621038461478 O -2.33064447899883 1.48906620173746 2.86209213914411 N -2.38590699120755 -0.81701163251224 2.84194400661061 C -3.43879344337015 -0.95095633256364 1.84787245657205 C -3.12627529126015 -2.06493025916481 0.84291291949628 C -4.19524689393763 -1.96443070359956 -0.29539402008633 C -3.70450920173974 -1.24850916783225 -1.56414196068669 C -2.87708363818421 -0.00494422077210 -1.24021874881722 C -1.62685069207959 -0.37551705505386 -0.40665202072444 C -1.73424530121775 -1.77778311642184 0.21467755402658 C -9.60578545625019 -0.52578820054141 10.68324774766174 C -9.33798592235601 -1.92486553691650 10.12935089490271 C -8.36628529048796 -1.87851924072689 8.96712754153235 O -8.16933396830374 -3.23578783264017 8.49780821572360 C -7.32970919657100 -3.36052227035988 7.43207978261379 O -6.75431589368611 -2.41185119404819 6.89690163004519 N -7.22841837064379 -4.65745817870847 7.05081459533699 C -6.33150930014383 -5.10573294101053 6.00142815134929 C -6.97574247782447 -5.39634702717554 4.61646266069898 C -7.77758783792728 -6.71123542258171 4.81814059431728 C -8.80193058743210 -7.12470339100816 3.74462158828404 C -9.46627957907681 -5.91124046935919 3.06786927714770 C -9.42308567692134 -4.69563333018179 3.99082884825349 C -7.97228571281376 -4.25282532375643 4.20855717871392 C -4.51059426281773 3.78319258126851 7.03318389489520 C -4.35686968732922 2.51625422955656 6.19319753875126 C -3.59569431035630 1.44162919396149 6.94479357719465 O -3.48083515131759 0.29764598736374 6.06971417717478 C -2.73553717520107 -0.74527128893169 6.54891561447859 O -2.21591676941035 -0.77117123627266 7.65630542885960 N -2.70118961598337 -1.72800033537005 5.59616746820339 C -1.73192497228178 -2.80682816291617 5.65552148811410 C -2.24026980335510 -4.24848614556385 5.86848258621757 C -3.05145280879658 -4.32882691391460 7.18362421680635 C -2.25419260188913 -4.06710481007877 8.47178834183699 C -0.88920395240377 -4.79786574416718 8.50796711515585 C -0.74187324286539 -5.79102817901752 7.35361146770398 C -0.90133594176929 -5.07220155519952 6.01315279003844 H 2.59975911544891 0.69662822277046 3.63865378307493 H 2.63016165157388 1.47183438534876 2.03820847624754 H 1.52685434039850 0.11495847282364 2.34755453644002 H 0.28683967716164 2.32731161224280 2.38593306528435 H 1.35665103901033 2.90544992548094 3.66595219540027 H -0.79683859169100 2.16720296085037 4.60153198746029 H 0.52929048745450 1.11553109249917 5.19890052174682 H -1.76925489519596 -1.62596235097450 2.91771096208164 H -3.54703990902646 0.01488125269416 1.34098975547611 H -4.40351189209734 -1.17734475219218 2.32329725028141 H -4.54311032390811 -2.96710144418633 -0.56934519110449 H -5.08087266025807 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-4.36419535804986 5.88799095804986 H -7.07635129154701 -7.53380279238102 5.02873507530220 H -8.33821277374831 -6.55560262956989 5.75431011921764 H -9.57347391767586 -7.73581559708966 4.24008358482229 H -8.34025249039814 -7.77343271472766 2.98796986193431 H -8.92838784800213 -5.65336286616328 2.13948483433261 H -10.49793219805021 -6.15614847213659 2.77368574944769 H -9.90688769966414 -4.93541032177268 4.95372327789646 H -9.99233077216511 -3.85882695508610 3.55648681552743 H -7.95061803015591 -3.45061523831406 4.95951092206890 H -7.60524265380610 -3.81705291107646 3.27215161180349 H -5.06446534275045 4.55522716919562 6.48181954080364 H -3.53024682825859 4.20372453762684 7.30405882657773 H -5.05669188887194 3.58105228417180 7.96718265146018 H -5.34689404690372 2.12304155713215 5.91218531570693 H -3.82498512987198 2.73904170071922 5.25463182676030 H -4.11903483349182 1.14046594375453 7.86632171837496 H -2.58666845566745 1.78281585316497 7.22569599284312 H -4.63376274007866 -1.82337437749161 4.81445231965052 H -1.04182656513745 -2.57388662044304 6.47841508646551 H -1.14491925508242 -2.79626809272410 4.72181583727807 H -3.88596345879368 -3.61425554471996 7.11678010674195 H -3.50708650828900 -5.32948825993504 7.23268157708617 H -2.10301212009121 -2.98562319069796 8.59080232584173 H -2.87496111562810 -4.38604245440116 9.32382760092750 H -0.75000683233220 -5.31011715695055 9.47202954229677 H -0.07134833773385 -4.06151506805864 8.43179242832719 H -1.49127359828416 -6.59528361102173 7.45584379115209 H 0.24413247385746 -6.28122824979308 7.39537714945046 H -0.81313075990254 -5.77396643602285 5.17282776246406 H -0.04754007523360 -4.38169244953657 5.90428918581394 N -5.30181557358950 -2.39121362460417 4.28350124805635 H -5.98125982553705 -2.66472622176912 5.00853003376246 H -5.81786520873114 -1.76321684473289 3.66199087982090 H -2.85279744949687 -1.36261784946138 4.64965322809106 N -5.70159453904554 -3.86241017586852 1.72472932303706 N -6.50325318093311 -3.80321652685504 0.91611834710264 Bond Distances (Angstroems) --------------------------- N1-C2=1.4644 N1-Mo8=2.1477 N1-C32=1.4961 C2-N1=1.4644 C2-C3=1.5090 C2-H20=1.1038 C2-H21=1.1117 C3-C2=1.5090 C3-N4=1.4814 C3-H22=1.0982 C3-H23=1.1064 N4-C3=1.4814 N4-C5=1.4768 N4-Mo8=2.2225 N4-C11=1.4949 C5-N4=1.4768 C5-C6=1.5376 C5-H18=1.0957 C5-H19=1.1079 C6-C5=1.5376 C6-N7=1.4604 C6-H16=1.1100 C6-H17=1.1046 N7-C6=1.4604 N7-Mo8=2.0974 N7-C46=1.4869 Mo8-N1=2.1477 Mo8-N4=2.2225 Mo8-N7=2.0974 Mo8-N9=2.1027 Mo8-N126=2.2836 Mo8-N130=2.0249 N9-Mo8=2.1027 N9-C10=1.4679 N9-C60=1.4888 C10-N9=1.4679 C10-C11=1.5205 C10-H12=1.1048 C10-H13=1.1006 C11-N4=1.4949 C11-C10=1.5205 C11-H14=1.1016 C11-H15=1.0991 H12-C10=1.1048 H13-C10=1.1006 H14-C11=1.1016 H15-C11=1.0991 H16-C6=1.1100 H17-C6=1.1046 H18-C5=1.0957 H19-C5=1.1079 H20-C2=1.1038 H21-C2=1.1117 H22-C3=1.0982 H23-C3=1.1064 C24-C25=1.5275 C24-H66=1.1009 C24-H67=1.0989 C24-H68=1.0994 C25-C24=1.5275 C25-C26=1.5207 C25-H69=1.1010 C25-H70=1.1030 C26-C25=1.5207 C26-O27=1.4514 C26-H71=1.0986 C26-H72=1.0991 O27-C26=1.4514 O27-C28=1.3644 C28-O27=1.3644 C28-O29=1.2232 C28-N30=1.3713 O29-C28=1.2232 N30-C28=1.3713 N30-C31=1.4542 N30-H73=1.0200 C31-N30=1.4542 C31-C32=1.5325 C31-H74=1.0961 C31-H75=1.0991 C32-N1=1.4961 C32-C31=1.5325 C32-C33=1.5648 C32-C37=1.5540 C33-C32=1.5648 C33-C34=1.5372 C33-H76=1.0961 C33-H77=1.1018 C34-C33=1.5372 C34-C35=1.5284 C34-H78=1.1011 C34-H79=1.1032 C35-C34=1.5284 C35-C36=1.5477 C35-H80=1.1003 C35-H81=1.1024 C36-C35=1.5477 C36-C37=1.5375 C36-H82=1.1004 C36-H83=1.1011 C37-C32=1.5540 C37-C36=1.5375 C37-H84=1.0981 C37-H85=1.1011 C38-C39=1.5284 C38-H86=1.1004 C38-H87=1.1003 C38-H88=1.0984 C39-C38=1.5284 C39-C40=1.5156 C39-H89=1.1016 C39-H90=1.1015 C40-C39=1.5156 C40-O41=1.4496 C40-H91=1.1011 C40-H92=1.1012 O41-C40=1.4496 O41-C42=1.3625 C42-O41=1.3625 C42-O43=1.2319 C42-N44=1.3556 O43-C42=1.2319 N44-C42=1.3556 N44-C45=1.4514 N44-H93=1.0144 C45-N44=1.4514 C45-C46=1.5549 C45-H94=1.0998 C45-H95=1.0944 C46-N7=1.4869 C46-C45=1.5549 C46-C47=1.5532 C46-C51=1.5707 C47-C46=1.5532 C47-C48=1.5403 C47-H96=1.1012 C47-H97=1.1022 C48-C47=1.5403 C48-C49=1.5401 C48-H98=1.1019 C48-H99=1.0984 C49-C48=1.5401 C49-C50=1.5269 C49-H100=1.1035 C49-H101=1.1004 C50-C49=1.5269 C50-C51=1.5324 C50-H102=1.1040 C50-H103=1.1013 C51-C46=1.5707 C51-C50=1.5324 C51-H104=1.0991 C51-H105=1.0961 C52-C53=1.5279 C52-H106=1.0986 C52-H107=1.1006 C52-H108=1.1007 C53-C52=1.5279 C53-C54=1.5163 C53-H109=1.1017 C53-H110=1.1016 C54-C53=1.5163 C54-O55=1.4449 C54-H111=1.1017 C54-H112=1.1016 O55-C54=1.4449 O55-C56=1.3685 C56-O55=1.3685 C56-O57=1.2235 C56-N58=1.3692 O57-C56=1.2235 N58-C56=1.3692 N58-C59=1.4515 N58-H129=1.0259 C59-N58=1.4515 C59-C60=1.5434 C59-H114=1.0989 C59-H115=1.1029 C60-N9=1.4888 C60-C59=1.5434 C60-C61=1.5473 C60-C65=1.5787 C61-C60=1.5473 C61-C62=1.5374 C61-H116=1.1007 C61-H117=1.1006 C62-C61=1.5374 C62-C63=1.5487 C62-H118=1.0985 C62-H119=1.1014 C63-C62=1.5487 C63-C64=1.5299 C63-H120=1.1005 C63-H121=1.1031 C64-C63=1.5299 C64-C65=1.5294 C64-H122=1.1040 C64-H123=1.1019 C65-C60=1.5787 C65-C64=1.5294 C65-H124=1.0984 C65-H125=1.1035 H66-C24=1.1009 H67-C24=1.0989 H68-C24=1.0994 H69-C25=1.1010 H70-C25=1.1030 H71-C26=1.0986 H72-C26=1.0991 H73-N30=1.0200 H74-C31=1.0961 H75-C31=1.0991 H76-C33=1.0961 H77-C33=1.1018 H78-C34=1.1011 H79-C34=1.1032 H80-C35=1.1003 H81-C35=1.1024 H82-C36=1.1004 H83-C36=1.1011 H84-C37=1.0981 H85-C37=1.1011 H86-C38=1.1004 H87-C38=1.1003 H88-C38=1.0984 H89-C39=1.1016 H90-C39=1.1015 H91-C40=1.1011 H92-C40=1.1012 H93-N44=1.0144 H94-C45=1.0998 H95-C45=1.0944 H96-C47=1.1012 H97-C47=1.1022 H98-C48=1.1019 H99-C48=1.0984 H100-C49=1.1035 H101-C49=1.1004 H102-C50=1.1040 H103-C50=1.1013 H104-C51=1.0991 H105-C51=1.0961 H106-C52=1.0986 H107-C52=1.1006 H108-C52=1.1007 H109-C53=1.1017 H110-C53=1.1016 H111-C54=1.1017 H112-C54=1.1016 H113-N126=1.0250 H114-C59=1.0989 H115-C59=1.1029 H116-C61=1.1007 H117-C61=1.1006 H118-C62=1.0985 H119-C62=1.1014 H120-C63=1.1005 H121-C63=1.1031 H122-C64=1.1040 H123-C64=1.1019 H124-C65=1.0984 H125-C65=1.1035 N126-Mo8=2.2836 N126-H113=1.0250 N126-H127=1.0306 N126-H128=1.0232 H127-N126=1.0306 H128-N126=1.0232 H129-N58=1.0259 N130-Mo8=2.0249 N130-N131=1.1402 N131-N130=1.1402 C H Rav=1.1011 sigma=0.0029 Rmin=1.0944 Rmax=1.1117 69 C C Rav=1.5380 sigma=0.0160 Rmin=1.5090 Rmax=1.5787 30 N H Rav=1.0232 sigma=0.0051 Rmin=1.0144 Rmax=1.0306 6 N C Rav=1.4514 sigma=0.0454 Rmin=1.3556 Rmax=1.4961 15 N N Rav=1.1402 sigma=0.0000 Rmin=1.1402 Rmax=1.1402 1 O C Rav=1.3466 sigma=0.0918 Rmin=1.2232 Rmax=1.4514 9 Mo N Rav=2.1465 sigma=0.0853 Rmin=2.0249 Rmax=2.2836 6 selected bond angles (degree) -------------------- Mo8-N1-C2=108.68 C32-N1-C2=110.38 C32-N1-Mo8=132.42 C3-C2-N1=110.68 H20-C2-N1=112.32 H20-C2-C3=106.19 H21-C2-N1=112.15 H21-C2-C3=110.03 H21-C2-H20=105.19 N4-C3-C2=111.05 H22-C3-C2=108.27 H22-C3-N4=106.33 H23-C3-C2=111.57 H23-C3-N4=110.86 H23-C3-H22=108.56 C5-N4-C3=112.99 Mo8-N4-C3=106.94 Mo8-N4-C5=102.56 C11-N4-C3=110.75 C11-N4-C5=112.27 C11-N4-Mo8=110.93 C6-C5-N4=110.99 H18-C5-N4=107.44 H18-C5-C6=110.12 H19-C5-N4=110.33 H19-C5-C6=110.22 H19-C5-H18=107.63 N7-C6-C5=112.64 H16-C6-C5=106.49 H16-C6-N7=112.41 H17-C6-C5=108.88 H17-C6-N7=110.05 H17-C6-H16=106.07 Mo8-N7-C6=112.08 C46-N7-C6=114.80 C46-N7-Mo8=130.87 N4-Mo8-N1= 81.09 N7-Mo8-N1=144.46 N7-Mo8-N4= 76.86 N9-Mo8-N1=108.34 N9-Mo8-N4= 77.35 N9-Mo8-N7= 93.66 N126-Mo8-N1=109.19 N126-Mo8-N4=169.67 N126-Mo8-N7= 94.49 N126-Mo8-N9= 97.84 N130-Mo8-N1= 78.20 N130-Mo8-N4= 96.12 N130-Mo8-N7= 76.86 N130-Mo8-N9=169.62 N130-Mo8-N126= 87.25 C10-N9-Mo8=106.43 C60-N9-Mo8=141.91 C60-N9-C10=110.27 C11-C10-N9=110.73 H12-C10-N9=110.31 H12-C10-C11=107.91 H13-C10-N9=113.23 H13-C10-C11=107.82 H13-C10-H12=106.61 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=318.30 C3-C2-N1-C32=166.03 H20-C2-N1-Mo8=199.82 H20-C2-N1-C32= 47.55 H21-C2-N1-Mo8= 81.59 H21-C2-N1-C32=289.32 N4-C3-C2-N1= 53.39 N4-C3-C2-H20=175.54 N4-C3-C2-H21=288.88 H22-C3-C2-N1=297.01 H22-C3-C2-H20= 59.16 H22-C3-C2-H21=172.51 H23-C3-C2-N1=177.61 H23-C3-C2-H20=299.76 H23-C3-C2-H21= 53.11 C5-N4-C3-C2= 76.43 C5-N4-C3-H22=193.99 C5-N4-C3-H23=311.80 Mo8-N4-C3-C2=324.33 Mo8-N4-C3-H22= 81.90 Mo8-N4-C3-H23=199.71 C11-N4-C3-C2=203.36 C11-N4-C3-H22=320.92 C11-N4-C3-H23= 78.74 C6-C5-N4-C3=198.11 C6-C5-N4-Mo8=312.86 C6-C5-N4-C11= 71.98 H18-C5-N4-C3=318.56 H18-C5-N4-Mo8= 73.31 H18-C5-N4-C11=192.43 H19-C5-N4-C3= 75.62 H19-C5-N4-Mo8=190.38 H19-C5-N4-C11=309.50 N7-C6-C5-N4= 23.44 N7-C6-C5-H18=264.59 N7-C6-C5-H19=145.98 H16-C6-C5-N4=147.10 H16-C6-C5-H18= 28.25 H16-C6-C5-H19=269.64 H17-C6-C5-N4=261.07 H17-C6-C5-H18=142.22 H17-C6-C5-H19= 23.62 Mo8-N7-C6-C5= 15.55 Mo8-N7-C6-H16=255.23 Mo8-N7-C6-H17=137.25 C46-N7-C6-C5=180.41 C46-N7-C6-H16= 60.10 C46-N7-C6-H17=302.11 N4-Mo8-N1-C2= 16.82 N4-Mo8-N1-C32=160.60 N7-Mo8-N1-C2=324.80 N7-Mo8-N1-C32=108.58 N9-Mo8-N1-C2= 90.23 N9-Mo8-N1-C32=234.02 N126-Mo8-N1-C2=195.75 N126-Mo8-N1-C32=339.54 N130-Mo8-N1-C2=278.59 N130-Mo8-N1-C32= 62.38 N1-Mo8-N4-C3= 10.32 N1-Mo8-N4-C5=251.23 N1-Mo8-N4-C11=131.18 N7-Mo8-N4-C3=162.25 N7-Mo8-N4-C5= 43.16 N7-Mo8-N4-C11=283.11 N9-Mo8-N4-C3=259.12 N9-Mo8-N4-C5=140.04 N9-Mo8-N4-C11= 19.98 N126-Mo8-N4-C3=195.94 N126-Mo8-N4-C5= 76.85 N126-Mo8-N4-C11=316.80 N130-Mo8-N4-C3= 87.31 N130-Mo8-N4-C5=328.23 N130-Mo8-N4-C11=208.17 N1-Mo8-N7-C6= 20.37 N1-Mo8-N7-C46=218.64 N4-Mo8-N7-C6=327.27 N4-Mo8-N7-C46=165.54 N9-Mo8-N7-C6=251.17 N9-Mo8-N7-C46= 89.44 N126-Mo8-N7-C6=153.00 N126-Mo8-N7-C46=351.26 N130-Mo8-N7-C6= 66.88 N130-Mo8-N7-C46=265.15 C10-N9-Mo8-N1=244.43 C10-N9-Mo8-N4=320.45 C10-N9-Mo8-N7= 36.10 C10-N9-Mo8-N126=131.15 C10-N9-Mo8-N130= 12.26 C60-N9-Mo8-N1= 80.32 C60-N9-Mo8-N4=156.33 C60-N9-Mo8-N7=231.98 C60-N9-Mo8-N126=327.03 C60-N9-Mo8-N130=208.14 C11-C10-N9-Mo8= 54.79 C11-C10-N9-C60=224.42 H12-C10-N9-Mo8=295.41 H12-C10-N9-C60=105.04 H13-C10-N9-Mo8=176.03 H13-C10-N9-C60=345.66 CMA Distance (Angstroems) --------------------------- R(CMA): 2.5555 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 305 : : # atomic orbitals 304 : : # shells 188 : : # electrons 323 : : 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 1 210.0964702 0.210096E+03 0.193E+03 0.67 0.0 T 2 42.4796452 -0.167617E+03 0.116E+03 0.22 1.0 T 3 301.0479885 0.258568E+03 0.726E+01 0.13 1.0 T 4 177.0484784 -0.124000E+03 0.522E+01 0.19 1.0 T 5 -57.6826904 -0.234731E+03 0.407E+01 0.45 1.0 T 6 -62.3678238 -0.468513E+01 0.268E+01 0.03 1.0 T 7 -142.1529898 -0.797852E+02 0.146E+01 0.04 1.0 T 8 -174.8525422 -0.326996E+02 0.132E+01 0.08 1.0 T 9 -173.9564359 0.896106E+00 0.951E+00 0.24 1.0 T 10 -177.9173415 -0.396091E+01 0.594E+00 0.53 1.0 T 11 -178.2688877 -0.351546E+00 0.494E+00 0.59 1.0 T 12 -179.4522541 -0.118337E+01 0.361E+00 0.85 1.0 T 13 -179.5414203 -0.891662E-01 0.314E+00 0.61 1.0 T 14 -178.2217661 0.131965E+01 0.402E+00 0.39 1.0 T 15 -179.5534625 -0.133170E+01 0.182E+00 0.44 1.0 T 16 -179.5625261 -0.906363E-02 0.145E+00 0.03 1.0 T 17 -179.6286938 -0.661677E-01 0.123E+00 0.75 1.0 T 18 -179.6823954 -0.537015E-01 0.650E-01 0.47 1.0 T 19 -179.7038646 -0.214693E-01 0.440E-01 0.48 1.0 T 20 -179.7096647 -0.580009E-02 0.271E-01 0.46 1.0 T 21 -179.7085460 0.111872E-02 0.500E-01 0.74 1.0 T 22 -179.7130308 -0.448478E-02 0.210E-01 0.63 1.0 T 23 -179.7133016 -0.270833E-03 0.118E-01 0.63 1.0 T 24 -179.7138544 -0.552784E-03 0.583E-02 0.65 1.0 T 25 -179.7139299 -0.754782E-04 0.674E-02 0.66 1.0 T 26 -179.7139918 -0.619626E-04 0.286E-02 0.66 1.0 T 27 -179.7140113 -0.194799E-04 0.144E-02 0.66 1.0 T 28 -179.7140146 -0.327284E-05 0.866E-03 0.65 1.0 T 29 -179.7140184 -0.378450E-05 0.582E-03 0.66 1.5 T 30 -179.7140188 -0.441862E-06 0.422E-03 0.65 2.1 T 31 -179.7140198 -0.932842E-06 0.233E-03 0.66 3.7 T 32 -179.7140199 -0.186540E-06 0.158E-03 0.66 5.5 T 33 -179.7140200 -0.109454E-06 0.974E-04 0.66 9.0 T 34 -179.7140201 -0.677633E-07 0.521E-04 0.66 16.8 T *** convergence criteria satisfied after 34 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7724819 -21.0203 ... ... ... ... 156 2.0000 -0.3898098 -10.6073 157 2.0000 -0.3854053 -10.4874 158 2.0000 -0.3514697 -9.5640 159 2.0000 -0.3345492 -9.1035 160 2.0000 -0.3261151 -8.8740 161 1.9968 -0.2963054 -8.0629 162 1.0032 -0.2853853 -7.7657 (HOMO) 163 0.0000 -0.2613095 -7.1106 (LUMO) 164 -0.2454818 -6.6799 165 -0.2428337 -6.6078 166 -0.2369805 -6.4486 167 -0.2204682 -5.9992 ... ... ... 304 2.0144807 54.8168 ------------------------------------------------------------- HL-Gap 0.0240758 Eh 0.6551 eV Fermi-level -0.2820964 Eh -7.6762 eV SCC (total) 0 d, 0 h, 0 min, 0.716 sec SCC setup ... 0 min, 0.004 sec ( 0.510%) Dispersion ... 0 min, 0.003 sec ( 0.356%) classical contributions ... 0 min, 0.000 sec ( 0.059%) integral evaluation ... 0 min, 0.016 sec ( 2.172%) iterations ... 0 min, 0.613 sec ( 85.634%) molecular gradient ... 0 min, 0.079 sec ( 11.059%) printout ... 0 min, 0.001 sec ( 0.202%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -177.754819226891 Eh :: :: total w/o Gsasa/hb -177.708250531168 Eh :: :: gradient norm 0.111436624652 Eh/a0 :: :: HOMO-LUMO gap 0.655136307388 eV :: ::.................................................:: :: SCC energy -179.714020115516 Eh :: :: -> isotropic ES 0.302377176736 Eh :: :: -> anisotropic ES 0.021051286061 Eh :: :: -> anisotropic XC 0.088184315295 Eh :: :: -> dispersion -0.171742944404 Eh :: :: -> Gsolv -0.093248900863 Eh :: :: -> Gelec -0.046680205141 Eh :: :: -> Gsasa -0.051092575594 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.949224212867 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000032 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: last geometry written to: xtblast.xyz ######################################################################## [ERROR] Program stopped due to fatal error -7- Geometry optimization failed -6- xtb_geoopt: Trying to recover from failed geometry optimization -5- xtb_geoopt: Geometry optimization did not converge -4- optimizer_ancopt: Could not relax structure -3- optimizer_relax: SCF not converged, aborting... -2- xtb_calculator_singlepoint: Electronic structure method terminated -1- scf: Self consistent charge iterator did not converge ########################################################################